Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-10208.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10217. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------- glycogen_3482 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.0962 1.2195 -1.4355 C 1.1723 0.3319 -1.2107 O -1.0344 0.8753 -0.385 C 0.255 2.7397 -1.4248 O 2.3614 0.8438 -1.8502 C 1.0781 -1.1319 -1.697 C -2.4639 1.0323 -0.4913 C 1.6208 3.1151 -2.058 O -0.7585 3.4879 -2.0955 C 2.7412 2.1896 -1.5298 O 0.09 -1.9073 -0.9896 O -2.8894 -0.184 0.1619 C -3.0704 2.3124 0.1745 O 1.9427 4.4801 -1.7947 O 2.9546 2.3938 -0.1172 C 0.0897 -3.3373 -1.2069 C -4.2298 -0.3018 0.6843 C -3.5728 2.0431 1.6152 O -2.1839 3.4229 0.218 C 4.0242 1.7297 0.5906 O -0.4076 -3.9919 -0.0216 C -0.6687 -3.824 -2.4768 C -4.5906 0.8716 1.6559 C -5.2637 -0.5433 -0.4454 O -4.1547 3.2199 2.1789 C 3.6202 1.7152 2.1031 C 5.3831 2.4609 0.3563 C -1.8229 -3.935 0.2526 C -2.2057 -3.8113 -2.2698 O -0.3315 -3.0815 -3.646 O -4.6947 0.4328 3.011 O -4.9604 -1.721 -1.1824 O 4.7322 1.4361 2.9778 C 2.5321 0.6844 2.5 C 6.464 2.1433 1.4238 O 5.9213 2.1493 -0.9281 C -2.6107 -4.5261 -0.9532 C -2.0906 -4.6807 1.5823 O -2.8399 -4.442 -3.3814 C 5.887 2.2796 2.8517 O 2.9072 -0.6528 2.1763 O 7.6004 2.9909 1.267 O -4.0186 -4.435 -0.7483 O -1.3912 -4.0929 2.6744 O 5.5918 3.6333 3.1947 H -0.4998 0.9633 -2.4202 H 1.3767 0.2714 -0.1437 H 0.2898 3.0732 -0.3844 H 2.0636 -1.5872 -1.549 H 0.8808 -1.1186 -2.7696 H -2.7808 0.9673 -1.5364 H 1.5561 3.0021 -3.1448 H -0.7592 3.1596 -3.019 H 3.648 2.4207 -2.0916 H -3.9269 2.6354 -0.4253 H 2.8075 4.6311 -2.2308 H 1.1188 -3.7044 -1.2637 H -4.2104 -1.2283 1.2648 H -2.7016 1.7938 2.2291 H -2.71 4.1722 0.5682 H 4.1338 0.6923 0.259 H -0.3576 -4.8538 -2.6734 H -5.5774 1.2731 1.4044 H -5.2884 0.299 -1.1393 H -6.2638 -0.6688 -0.0236 H -4.3829 2.9828 3.1019 H 3.2235 2.7007 2.3701 H 5.2004 3.539 0.3657 H -2.1175 -2.8919 0.3985 H -2.5546 -2.7749 -2.2459 H -0.8939 -3.4427 -4.3649 H -5.3961 -0.2509 3.0139 H -5.702 -1.8229 -1.8162 H 2.3541 0.7229 3.5773 H 1.5813 0.9196 2.0222 H 6.8061 1.1122 1.2924 H 6.0852 1.1823 -0.9164 H -2.3707 -5.5893 -1.0462 H -1.778 -5.7248 1.5082 H -3.1538 -4.6567 1.8292 H -2.4819 -5.3552 -3.3896 H 6.625 1.9244 3.5737 H 2.1748 -1.2165 2.5052 H 8.217 2.7295 1.9826 H -4.4249 -4.865 -1.5309 H -1.6394 -4.6394 3.4509 H 5.2107 3.589 4.0965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5644 estimate D2E/DX2 ! ! R2 R(1,3) 1.4499 estimate D2E/DX2 ! ! R3 R(1,4) 1.5603 estimate D2E/DX2 ! ! R4 R(1,46) 1.0946 estimate D2E/DX2 ! ! R5 R(2,5) 1.4439 estimate D2E/DX2 ! ! R6 R(2,6) 1.5453 estimate D2E/DX2 ! ! R7 R(2,47) 1.0881 estimate D2E/DX2 ! ! R8 R(3,7) 1.442 estimate D2E/DX2 ! ! R9 R(4,8) 1.5515 estimate D2E/DX2 ! ! R10 R(4,9) 1.4272 estimate D2E/DX2 ! ! R11 R(4,48) 1.0931 estimate D2E/DX2 ! ! R12 R(5,10) 1.4346 estimate D2E/DX2 ! ! R13 R(6,11) 1.4415 estimate D2E/DX2 ! ! R14 R(6,49) 1.0956 estimate D2E/DX2 ! ! R15 R(6,50) 1.0907 estimate D2E/DX2 ! ! R16 R(7,12) 1.4447 estimate D2E/DX2 ! ! R17 R(7,13) 1.5652 estimate D2E/DX2 ! ! R18 R(7,51) 1.094 estimate D2E/DX2 ! ! R19 R(8,10) 1.5462 estimate D2E/DX2 ! ! R20 R(8,14) 1.4269 estimate D2E/DX2 ! ! R21 R(8,52) 1.0946 estimate D2E/DX2 ! ! R22 R(9,53) 0.9801 estimate D2E/DX2 ! ! R23 R(10,15) 1.4431 estimate D2E/DX2 ! ! R24 R(10,54) 1.0915 estimate D2E/DX2 ! ! R25 R(11,16) 1.4464 estimate D2E/DX2 ! ! R26 R(12,17) 1.4434 estimate D2E/DX2 ! ! R27 R(13,18) 1.5494 estimate D2E/DX2 ! ! R28 R(13,19) 1.4216 estimate D2E/DX2 ! ! R29 R(13,55) 1.0944 estimate D2E/DX2 ! ! R30 R(14,56) 0.9802 estimate D2E/DX2 ! ! R31 R(15,20) 1.4443 estimate D2E/DX2 ! ! R32 R(16,21) 1.4425 estimate D2E/DX2 ! ! R33 R(16,22) 1.5571 estimate D2E/DX2 ! ! R34 R(16,57) 1.0941 estimate D2E/DX2 ! ! R35 R(17,23) 1.5656 estimate D2E/DX2 ! ! R36 R(17,24) 1.5503 estimate D2E/DX2 ! ! R37 R(17,58) 1.0935 estimate D2E/DX2 ! ! R38 R(18,23) 1.5524 estimate D2E/DX2 ! ! R39 R(18,25) 1.4287 estimate D2E/DX2 ! ! R40 R(18,59) 1.0945 estimate D2E/DX2 ! ! R41 R(19,60) 0.9802 estimate D2E/DX2 ! ! R42 R(20,26) 1.5656 estimate D2E/DX2 ! ! R43 R(20,27) 1.5608 estimate D2E/DX2 ! ! R44 R(20,61) 1.0946 estimate D2E/DX2 ! ! R45 R(21,28) 1.4427 estimate D2E/DX2 ! ! R46 R(22,29) 1.5509 estimate D2E/DX2 ! ! R47 R(22,30) 1.4255 estimate D2E/DX2 ! ! R48 R(22,62) 1.0936 estimate D2E/DX2 ! ! R49 R(23,31) 1.4282 estimate D2E/DX2 ! ! R50 R(23,63) 1.0946 estimate D2E/DX2 ! ! R51 R(24,32) 1.422 estimate D2E/DX2 ! ! R52 R(24,64) 1.0916 estimate D2E/DX2 ! ! R53 R(24,65) 1.0926 estimate D2E/DX2 ! ! R54 R(25,66) 0.9799 estimate D2E/DX2 ! ! R55 R(26,33) 1.4421 estimate D2E/DX2 ! ! R56 R(26,34) 1.5505 estimate D2E/DX2 ! ! R57 R(26,67) 1.0954 estimate D2E/DX2 ! ! R58 R(27,35) 1.552 estimate D2E/DX2 ! ! R59 R(27,36) 1.427 estimate D2E/DX2 ! ! R60 R(27,68) 1.0935 estimate D2E/DX2 ! ! R61 R(28,37) 1.5569 estimate D2E/DX2 ! ! R62 R(28,38) 1.5478 estimate D2E/DX2 ! ! R63 R(28,69) 1.0937 estimate D2E/DX2 ! ! R64 R(29,37) 1.5519 estimate D2E/DX2 ! ! R65 R(29,39) 1.4268 estimate D2E/DX2 ! ! R66 R(29,70) 1.0938 estimate D2E/DX2 ! ! R67 R(30,71) 0.9816 estimate D2E/DX2 ! ! R68 R(31,72) 0.9795 estimate D2E/DX2 ! ! R69 R(32,73) 0.9808 estimate D2E/DX2 ! ! R70 R(33,40) 1.4356 estimate D2E/DX2 ! ! R71 R(34,41) 1.426 estimate D2E/DX2 ! ! R72 R(34,74) 1.0926 estimate D2E/DX2 ! ! R73 R(34,75) 1.0898 estimate D2E/DX2 ! ! R74 R(35,40) 1.5461 estimate D2E/DX2 ! ! R75 R(35,42) 1.4263 estimate D2E/DX2 ! ! R76 R(35,76) 1.0943 estimate D2E/DX2 ! ! R77 R(36,77) 0.9809 estimate D2E/DX2 ! ! R78 R(37,43) 1.4256 estimate D2E/DX2 ! ! R79 R(37,78) 1.0939 estimate D2E/DX2 ! ! R80 R(38,44) 1.4239 estimate D2E/DX2 ! ! R81 R(38,79) 1.0924 estimate D2E/DX2 ! ! R82 R(38,80) 1.0918 estimate D2E/DX2 ! ! R83 R(39,81) 0.9809 estimate D2E/DX2 ! ! R84 R(40,45) 1.4273 estimate D2E/DX2 ! ! R85 R(40,82) 1.0918 estimate D2E/DX2 ! ! R86 R(41,83) 0.981 estimate D2E/DX2 ! ! R87 R(42,84) 0.9801 estimate D2E/DX2 ! ! R88 R(43,85) 0.981 estimate D2E/DX2 ! ! R89 R(44,86) 0.9814 estimate D2E/DX2 ! ! R90 R(45,87) 0.98 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.611 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.672 estimate D2E/DX2 ! ! A3 A(2,1,46) 107.1839 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.8376 estimate D2E/DX2 ! ! A5 A(3,1,46) 110.9546 estimate D2E/DX2 ! ! A6 A(4,1,46) 108.4941 estimate D2E/DX2 ! ! A7 A(1,2,5) 113.7629 estimate D2E/DX2 ! ! A8 A(1,2,6) 116.2813 estimate D2E/DX2 ! ! A9 A(1,2,47) 108.9519 estimate D2E/DX2 ! ! A10 A(5,2,6) 104.2787 estimate D2E/DX2 ! ! A11 A(5,2,47) 107.4165 estimate D2E/DX2 ! ! A12 A(6,2,47) 105.508 estimate D2E/DX2 ! ! A13 A(1,3,7) 124.2081 estimate D2E/DX2 ! ! A14 A(1,4,8) 115.5362 estimate D2E/DX2 ! ! A15 A(1,4,9) 110.3479 estimate D2E/DX2 ! ! A16 A(1,4,48) 108.1166 estimate D2E/DX2 ! ! A17 A(8,4,9) 107.8481 estimate D2E/DX2 ! ! A18 A(8,4,48) 106.654 estimate D2E/DX2 ! ! A19 A(9,4,48) 108.0565 estimate D2E/DX2 ! ! A20 A(2,5,10) 116.8513 estimate D2E/DX2 ! ! A21 A(2,6,11) 113.383 estimate D2E/DX2 ! ! A22 A(2,6,49) 107.2351 estimate D2E/DX2 ! ! A23 A(2,6,50) 107.9959 estimate D2E/DX2 ! ! A24 A(11,6,49) 109.0706 estimate D2E/DX2 ! ! A25 A(11,6,50) 111.4174 estimate D2E/DX2 ! ! A26 A(49,6,50) 107.4951 estimate D2E/DX2 ! ! A27 A(3,7,12) 99.6121 estimate D2E/DX2 ! ! A28 A(3,7,13) 116.22 estimate D2E/DX2 ! ! A29 A(3,7,51) 110.5547 estimate D2E/DX2 ! ! A30 A(12,7,13) 112.4644 estimate D2E/DX2 ! ! A31 A(12,7,51) 107.2527 estimate D2E/DX2 ! ! A32 A(13,7,51) 110.042 estimate D2E/DX2 ! ! A33 A(4,8,10) 110.709 estimate D2E/DX2 ! ! A34 A(4,8,14) 110.7767 estimate D2E/DX2 ! ! A35 A(4,8,52) 109.1596 estimate D2E/DX2 ! ! A36 A(10,8,14) 110.2474 estimate D2E/DX2 ! ! A37 A(10,8,52) 108.676 estimate D2E/DX2 ! ! A38 A(14,8,52) 107.1755 estimate D2E/DX2 ! ! A39 A(4,9,53) 105.5278 estimate D2E/DX2 ! ! A40 A(5,10,8) 107.0602 estimate D2E/DX2 ! ! A41 A(5,10,15) 112.9853 estimate D2E/DX2 ! ! A42 A(5,10,54) 107.6751 estimate D2E/DX2 ! ! A43 A(8,10,15) 110.9055 estimate D2E/DX2 ! ! A44 A(8,10,54) 107.4238 estimate D2E/DX2 ! ! A45 A(15,10,54) 110.5492 estimate D2E/DX2 ! ! A46 A(6,11,16) 117.272 estimate D2E/DX2 ! ! A47 A(7,12,17) 120.3882 estimate D2E/DX2 ! ! A48 A(7,13,18) 112.2744 estimate D2E/DX2 ! ! A49 A(7,13,19) 114.2209 estimate D2E/DX2 ! ! A50 A(7,13,55) 108.1504 estimate D2E/DX2 ! ! A51 A(18,13,19) 108.0307 estimate D2E/DX2 ! ! A52 A(18,13,55) 107.8877 estimate D2E/DX2 ! ! A53 A(19,13,55) 105.9177 estimate D2E/DX2 ! ! A54 A(8,14,56) 105.3246 estimate D2E/DX2 ! ! A55 A(10,15,20) 121.6098 estimate D2E/DX2 ! ! A56 A(11,16,21) 108.9822 estimate D2E/DX2 ! ! A57 A(11,16,22) 115.5713 estimate D2E/DX2 ! ! A58 A(11,16,57) 109.8358 estimate D2E/DX2 ! ! A59 A(21,16,22) 111.1236 estimate D2E/DX2 ! ! A60 A(21,16,57) 102.3962 estimate D2E/DX2 ! ! A61 A(22,16,57) 108.1136 estimate D2E/DX2 ! ! A62 A(12,17,23) 112.1757 estimate D2E/DX2 ! ! A63 A(12,17,24) 111.6099 estimate D2E/DX2 ! ! A64 A(12,17,58) 104.1701 estimate D2E/DX2 ! ! A65 A(23,17,24) 114.5373 estimate D2E/DX2 ! ! A66 A(23,17,58) 108.0391 estimate D2E/DX2 ! ! A67 A(24,17,58) 105.4668 estimate D2E/DX2 ! ! A68 A(13,18,23) 111.6007 estimate D2E/DX2 ! ! A69 A(13,18,25) 110.8413 estimate D2E/DX2 ! ! A70 A(13,18,59) 107.6397 estimate D2E/DX2 ! ! A71 A(23,18,25) 110.133 estimate D2E/DX2 ! ! A72 A(23,18,59) 109.5884 estimate D2E/DX2 ! ! A73 A(25,18,59) 106.8876 estimate D2E/DX2 ! ! A74 A(13,19,60) 105.8647 estimate D2E/DX2 ! ! A75 A(15,20,26) 106.6544 estimate D2E/DX2 ! ! A76 A(15,20,27) 110.8415 estimate D2E/DX2 ! ! A77 A(15,20,61) 111.19 estimate D2E/DX2 ! ! A78 A(26,20,27) 111.9642 estimate D2E/DX2 ! ! A79 A(26,20,61) 108.0427 estimate D2E/DX2 ! ! A80 A(27,20,61) 108.1399 estimate D2E/DX2 ! ! A81 A(16,21,28) 118.4551 estimate D2E/DX2 ! ! A82 A(16,22,29) 111.7936 estimate D2E/DX2 ! ! A83 A(16,22,30) 113.0099 estimate D2E/DX2 ! ! A84 A(16,22,62) 107.6012 estimate D2E/DX2 ! ! A85 A(29,22,30) 109.8544 estimate D2E/DX2 ! ! A86 A(29,22,62) 108.278 estimate D2E/DX2 ! ! A87 A(30,22,62) 106.0064 estimate D2E/DX2 ! ! A88 A(17,23,18) 113.4676 estimate D2E/DX2 ! ! A89 A(17,23,31) 112.0468 estimate D2E/DX2 ! ! A90 A(17,23,63) 109.8814 estimate D2E/DX2 ! ! A91 A(18,23,31) 107.7294 estimate D2E/DX2 ! ! A92 A(18,23,63) 107.9522 estimate D2E/DX2 ! ! A93 A(31,23,63) 105.3661 estimate D2E/DX2 ! ! A94 A(17,24,32) 111.3726 estimate D2E/DX2 ! ! A95 A(17,24,64) 110.9836 estimate D2E/DX2 ! ! A96 A(17,24,65) 110.3041 estimate D2E/DX2 ! ! A97 A(32,24,64) 108.3258 estimate D2E/DX2 ! ! A98 A(32,24,65) 107.468 estimate D2E/DX2 ! ! A99 A(64,24,65) 108.2589 estimate D2E/DX2 ! ! A100 A(18,25,66) 105.497 estimate D2E/DX2 ! ! A101 A(20,26,33) 112.8797 estimate D2E/DX2 ! ! A102 A(20,26,34) 115.7567 estimate D2E/DX2 ! ! A103 A(20,26,67) 108.6995 estimate D2E/DX2 ! ! A104 A(33,26,34) 104.9047 estimate D2E/DX2 ! ! A105 A(33,26,67) 107.7908 estimate D2E/DX2 ! ! A106 A(34,26,67) 106.3545 estimate D2E/DX2 ! ! A107 A(20,27,35) 114.0311 estimate D2E/DX2 ! ! A108 A(20,27,36) 111.1721 estimate D2E/DX2 ! ! A109 A(20,27,68) 108.3679 estimate D2E/DX2 ! ! A110 A(35,27,36) 108.1628 estimate D2E/DX2 ! ! A111 A(35,27,68) 108.1918 estimate D2E/DX2 ! ! A112 A(36,27,68) 106.6202 estimate D2E/DX2 ! ! A113 A(21,28,37) 109.5245 estimate D2E/DX2 ! ! A114 A(21,28,38) 108.2962 estimate D2E/DX2 ! ! A115 A(21,28,69) 109.0996 estimate D2E/DX2 ! ! A116 A(37,28,38) 113.2602 estimate D2E/DX2 ! ! A117 A(37,28,69) 109.2155 estimate D2E/DX2 ! ! A118 A(38,28,69) 107.3554 estimate D2E/DX2 ! ! A119 A(22,29,37) 111.5977 estimate D2E/DX2 ! ! A120 A(22,29,39) 109.4452 estimate D2E/DX2 ! ! A121 A(22,29,70) 109.0738 estimate D2E/DX2 ! ! A122 A(37,29,39) 109.9603 estimate D2E/DX2 ! ! A123 A(37,29,70) 109.5506 estimate D2E/DX2 ! ! A124 A(39,29,70) 107.1027 estimate D2E/DX2 ! ! A125 A(22,30,71) 105.8726 estimate D2E/DX2 ! ! A126 A(23,31,72) 105.6325 estimate D2E/DX2 ! ! A127 A(24,32,73) 105.0508 estimate D2E/DX2 ! ! A128 A(26,33,40) 116.9551 estimate D2E/DX2 ! ! A129 A(26,34,41) 112.3773 estimate D2E/DX2 ! ! A130 A(26,34,74) 110.0784 estimate D2E/DX2 ! ! A131 A(26,34,75) 110.8891 estimate D2E/DX2 ! ! A132 A(41,34,74) 107.4403 estimate D2E/DX2 ! ! A133 A(41,34,75) 109.4112 estimate D2E/DX2 ! ! A134 A(74,34,75) 106.4129 estimate D2E/DX2 ! ! A135 A(27,35,40) 110.9332 estimate D2E/DX2 ! ! A136 A(27,35,42) 110.9566 estimate D2E/DX2 ! ! A137 A(27,35,76) 109.1447 estimate D2E/DX2 ! ! A138 A(40,35,42) 110.2721 estimate D2E/DX2 ! ! A139 A(40,35,76) 108.0976 estimate D2E/DX2 ! ! A140 A(42,35,76) 107.3172 estimate D2E/DX2 ! ! A141 A(27,36,77) 105.5187 estimate D2E/DX2 ! ! A142 A(28,37,29) 110.4953 estimate D2E/DX2 ! ! A143 A(28,37,43) 111.3541 estimate D2E/DX2 ! ! A144 A(28,37,78) 108.8948 estimate D2E/DX2 ! ! A145 A(29,37,43) 110.5009 estimate D2E/DX2 ! ! A146 A(29,37,78) 108.5591 estimate D2E/DX2 ! ! A147 A(43,37,78) 106.9173 estimate D2E/DX2 ! ! A148 A(28,38,44) 112.0285 estimate D2E/DX2 ! ! A149 A(28,38,79) 110.6525 estimate D2E/DX2 ! ! A150 A(28,38,80) 110.6166 estimate D2E/DX2 ! ! A151 A(44,38,79) 107.8204 estimate D2E/DX2 ! ! A152 A(44,38,80) 107.2069 estimate D2E/DX2 ! ! A153 A(79,38,80) 108.3622 estimate D2E/DX2 ! ! A154 A(29,39,81) 104.8224 estimate D2E/DX2 ! ! A155 A(33,40,35) 109.24 estimate D2E/DX2 ! ! A156 A(33,40,45) 111.7016 estimate D2E/DX2 ! ! A157 A(33,40,82) 107.1267 estimate D2E/DX2 ! ! A158 A(35,40,45) 112.5029 estimate D2E/DX2 ! ! A159 A(35,40,82) 109.2558 estimate D2E/DX2 ! ! A160 A(45,40,82) 106.8236 estimate D2E/DX2 ! ! A161 A(34,41,83) 105.4466 estimate D2E/DX2 ! ! A162 A(35,42,84) 105.2173 estimate D2E/DX2 ! ! A163 A(37,43,85) 105.4463 estimate D2E/DX2 ! ! A164 A(38,44,86) 104.6401 estimate D2E/DX2 ! ! A165 A(40,45,87) 104.9918 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -159.7318 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 79.0717 estimate D2E/DX2 ! ! D3 D(3,1,2,47) -39.9318 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -37.3031 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -158.4996 estimate D2E/DX2 ! ! D6 D(4,1,2,47) 82.4969 estimate D2E/DX2 ! ! D7 D(46,1,2,5) 81.3936 estimate D2E/DX2 ! ! D8 D(46,1,2,6) -39.8029 estimate D2E/DX2 ! ! D9 D(46,1,2,47) -158.8064 estimate D2E/DX2 ! ! D10 D(2,1,3,7) -154.5259 estimate D2E/DX2 ! ! D11 D(4,1,3,7) 83.1496 estimate D2E/DX2 ! ! D12 D(46,1,3,7) -38.1419 estimate D2E/DX2 ! ! D13 D(2,1,4,8) 36.1556 estimate D2E/DX2 ! ! D14 D(2,1,4,9) 158.8027 estimate D2E/DX2 ! ! D15 D(2,1,4,48) -83.2174 estimate D2E/DX2 ! ! D16 D(3,1,4,8) 155.5383 estimate D2E/DX2 ! ! D17 D(3,1,4,9) -81.8146 estimate D2E/DX2 ! ! D18 D(3,1,4,48) 36.1653 estimate D2E/DX2 ! ! D19 D(46,1,4,8) -81.7581 estimate D2E/DX2 ! ! D20 D(46,1,4,9) 40.889 estimate D2E/DX2 ! ! D21 D(46,1,4,48) 158.8689 estimate D2E/DX2 ! ! D22 D(1,2,5,10) 55.0735 estimate D2E/DX2 ! ! D23 D(6,2,5,10) -177.2452 estimate D2E/DX2 ! ! D24 D(47,2,5,10) -65.5919 estimate D2E/DX2 ! ! D25 D(1,2,6,11) -64.3833 estimate D2E/DX2 ! ! D26 D(1,2,6,49) 175.1631 estimate D2E/DX2 ! ! D27 D(1,2,6,50) 59.5863 estimate D2E/DX2 ! ! D28 D(5,2,6,11) 169.5013 estimate D2E/DX2 ! ! D29 D(5,2,6,49) 49.0477 estimate D2E/DX2 ! ! D30 D(5,2,6,50) -66.5291 estimate D2E/DX2 ! ! D31 D(47,2,6,11) 56.4756 estimate D2E/DX2 ! ! D32 D(47,2,6,49) -63.978 estimate D2E/DX2 ! ! D33 D(47,2,6,50) -179.5548 estimate D2E/DX2 ! ! D34 D(1,3,7,12) 139.9492 estimate D2E/DX2 ! ! D35 D(1,3,7,13) -99.0261 estimate D2E/DX2 ! ! D36 D(1,3,7,51) 27.3201 estimate D2E/DX2 ! ! D37 D(1,4,8,10) -47.503 estimate D2E/DX2 ! ! D38 D(1,4,8,14) -170.1283 estimate D2E/DX2 ! ! D39 D(1,4,8,52) 72.0851 estimate D2E/DX2 ! ! D40 D(9,4,8,10) -171.4676 estimate D2E/DX2 ! ! D41 D(9,4,8,14) 65.9071 estimate D2E/DX2 ! ! D42 D(9,4,8,52) -51.8795 estimate D2E/DX2 ! ! D43 D(48,4,8,10) 72.6705 estimate D2E/DX2 ! ! D44 D(48,4,8,14) -49.9548 estimate D2E/DX2 ! ! D45 D(48,4,8,52) -167.7414 estimate D2E/DX2 ! ! D46 D(1,4,9,53) -61.8595 estimate D2E/DX2 ! ! D47 D(8,4,9,53) 65.1848 estimate D2E/DX2 ! ! D48 D(48,4,9,53) -179.8764 estimate D2E/DX2 ! ! D49 D(2,5,10,8) -64.6082 estimate D2E/DX2 ! ! D50 D(2,5,10,15) 57.7772 estimate D2E/DX2 ! ! D51 D(2,5,10,54) -179.8557 estimate D2E/DX2 ! ! D52 D(2,6,11,16) -169.3997 estimate D2E/DX2 ! ! D53 D(49,6,11,16) -49.9914 estimate D2E/DX2 ! ! D54 D(50,6,11,16) 68.5163 estimate D2E/DX2 ! ! D55 D(3,7,12,17) 160.2619 estimate D2E/DX2 ! ! D56 D(13,7,12,17) 36.5559 estimate D2E/DX2 ! ! D57 D(51,7,12,17) -84.5575 estimate D2E/DX2 ! ! D58 D(3,7,13,18) -94.5952 estimate D2E/DX2 ! ! D59 D(3,7,13,19) 28.843 estimate D2E/DX2 ! ! D60 D(3,7,13,55) 146.4853 estimate D2E/DX2 ! ! D61 D(12,7,13,18) 19.2992 estimate D2E/DX2 ! ! D62 D(12,7,13,19) 142.7374 estimate D2E/DX2 ! ! D63 D(12,7,13,55) -99.6202 estimate D2E/DX2 ! ! D64 D(51,7,13,18) 138.8022 estimate D2E/DX2 ! ! D65 D(51,7,13,19) -97.7596 estimate D2E/DX2 ! ! D66 D(51,7,13,55) 19.8827 estimate D2E/DX2 ! ! D67 D(4,8,10,5) 58.0941 estimate D2E/DX2 ! ! D68 D(4,8,10,15) -65.5803 estimate D2E/DX2 ! ! D69 D(4,8,10,54) 173.5095 estimate D2E/DX2 ! ! D70 D(14,8,10,5) -178.9731 estimate D2E/DX2 ! ! D71 D(14,8,10,15) 57.3525 estimate D2E/DX2 ! ! D72 D(14,8,10,54) -63.5577 estimate D2E/DX2 ! ! D73 D(52,8,10,5) -61.7842 estimate D2E/DX2 ! ! D74 D(52,8,10,15) 174.5414 estimate D2E/DX2 ! ! D75 D(52,8,10,54) 53.6313 estimate D2E/DX2 ! ! D76 D(4,8,14,56) -179.635 estimate D2E/DX2 ! ! D77 D(10,8,14,56) 57.4718 estimate D2E/DX2 ! ! D78 D(52,8,14,56) -60.6436 estimate D2E/DX2 ! ! D79 D(5,10,15,20) 65.0674 estimate D2E/DX2 ! ! D80 D(8,10,15,20) -174.7236 estimate D2E/DX2 ! ! D81 D(54,10,15,20) -55.6779 estimate D2E/DX2 ! ! D82 D(6,11,16,21) 150.9273 estimate D2E/DX2 ! ! D83 D(6,11,16,22) -83.1223 estimate D2E/DX2 ! ! D84 D(6,11,16,57) 39.494 estimate D2E/DX2 ! ! D85 D(7,12,17,23) -53.6495 estimate D2E/DX2 ! ! D86 D(7,12,17,24) 76.4279 estimate D2E/DX2 ! ! D87 D(7,12,17,58) -170.2526 estimate D2E/DX2 ! ! D88 D(7,13,18,23) -55.1609 estimate D2E/DX2 ! ! D89 D(7,13,18,25) -178.3119 estimate D2E/DX2 ! ! D90 D(7,13,18,59) 65.1225 estimate D2E/DX2 ! ! D91 D(19,13,18,23) 178.0003 estimate D2E/DX2 ! ! D92 D(19,13,18,25) 54.8493 estimate D2E/DX2 ! ! D93 D(19,13,18,59) -61.7163 estimate D2E/DX2 ! ! D94 D(55,13,18,23) 63.9128 estimate D2E/DX2 ! ! D95 D(55,13,18,25) -59.2383 estimate D2E/DX2 ! ! D96 D(55,13,18,59) -175.8038 estimate D2E/DX2 ! ! D97 D(7,13,19,60) 174.3479 estimate D2E/DX2 ! ! D98 D(18,13,19,60) -59.953 estimate D2E/DX2 ! ! D99 D(55,13,19,60) 55.4339 estimate D2E/DX2 ! ! D100 D(10,15,20,26) -157.8979 estimate D2E/DX2 ! ! D101 D(10,15,20,27) 79.9871 estimate D2E/DX2 ! ! D102 D(10,15,20,61) -40.3362 estimate D2E/DX2 ! ! D103 D(11,16,21,28) 74.4895 estimate D2E/DX2 ! ! D104 D(22,16,21,28) -53.9897 estimate D2E/DX2 ! ! D105 D(57,16,21,28) -169.2144 estimate D2E/DX2 ! ! D106 D(11,16,22,29) -77.0156 estimate D2E/DX2 ! ! D107 D(11,16,22,30) 47.5394 estimate D2E/DX2 ! ! D108 D(11,16,22,62) 164.2202 estimate D2E/DX2 ! ! D109 D(21,16,22,29) 47.8348 estimate D2E/DX2 ! ! D110 D(21,16,22,30) 172.3898 estimate D2E/DX2 ! ! D111 D(21,16,22,62) -70.9293 estimate D2E/DX2 ! ! D112 D(57,16,22,29) 159.4586 estimate D2E/DX2 ! ! D113 D(57,16,22,30) -75.9864 estimate D2E/DX2 ! ! D114 D(57,16,22,62) 40.6945 estimate D2E/DX2 ! ! D115 D(12,17,23,18) 12.2099 estimate D2E/DX2 ! ! D116 D(12,17,23,31) -110.0655 estimate D2E/DX2 ! ! D117 D(12,17,23,63) 133.1612 estimate D2E/DX2 ! ! D118 D(24,17,23,18) -116.3446 estimate D2E/DX2 ! ! D119 D(24,17,23,31) 121.38 estimate D2E/DX2 ! ! D120 D(24,17,23,63) 4.6068 estimate D2E/DX2 ! ! D121 D(58,17,23,18) 126.4628 estimate D2E/DX2 ! ! D122 D(58,17,23,31) 4.1874 estimate D2E/DX2 ! ! D123 D(58,17,23,63) -112.5858 estimate D2E/DX2 ! ! D124 D(12,17,24,32) 58.5079 estimate D2E/DX2 ! ! D125 D(12,17,24,64) -62.2703 estimate D2E/DX2 ! ! D126 D(12,17,24,65) 177.7493 estimate D2E/DX2 ! ! D127 D(23,17,24,32) -172.6538 estimate D2E/DX2 ! ! D128 D(23,17,24,64) 66.568 estimate D2E/DX2 ! ! D129 D(23,17,24,65) -53.4124 estimate D2E/DX2 ! ! D130 D(58,17,24,32) -54.0 estimate D2E/DX2 ! ! D131 D(58,17,24,64) -174.7782 estimate D2E/DX2 ! ! D132 D(58,17,24,65) 65.2414 estimate D2E/DX2 ! ! D133 D(13,18,23,17) 38.4275 estimate D2E/DX2 ! ! D134 D(13,18,23,31) 163.0672 estimate D2E/DX2 ! ! D135 D(13,18,23,63) -83.6032 estimate D2E/DX2 ! ! D136 D(25,18,23,17) 161.9806 estimate D2E/DX2 ! ! D137 D(25,18,23,31) -73.3797 estimate D2E/DX2 ! ! D138 D(25,18,23,63) 39.9499 estimate D2E/DX2 ! ! D139 D(59,18,23,17) -80.7055 estimate D2E/DX2 ! ! D140 D(59,18,23,31) 43.9342 estimate D2E/DX2 ! ! D141 D(59,18,23,63) 157.2638 estimate D2E/DX2 ! ! D142 D(13,18,25,66) -175.9732 estimate D2E/DX2 ! ! D143 D(23,18,25,66) 60.0327 estimate D2E/DX2 ! ! D144 D(59,18,25,66) -58.9449 estimate D2E/DX2 ! ! D145 D(15,20,26,33) -163.3964 estimate D2E/DX2 ! ! D146 D(15,20,26,34) 75.7009 estimate D2E/DX2 ! ! D147 D(15,20,26,67) -43.8616 estimate D2E/DX2 ! ! D148 D(27,20,26,33) -41.9921 estimate D2E/DX2 ! ! D149 D(27,20,26,34) -162.8949 estimate D2E/DX2 ! ! D150 D(27,20,26,67) 77.5426 estimate D2E/DX2 ! ! D151 D(61,20,26,33) 76.9835 estimate D2E/DX2 ! ! D152 D(61,20,26,34) -43.9192 estimate D2E/DX2 ! ! D153 D(61,20,26,67) -163.4817 estimate D2E/DX2 ! ! D154 D(15,20,27,35) 159.9891 estimate D2E/DX2 ! ! D155 D(15,20,27,36) -77.4156 estimate D2E/DX2 ! ! D156 D(15,20,27,68) 39.4435 estimate D2E/DX2 ! ! D157 D(26,20,27,35) 41.0292 estimate D2E/DX2 ! ! D158 D(26,20,27,36) 163.6245 estimate D2E/DX2 ! ! D159 D(26,20,27,68) -79.5164 estimate D2E/DX2 ! ! D160 D(61,20,27,35) -77.8891 estimate D2E/DX2 ! ! D161 D(61,20,27,36) 44.7062 estimate D2E/DX2 ! ! D162 D(61,20,27,68) 161.5653 estimate D2E/DX2 ! ! D163 D(16,21,28,37) 57.198 estimate D2E/DX2 ! ! D164 D(16,21,28,38) -178.8459 estimate D2E/DX2 ! ! D165 D(16,21,28,69) -62.296 estimate D2E/DX2 ! ! D166 D(16,22,29,37) -49.7807 estimate D2E/DX2 ! ! D167 D(16,22,29,39) -171.7266 estimate D2E/DX2 ! ! D168 D(16,22,29,70) 71.3973 estimate D2E/DX2 ! ! D169 D(30,22,29,37) -176.0773 estimate D2E/DX2 ! ! D170 D(30,22,29,39) 61.9768 estimate D2E/DX2 ! ! D171 D(30,22,29,70) -54.8993 estimate D2E/DX2 ! ! D172 D(62,22,29,37) 68.5809 estimate D2E/DX2 ! ! D173 D(62,22,29,39) -53.3649 estimate D2E/DX2 ! ! D174 D(62,22,29,70) -170.2411 estimate D2E/DX2 ! ! D175 D(16,22,30,71) -177.3697 estimate D2E/DX2 ! ! D176 D(29,22,30,71) -51.7644 estimate D2E/DX2 ! ! D177 D(62,22,30,71) 65.0104 estimate D2E/DX2 ! ! D178 D(17,23,31,72) -59.1704 estimate D2E/DX2 ! ! D179 D(18,23,31,72) 175.3407 estimate D2E/DX2 ! ! D180 D(63,23,31,72) 60.2883 estimate D2E/DX2 ! ! D181 D(17,24,32,73) 175.6033 estimate D2E/DX2 ! ! D182 D(64,24,32,73) -62.0724 estimate D2E/DX2 ! ! D183 D(65,24,32,73) 54.6865 estimate D2E/DX2 ! ! D184 D(20,26,33,40) 54.7377 estimate D2E/DX2 ! ! D185 D(34,26,33,40) -178.3635 estimate D2E/DX2 ! ! D186 D(67,26,33,40) -65.3202 estimate D2E/DX2 ! ! D187 D(20,26,34,41) 57.7895 estimate D2E/DX2 ! ! D188 D(20,26,34,74) 177.4976 estimate D2E/DX2 ! ! D189 D(20,26,34,75) -65.0182 estimate D2E/DX2 ! ! D190 D(33,26,34,41) -67.3199 estimate D2E/DX2 ! ! D191 D(33,26,34,74) 52.3881 estimate D2E/DX2 ! ! D192 D(33,26,34,75) 169.8724 estimate D2E/DX2 ! ! D193 D(67,26,34,41) 178.6247 estimate D2E/DX2 ! ! D194 D(67,26,34,74) -61.6673 estimate D2E/DX2 ! ! D195 D(67,26,34,75) 55.817 estimate D2E/DX2 ! ! D196 D(20,27,35,40) -48.2746 estimate D2E/DX2 ! ! D197 D(20,27,35,42) -171.2136 estimate D2E/DX2 ! ! D198 D(20,27,35,76) 70.7283 estimate D2E/DX2 ! ! D199 D(36,27,35,40) -172.5007 estimate D2E/DX2 ! ! D200 D(36,27,35,42) 64.5603 estimate D2E/DX2 ! ! D201 D(36,27,35,76) -53.4977 estimate D2E/DX2 ! ! D202 D(68,27,35,40) 72.3694 estimate D2E/DX2 ! ! D203 D(68,27,35,42) -50.5697 estimate D2E/DX2 ! ! D204 D(68,27,35,76) -168.6277 estimate D2E/DX2 ! ! D205 D(20,27,36,77) -62.5064 estimate D2E/DX2 ! ! D206 D(35,27,36,77) 63.415 estimate D2E/DX2 ! ! D207 D(68,27,36,77) 179.5713 estimate D2E/DX2 ! ! D208 D(21,28,37,29) -54.2261 estimate D2E/DX2 ! ! D209 D(21,28,37,43) -177.428 estimate D2E/DX2 ! ! D210 D(21,28,37,78) 64.923 estimate D2E/DX2 ! ! D211 D(38,28,37,29) -175.2218 estimate D2E/DX2 ! ! D212 D(38,28,37,43) 61.5764 estimate D2E/DX2 ! ! D213 D(38,28,37,78) -56.0727 estimate D2E/DX2 ! ! D214 D(69,28,37,29) 65.1967 estimate D2E/DX2 ! ! D215 D(69,28,37,43) -58.0052 estimate D2E/DX2 ! ! D216 D(69,28,37,78) -175.6543 estimate D2E/DX2 ! ! D217 D(21,28,38,44) 60.1889 estimate D2E/DX2 ! ! D218 D(21,28,38,79) -60.1631 estimate D2E/DX2 ! ! D219 D(21,28,38,80) 179.738 estimate D2E/DX2 ! ! D220 D(37,28,38,44) -178.1244 estimate D2E/DX2 ! ! D221 D(37,28,38,79) 61.5235 estimate D2E/DX2 ! ! D222 D(37,28,38,80) -58.5753 estimate D2E/DX2 ! ! D223 D(69,28,38,44) -57.483 estimate D2E/DX2 ! ! D224 D(69,28,38,79) -177.835 estimate D2E/DX2 ! ! D225 D(69,28,38,80) 62.0661 estimate D2E/DX2 ! ! D226 D(22,29,37,28) 53.0235 estimate D2E/DX2 ! ! D227 D(22,29,37,43) 176.7193 estimate D2E/DX2 ! ! D228 D(22,29,37,78) -66.3287 estimate D2E/DX2 ! ! D229 D(39,29,37,28) 174.6718 estimate D2E/DX2 ! ! D230 D(39,29,37,43) -61.6324 estimate D2E/DX2 ! ! D231 D(39,29,37,78) 55.3196 estimate D2E/DX2 ! ! D232 D(70,29,37,28) -67.8769 estimate D2E/DX2 ! ! D233 D(70,29,37,43) 55.8189 estimate D2E/DX2 ! ! D234 D(70,29,37,78) 172.7709 estimate D2E/DX2 ! ! D235 D(22,29,39,81) 60.0141 estimate D2E/DX2 ! ! D236 D(37,29,39,81) -62.9095 estimate D2E/DX2 ! ! D237 D(70,29,39,81) 178.1273 estimate D2E/DX2 ! ! D238 D(26,33,40,35) -61.2552 estimate D2E/DX2 ! ! D239 D(26,33,40,45) 63.8583 estimate D2E/DX2 ! ! D240 D(26,33,40,82) -179.488 estimate D2E/DX2 ! ! D241 D(26,34,41,83) 177.4131 estimate D2E/DX2 ! ! D242 D(74,34,41,83) 56.182 estimate D2E/DX2 ! ! D243 D(75,34,41,83) -58.9511 estimate D2E/DX2 ! ! D244 D(27,35,40,33) 55.671 estimate D2E/DX2 ! ! D245 D(27,35,40,45) -68.9757 estimate D2E/DX2 ! ! D246 D(27,35,40,82) 172.5632 estimate D2E/DX2 ! ! D247 D(42,35,40,33) 179.0045 estimate D2E/DX2 ! ! D248 D(42,35,40,45) 54.3578 estimate D2E/DX2 ! ! D249 D(42,35,40,82) -64.1033 estimate D2E/DX2 ! ! D250 D(76,35,40,33) -63.9602 estimate D2E/DX2 ! ! D251 D(76,35,40,45) 171.3931 estimate D2E/DX2 ! ! D252 D(76,35,40,82) 52.932 estimate D2E/DX2 ! ! D253 D(27,35,42,84) 179.2592 estimate D2E/DX2 ! ! D254 D(40,35,42,84) 55.9394 estimate D2E/DX2 ! ! D255 D(76,35,42,84) -61.5791 estimate D2E/DX2 ! ! D256 D(28,37,43,85) -177.4384 estimate D2E/DX2 ! ! D257 D(29,37,43,85) 59.3629 estimate D2E/DX2 ! ! D258 D(78,37,43,85) -58.5998 estimate D2E/DX2 ! ! D259 D(28,38,44,86) 179.678 estimate D2E/DX2 ! ! D260 D(79,38,44,86) -58.3359 estimate D2E/DX2 ! ! D261 D(80,38,44,86) 58.1485 estimate D2E/DX2 ! ! D262 D(33,40,45,87) 54.9172 estimate D2E/DX2 ! ! D263 D(35,40,45,87) 178.1996 estimate D2E/DX2 ! ! D264 D(82,40,45,87) -61.9201 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 522 maximum allowed number of steps= 522. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176007 0.708134 -1.672037 2 6 0 0.838027 -0.637494 -1.226534 3 8 0 -0.646180 1.152521 -0.563537 4 6 0 1.245481 1.774007 -2.065236 5 8 0 2.017193 -0.984654 -1.984168 6 6 0 -0.052225 -1.897997 -1.308124 7 6 0 -1.797902 2.009315 -0.700865 8 6 0 2.506786 1.223281 -2.781536 9 8 0 0.666151 2.771908 -2.905114 10 6 0 3.066984 -0.008097 -2.032717 11 8 0 -1.184043 -1.857745 -0.416290 12 8 0 -2.681986 1.379734 0.252618 13 6 0 -1.571002 3.527318 -0.394320 14 8 0 3.508885 2.233337 -2.889958 15 8 0 3.553588 0.361669 -0.725367 16 6 0 -1.938898 -3.080011 -0.247828 17 6 0 -3.807168 2.103951 0.793844 18 6 0 -1.928853 3.890902 1.068654 19 8 0 -0.248803 3.982684 -0.650086 20 6 0 4.228490 -0.588422 0.127796 21 8 0 -2.523846 -3.092278 1.070668 22 6 0 -3.011657 -3.363440 -1.340324 23 6 0 -3.381580 3.473217 1.422363 24 6 0 -4.970184 2.197875 -0.226972 25 8 0 -1.747879 5.288443 1.303925 26 6 0 4.093522 -0.051396 1.592197 27 6 0 5.720930 -0.754642 -0.297825 28 6 0 -3.659794 -2.240474 1.326694 29 6 0 -4.283089 -2.498895 -1.136852 30 8 0 -2.516120 -3.191251 -2.665780 31 8 0 -3.498615 3.469189 2.845727 32 8 0 -5.413352 0.907507 -0.627834 33 8 0 5.023134 -0.670546 2.504345 34 6 0 2.703063 -0.237348 2.252565 35 6 0 6.632144 -1.346154 0.810586 36 8 0 5.837629 -1.579208 -1.456664 37 6 0 -4.801231 -2.579899 0.323753 38 6 0 -4.074908 -2.416117 2.807459 39 8 0 -5.300453 -2.930627 -2.039196 40 6 0 6.414236 -0.613187 2.154342 41 8 0 2.299295 -1.604459 2.292124 42 8 0 8.005284 -1.282586 0.429978 43 8 0 -5.923477 -1.719325 0.503870 44 8 0 -3.026575 -2.058224 3.702033 45 8 0 6.897075 0.729758 2.128660 46 1 0 -0.437584 0.490878 -2.552078 47 1 0 1.133679 -0.557220 -0.182468 48 1 0 1.592426 2.261015 -1.150185 49 1 0 0.576836 -2.756998 -1.049644 50 1 0 -0.366520 -2.022003 -2.345147 51 1 0 -2.249624 1.890019 -1.690108 52 1 0 2.239350 0.922706 -3.799486 53 1 0 0.367540 2.297252 -3.708959 54 1 0 3.875032 -0.420097 -2.639863 55 1 0 -2.221802 4.109351 -1.054153 56 1 0 4.258630 1.805621 -3.354506 57 1 0 -1.257372 -3.935088 -0.210379 58 1 0 -4.176553 1.462228 1.598521 59 1 0 -1.226244 3.364789 1.722533 60 1 0 -0.267166 4.952394 -0.507966 61 1 0 3.749446 -1.571562 0.081726 62 1 0 -3.296172 -4.416239 -1.259151 63 1 0 -4.053751 4.265702 1.078294 64 1 0 -4.664108 2.748022 -1.118730 65 1 0 -5.824160 2.714478 0.217677 66 1 0 -1.930135 5.419118 2.257826 67 1 0 4.292861 1.025698 1.591031 68 1 0 6.112368 0.228655 -0.572905 69 1 0 -3.361755 -1.196710 1.193032 70 1 0 -4.052055 -1.459230 -1.386147 71 1 0 -3.279956 -3.352088 -3.260979 72 1 0 -4.440779 3.277248 3.032547 73 1 0 -6.186265 1.072711 -1.208669 74 1 0 2.724997 0.127543 3.282184 75 1 0 1.945047 0.349320 1.734043 76 1 0 6.382654 -2.401811 0.954837 77 1 0 5.489428 -2.456711 -1.190516 78 1 0 -5.148329 -3.599689 0.514001 79 1 0 -4.347886 -3.454189 3.010546 80 1 0 -4.931894 -1.782511 3.044206 81 1 0 -5.459166 -3.870432 -1.807371 82 1 0 6.965396 -1.132167 2.941093 83 1 0 1.438041 -1.609042 2.761766 84 1 0 8.499725 -1.662152 1.186328 85 1 0 -6.598440 -2.032889 -0.135305 86 1 0 -3.403320 -2.203657 4.596532 87 1 0 6.679284 1.094397 3.011864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0904157 0.0415299 0.0370519 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6653.2007222536 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.22453667 A.U. after 14 cycles Convg = 0.3102D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17101 -19.15684 -19.15254 -19.15156 -19.15128 Alpha occ. eigenvalues -- -19.15128 -19.15110 -19.14937 -19.14853 -19.14743 Alpha occ. eigenvalues -- -19.14709 -19.14576 -19.14441 -19.14309 -19.14253 Alpha occ. eigenvalues -- -19.14036 -19.13367 -19.13361 -19.13180 -19.13125 Alpha occ. eigenvalues -- -19.12830 -10.29194 -10.28781 -10.28486 -10.27936 Alpha occ. eigenvalues -- -10.24521 -10.24359 -10.24248 -10.24078 -10.23951 Alpha occ. eigenvalues -- -10.23946 -10.23927 -10.23924 -10.23878 -10.23873 Alpha occ. eigenvalues -- -10.23525 -10.23514 -10.23474 -10.23362 -10.23178 Alpha occ. eigenvalues -- -10.22976 -10.22568 -10.22175 -10.22012 -10.22001 Alpha occ. eigenvalues -- -1.05888 -1.05364 -1.05208 -1.04937 -1.04016 Alpha occ. eigenvalues -- -1.03340 -1.02276 -1.02097 -1.01844 -1.01713 Alpha occ. eigenvalues -- -1.01117 -1.00900 -1.00761 -1.00558 -1.00258 Alpha occ. eigenvalues -- -0.99908 -0.99687 -0.99148 -0.98861 -0.98568 Alpha occ. eigenvalues -- -0.98280 -0.78523 -0.77752 -0.77029 -0.76862 Alpha occ. eigenvalues -- -0.76262 -0.75776 -0.74433 -0.74242 -0.69275 Alpha occ. eigenvalues -- -0.68454 -0.67766 -0.66822 -0.65135 -0.63608 Alpha occ. eigenvalues -- -0.63087 -0.61993 -0.61721 -0.61269 -0.60579 Alpha occ. eigenvalues -- -0.59789 -0.57239 -0.56795 -0.56375 -0.55209 Alpha occ. eigenvalues -- -0.54358 -0.52868 -0.52628 -0.52425 -0.52201 Alpha occ. eigenvalues -- -0.51567 -0.51440 -0.51273 -0.51119 -0.50334 Alpha occ. eigenvalues -- -0.50021 -0.49940 -0.49857 -0.49380 -0.48996 Alpha occ. eigenvalues -- -0.48682 -0.47646 -0.47302 -0.47089 -0.46665 Alpha occ. eigenvalues -- -0.46507 -0.46090 -0.45892 -0.45601 -0.45407 Alpha occ. eigenvalues -- -0.45266 -0.44821 -0.43814 -0.43404 -0.42776 Alpha occ. eigenvalues -- -0.42608 -0.42378 -0.41891 -0.41596 -0.41320 Alpha occ. eigenvalues -- -0.41184 -0.40681 -0.40269 -0.39918 -0.39603 Alpha occ. eigenvalues -- -0.39335 -0.39098 -0.38399 -0.37807 -0.37245 Alpha occ. eigenvalues -- -0.36583 -0.36388 -0.36010 -0.35865 -0.35428 Alpha occ. eigenvalues -- -0.35233 -0.34882 -0.34444 -0.34392 -0.33712 Alpha occ. eigenvalues -- -0.33458 -0.33162 -0.32871 -0.32763 -0.32053 Alpha occ. eigenvalues -- -0.31777 -0.31245 -0.30937 -0.30369 -0.30291 Alpha occ. eigenvalues -- -0.30006 -0.29241 -0.29018 -0.28619 -0.28053 Alpha occ. eigenvalues -- -0.27786 -0.27448 -0.27275 -0.27136 -0.27024 Alpha occ. eigenvalues -- -0.26796 -0.26422 -0.25739 -0.25586 -0.25366 Alpha occ. eigenvalues -- -0.25243 -0.24844 -0.24811 -0.24472 -0.24265 Alpha occ. eigenvalues -- -0.23885 -0.23576 Alpha virt. eigenvalues -- 0.04043 0.05262 0.05570 0.05746 0.06219 Alpha virt. eigenvalues -- 0.06886 0.07078 0.07448 0.07789 0.08002 Alpha virt. eigenvalues -- 0.08205 0.08472 0.08748 0.09205 0.09377 Alpha virt. eigenvalues -- 0.09594 0.10416 0.10637 0.11366 0.11804 Alpha virt. eigenvalues -- 0.11872 0.12053 0.12951 0.13353 0.13742 Alpha virt. eigenvalues -- 0.14213 0.14374 0.14661 0.14953 0.15704 Alpha virt. eigenvalues -- 0.15845 0.16042 0.16220 0.16333 0.16584 Alpha virt. eigenvalues -- 0.16707 0.17302 0.17525 0.17856 0.17946 Alpha virt. eigenvalues -- 0.18237 0.18451 0.18613 0.18847 0.19242 Alpha virt. eigenvalues -- 0.19557 0.19849 0.20041 0.20285 0.20310 Alpha virt. eigenvalues -- 0.20895 0.21192 0.21317 0.21400 0.21567 Alpha virt. eigenvalues -- 0.22057 0.22750 0.23134 0.23536 0.23943 Alpha virt. eigenvalues -- 0.24130 0.24591 0.24695 0.24964 0.25104 Alpha virt. eigenvalues -- 0.25302 0.25549 0.25900 0.26251 0.26670 Alpha virt. eigenvalues -- 0.27481 0.27849 0.28025 0.28269 0.28816 Alpha virt. eigenvalues -- 0.29411 0.29676 0.29857 0.30244 0.30518 Alpha virt. eigenvalues -- 0.31104 0.31493 0.31754 0.32266 0.33303 Alpha virt. eigenvalues -- 0.33403 0.33815 0.34089 0.35225 0.37016 Alpha virt. eigenvalues -- 0.49173 0.50805 0.51035 0.52303 0.52516 Alpha virt. eigenvalues -- 0.53221 0.53544 0.53725 0.54525 0.54894 Alpha virt. eigenvalues -- 0.55381 0.55505 0.55895 0.55983 0.56436 Alpha virt. eigenvalues -- 0.56578 0.56753 0.57339 0.57645 0.58147 Alpha virt. eigenvalues -- 0.58201 0.58543 0.58802 0.59683 0.60270 Alpha virt. eigenvalues -- 0.60638 0.60910 0.61345 0.61508 0.62004 Alpha virt. eigenvalues -- 0.62423 0.62806 0.63127 0.63891 0.64008 Alpha virt. eigenvalues -- 0.64383 0.64916 0.65152 0.65464 0.66397 Alpha virt. eigenvalues -- 0.66547 0.67123 0.67879 0.68731 0.68796 Alpha virt. eigenvalues -- 0.69368 0.69778 0.70368 0.70872 0.71453 Alpha virt. eigenvalues -- 0.71902 0.72040 0.72764 0.73221 0.73533 Alpha virt. eigenvalues -- 0.73747 0.74862 0.75227 0.75664 0.76014 Alpha virt. eigenvalues -- 0.76946 0.77431 0.77644 0.78078 0.78932 Alpha virt. eigenvalues -- 0.79223 0.79481 0.79838 0.80505 0.81198 Alpha virt. eigenvalues -- 0.81307 0.81407 0.81671 0.81837 0.82113 Alpha virt. eigenvalues -- 0.82377 0.82847 0.83229 0.83443 0.83567 Alpha virt. eigenvalues -- 0.83913 0.84389 0.84435 0.85014 0.85370 Alpha virt. eigenvalues -- 0.85755 0.86085 0.86194 0.86805 0.86996 Alpha virt. eigenvalues -- 0.87449 0.87824 0.88402 0.88465 0.88875 Alpha virt. eigenvalues -- 0.88991 0.89408 0.89432 0.89751 0.90281 Alpha virt. eigenvalues -- 0.90999 0.91124 0.91489 0.91927 0.92229 Alpha virt. eigenvalues -- 0.92813 0.93216 0.93743 0.93888 0.94607 Alpha virt. eigenvalues -- 0.94964 0.95315 0.95825 0.96157 0.96460 Alpha virt. eigenvalues -- 0.96749 0.97354 0.97723 0.97874 0.98994 Alpha virt. eigenvalues -- 0.99483 0.99723 1.00400 1.00586 1.00777 Alpha virt. eigenvalues -- 1.01348 1.02411 1.02608 1.03131 1.03526 Alpha virt. eigenvalues -- 1.04003 1.04343 1.04612 1.05131 1.05397 Alpha virt. eigenvalues -- 1.06103 1.07084 1.07390 1.08686 1.09081 Alpha virt. eigenvalues -- 1.09317 1.09560 1.10152 1.10939 1.11572 Alpha virt. eigenvalues -- 1.12532 1.12773 1.12964 1.13808 1.14009 Alpha virt. eigenvalues -- 1.14751 1.15326 1.16380 1.17362 1.18117 Alpha virt. eigenvalues -- 1.18629 1.19641 1.19718 1.20295 1.20724 Alpha virt. eigenvalues -- 1.21040 1.21854 1.22549 1.22980 1.23500 Alpha virt. eigenvalues -- 1.23713 1.23886 1.24728 1.25482 1.26407 Alpha virt. eigenvalues -- 1.26562 1.27107 1.27681 1.28657 1.28827 Alpha virt. eigenvalues -- 1.29821 1.30139 1.30534 1.30813 1.31229 Alpha virt. eigenvalues -- 1.32783 1.32870 1.33759 1.34672 1.34950 Alpha virt. eigenvalues -- 1.35256 1.36753 1.37112 1.37689 1.38073 Alpha virt. eigenvalues -- 1.39261 1.39865 1.40287 1.40710 1.41343 Alpha virt. eigenvalues -- 1.42029 1.42255 1.43189 1.45030 1.45604 Alpha virt. eigenvalues -- 1.46331 1.47242 1.48411 1.49031 1.51034 Alpha virt. eigenvalues -- 1.51828 1.52190 1.52880 1.53222 1.53966 Alpha virt. eigenvalues -- 1.54991 1.56494 1.56547 1.57520 1.58286 Alpha virt. eigenvalues -- 1.58591 1.58979 1.60147 1.60563 1.61217 Alpha virt. eigenvalues -- 1.62021 1.62605 1.62901 1.63705 1.64072 Alpha virt. eigenvalues -- 1.64292 1.64678 1.65574 1.66528 1.66790 Alpha virt. eigenvalues -- 1.67743 1.67903 1.68462 1.69172 1.70032 Alpha virt. eigenvalues -- 1.70242 1.70805 1.71228 1.71729 1.72189 Alpha virt. eigenvalues -- 1.72890 1.73574 1.74405 1.74671 1.75220 Alpha virt. eigenvalues -- 1.75521 1.75589 1.76111 1.76355 1.77703 Alpha virt. eigenvalues -- 1.78158 1.78974 1.79594 1.79610 1.79930 Alpha virt. eigenvalues -- 1.80529 1.81227 1.81418 1.81746 1.81801 Alpha virt. eigenvalues -- 1.82010 1.83185 1.83492 1.83587 1.84026 Alpha virt. eigenvalues -- 1.85482 1.85781 1.86136 1.86298 1.86890 Alpha virt. eigenvalues -- 1.87287 1.87969 1.88395 1.88908 1.89034 Alpha virt. eigenvalues -- 1.89459 1.89983 1.90072 1.90697 1.91260 Alpha virt. eigenvalues -- 1.91990 1.92346 1.92702 1.93177 1.93360 Alpha virt. eigenvalues -- 1.93932 1.94505 1.94874 1.95508 1.96007 Alpha virt. eigenvalues -- 1.96559 1.97125 1.98154 1.98368 1.99047 Alpha virt. eigenvalues -- 1.99468 1.99618 2.00250 2.00955 2.01579 Alpha virt. eigenvalues -- 2.02297 2.02559 2.03040 2.04167 2.04886 Alpha virt. eigenvalues -- 2.05176 2.06322 2.07508 2.07587 2.07726 Alpha virt. eigenvalues -- 2.08044 2.08421 2.08787 2.09149 2.09401 Alpha virt. eigenvalues -- 2.09676 2.10466 2.10910 2.11444 2.11778 Alpha virt. eigenvalues -- 2.12342 2.12661 2.13235 2.13494 2.14219 Alpha virt. eigenvalues -- 2.14702 2.14974 2.16374 2.16635 2.17293 Alpha virt. eigenvalues -- 2.17498 2.17614 2.18009 2.18557 2.18725 Alpha virt. eigenvalues -- 2.20186 2.20999 2.22386 2.23319 2.24021 Alpha virt. eigenvalues -- 2.24886 2.25262 2.26154 2.26942 2.27230 Alpha virt. eigenvalues -- 2.28403 2.28628 2.29155 2.29767 2.30344 Alpha virt. eigenvalues -- 2.30904 2.31364 2.32246 2.33001 2.33789 Alpha virt. eigenvalues -- 2.34706 2.35490 2.36193 2.36576 2.37735 Alpha virt. eigenvalues -- 2.38427 2.38996 2.39727 2.40342 2.41547 Alpha virt. eigenvalues -- 2.42635 2.43153 2.43370 2.43790 2.44038 Alpha virt. eigenvalues -- 2.44504 2.45033 2.45308 2.46432 2.46837 Alpha virt. eigenvalues -- 2.47408 2.47544 2.48332 2.48882 2.49314 Alpha virt. eigenvalues -- 2.49531 2.50050 2.51234 2.51512 2.51956 Alpha virt. eigenvalues -- 2.52847 2.53496 2.53917 2.54694 2.56118 Alpha virt. eigenvalues -- 2.56910 2.57039 2.57633 2.58271 2.59693 Alpha virt. eigenvalues -- 2.60161 2.61491 2.61732 2.63625 2.64310 Alpha virt. eigenvalues -- 2.65294 2.65757 2.66527 2.67867 2.69788 Alpha virt. eigenvalues -- 2.70059 2.71839 2.72575 2.73607 2.74251 Alpha virt. eigenvalues -- 2.74598 2.75942 2.76455 2.76850 2.79036 Alpha virt. eigenvalues -- 2.81494 2.81910 2.82798 2.84558 2.86193 Alpha virt. eigenvalues -- 2.86422 2.88589 2.89117 2.89311 2.90427 Alpha virt. eigenvalues -- 2.91953 2.92292 2.92514 2.93459 2.94292 Alpha virt. eigenvalues -- 2.94596 2.95280 2.95987 2.96576 2.97716 Alpha virt. eigenvalues -- 2.99214 3.01577 3.01891 3.03310 3.04546 Alpha virt. eigenvalues -- 3.05149 3.05460 3.08572 3.09218 3.10822 Alpha virt. eigenvalues -- 3.12843 3.14207 3.72054 3.72397 3.73671 Alpha virt. eigenvalues -- 3.76979 3.77115 3.77901 3.79512 3.80278 Alpha virt. eigenvalues -- 3.84985 3.87057 3.87193 3.88428 3.90973 Alpha virt. eigenvalues -- 3.93735 3.96797 4.00265 4.03003 4.07936 Alpha virt. eigenvalues -- 4.11726 4.12371 4.16590 4.25400 4.26744 Alpha virt. eigenvalues -- 4.28469 4.28715 4.33138 4.33467 4.35702 Alpha virt. eigenvalues -- 4.37521 4.39924 4.41304 4.44340 4.48932 Alpha virt. eigenvalues -- 4.54725 4.56226 4.56509 4.61128 4.62067 Alpha virt. eigenvalues -- 4.63446 4.65255 4.65872 4.70071 4.71384 Alpha virt. eigenvalues -- 4.73754 4.77323 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.117857 2 C 0.092671 3 O -0.496890 4 C 0.106579 5 O -0.527767 6 C -0.032641 7 C 0.379802 8 C 0.097030 9 O -0.607948 10 C 0.328886 11 O -0.492618 12 O -0.490964 13 C 0.088715 14 O -0.612670 15 O -0.524325 16 C 0.360560 17 C 0.104682 18 C 0.117588 19 O -0.608956 20 C 0.114739 21 O -0.505767 22 C 0.107210 23 C 0.087372 24 C -0.052110 25 O -0.657041 26 C 0.115142 27 C 0.086180 28 C 0.104556 29 C 0.055424 30 O -0.634329 31 O -0.639820 32 O -0.595170 33 O -0.506989 34 C -0.052585 35 C 0.108357 36 O -0.615172 37 C 0.110036 38 C -0.040001 39 O -0.636622 40 C 0.296173 41 O -0.627909 42 O -0.610561 43 O -0.622901 44 O -0.616811 45 O -0.607316 46 H 0.109869 47 H 0.172764 48 H 0.191446 49 H 0.137574 50 H 0.157554 51 H 0.124889 52 H 0.108803 53 H 0.370205 54 H 0.149212 55 H 0.116516 56 H 0.390969 57 H 0.133720 58 H 0.161232 59 H 0.158132 60 H 0.409908 61 H 0.149646 62 H 0.101559 63 H 0.123899 64 H 0.124222 65 H 0.115054 66 H 0.409352 67 H 0.149211 68 H 0.179554 69 H 0.193692 70 H 0.197684 71 H 0.399537 72 H 0.391751 73 H 0.389882 74 H 0.132471 75 H 0.156969 76 H 0.117890 77 H 0.386009 78 H 0.092540 79 H 0.116838 80 H 0.141021 81 H 0.382734 82 H 0.118001 83 H 0.406500 84 H 0.390054 85 H 0.391113 86 H 0.387755 87 H 0.398593 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.227727 2 C 0.265435 3 O -0.496890 4 C 0.298025 5 O -0.527767 6 C 0.262488 7 C 0.504691 8 C 0.205834 9 O -0.237744 10 C 0.478097 11 O -0.492618 12 O -0.490964 13 C 0.205232 14 O -0.221701 15 O -0.524325 16 C 0.494280 17 C 0.265914 18 C 0.275720 19 O -0.199048 20 C 0.264385 21 O -0.505767 22 C 0.208770 23 C 0.211272 24 C 0.187167 25 O -0.247689 26 C 0.264353 27 C 0.265734 28 C 0.298248 29 C 0.253109 30 O -0.234792 31 O -0.248069 32 O -0.205289 33 O -0.506989 34 C 0.236855 35 C 0.226246 36 O -0.229163 37 C 0.202576 38 C 0.217858 39 O -0.253888 40 C 0.414174 41 O -0.221409 42 O -0.220507 43 O -0.231788 44 O -0.229056 45 O -0.208723 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 H 0.000000 72 H 0.000000 73 H 0.000000 74 H 0.000000 75 H 0.000000 76 H 0.000000 77 H 0.000000 78 H 0.000000 79 H 0.000000 80 H 0.000000 81 H 0.000000 82 H 0.000000 83 H 0.000000 84 H 0.000000 85 H 0.000000 86 H 0.000000 87 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 30701.1678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.2921 Y= -2.4335 Z= 1.6824 Tot= 8.8040 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.036259905 RMS 0.006879042 Step number 1 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00288 Eigenvalues --- 0.00358 0.00390 0.00433 0.00452 0.00486 Eigenvalues --- 0.00492 0.00498 0.01032 0.01078 0.01106 Eigenvalues --- 0.01119 0.01121 0.01136 0.01142 0.01158 Eigenvalues --- 0.01214 0.01250 0.01312 0.01319 0.01330 Eigenvalues --- 0.01332 0.01334 0.01335 0.01338 0.01343 Eigenvalues --- 0.01347 0.01353 0.01355 0.01376 0.01401 Eigenvalues --- 0.01406 0.02659 0.02685 0.02687 0.02811 Eigenvalues --- 0.02967 0.02981 0.03005 0.03019 0.03928 Eigenvalues --- 0.03986 0.04053 0.04153 0.04234 0.04260 Eigenvalues --- 0.04273 0.04296 0.04443 0.04483 0.04533 Eigenvalues --- 0.04568 0.04649 0.04673 0.04675 0.04681 Eigenvalues --- 0.04688 0.04694 0.04802 0.04865 0.04879 Eigenvalues --- 0.04961 0.05000 0.05052 0.05062 0.05161 Eigenvalues --- 0.05269 0.05357 0.05382 0.05504 0.05536 Eigenvalues --- 0.05562 0.05571 0.05595 0.05637 0.05734 Eigenvalues --- 0.05991 0.06027 0.06592 0.06656 0.06696 Eigenvalues --- 0.06777 0.06798 0.06920 0.07000 0.07056 Eigenvalues --- 0.07196 0.07230 0.07256 0.07386 0.07456 Eigenvalues --- 0.07482 0.07568 0.07803 0.08078 0.08178 Eigenvalues --- 0.08729 0.09165 0.09524 0.10111 0.10837 Eigenvalues --- 0.11009 0.11217 0.11467 0.11480 0.11500 Eigenvalues --- 0.11648 0.11719 0.11721 0.11857 0.11993 Eigenvalues --- 0.13289 0.13888 0.13930 0.13979 0.13980 Eigenvalues --- 0.14971 0.15126 0.15220 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16404 0.16765 0.17060 Eigenvalues --- 0.17206 0.17293 0.17327 0.17461 0.17777 Eigenvalues --- 0.18269 0.18676 0.18906 0.19077 0.19225 Eigenvalues --- 0.19615 0.19664 0.19748 0.20025 0.20078 Eigenvalues --- 0.20121 0.20128 0.21126 0.21985 0.22037 Eigenvalues --- 0.22051 0.22083 0.24949 0.25000 0.25000 Eigenvalues --- 0.25000 0.25459 0.25526 0.25735 0.26207 Eigenvalues --- 0.26273 0.26299 0.26309 0.26872 0.26879 Eigenvalues --- 0.26933 0.26967 0.27070 0.27090 0.27455 Eigenvalues --- 0.27484 0.27609 0.27624 0.27835 0.28051 Eigenvalues --- 0.34170 0.34198 0.34282 0.34285 0.34286 Eigenvalues --- 0.34290 0.34293 0.34311 0.34322 0.34344 Eigenvalues --- 0.34352 0.34364 0.34376 0.34391 0.34402 Eigenvalues --- 0.34410 0.34410 0.34457 0.34509 0.34516 Eigenvalues --- 0.34536 0.34602 0.34611 0.34629 0.34643 Eigenvalues --- 0.34735 0.34837 0.35035 0.36707 0.37644 Eigenvalues --- 0.37647 0.37850 0.37884 0.38203 0.38257 Eigenvalues --- 0.38718 0.38790 0.38816 0.38999 0.39157 Eigenvalues --- 0.39310 0.39377 0.41175 0.41253 0.41374 Eigenvalues --- 0.41398 0.41418 0.41431 0.41458 0.41521 Eigenvalues --- 0.41564 0.41621 0.41643 0.41886 0.42158 Eigenvalues --- 0.42218 0.51072 0.51107 0.51183 0.51193 Eigenvalues --- 0.51210 0.51218 0.51221 0.51338 0.51339 Eigenvalues --- 0.51362 0.51364 0.51381 0.51403 0.51482 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=5.832D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.190D-01. Angle between NR and scaled steps= 62.78 degrees. Angle between quadratic step and forces= 14.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18512592 RMS(Int)= 0.00378164 Iteration 2 RMS(Cart)= 0.01366125 RMS(Int)= 0.00007434 Iteration 3 RMS(Cart)= 0.00006443 RMS(Int)= 0.00007293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95636 -0.00575 0.00000 -0.00984 -0.00988 2.94647 R2 2.73994 -0.02062 0.00000 -0.02939 -0.02939 2.71055 R3 2.94850 -0.00778 0.00000 -0.01276 -0.01279 2.93570 R4 2.06851 0.00523 0.00000 0.00790 0.00790 2.07641 R5 2.72865 -0.00935 0.00000 -0.01363 -0.01367 2.71498 R6 2.92027 -0.00798 0.00000 -0.01331 -0.01331 2.90695 R7 2.05618 0.00525 0.00000 0.00784 0.00784 2.06403 R8 2.72502 -0.02892 0.00000 -0.04061 -0.04061 2.68441 R9 2.93199 -0.01243 0.00000 -0.02042 -0.02037 2.91161 R10 2.69697 0.00058 0.00000 0.00079 0.00079 2.69776 R11 2.06566 -0.00153 0.00000 -0.00231 -0.00231 2.06335 R12 2.71100 -0.01783 0.00000 -0.02504 -0.02499 2.68601 R13 2.72409 -0.01626 0.00000 -0.02281 -0.02281 2.70129 R14 2.07045 0.00262 0.00000 0.00396 0.00396 2.07441 R15 2.06108 0.00403 0.00000 0.00604 0.00604 2.06712 R16 2.73005 -0.01371 0.00000 -0.02007 -0.02010 2.70995 R17 2.95776 -0.00767 0.00000 -0.01308 -0.01312 2.94464 R18 2.06740 0.00301 0.00000 0.00455 0.00455 2.07195 R19 2.92196 -0.01089 0.00000 -0.01830 -0.01827 2.90369 R20 2.69653 -0.00194 0.00000 -0.00265 -0.00265 2.69388 R21 2.06844 0.00484 0.00000 0.00732 0.00732 2.07576 R22 1.85216 -0.00738 0.00000 -0.00887 -0.00887 1.84329 R23 2.72715 -0.02867 0.00000 -0.04034 -0.04034 2.68681 R24 2.06258 0.00209 0.00000 0.00314 0.00314 2.06573 R25 2.73333 -0.02775 0.00000 -0.03930 -0.03930 2.69403 R26 2.72766 -0.01260 0.00000 -0.01758 -0.01761 2.71005 R27 2.92788 -0.01491 0.00000 -0.02361 -0.02362 2.90427 R28 2.68646 -0.00517 0.00000 -0.00697 -0.00697 2.67949 R29 2.06809 0.00601 0.00000 0.00907 0.00907 2.07716 R30 1.85238 -0.00915 0.00000 -0.01099 -0.01099 1.84139 R31 2.72937 -0.01943 0.00000 -0.02741 -0.02741 2.70196 R32 2.72589 -0.02615 0.00000 -0.03724 -0.03723 2.68866 R33 2.94257 -0.01194 0.00000 -0.02031 -0.02032 2.92225 R34 2.06753 0.00240 0.00000 0.00363 0.00363 2.07116 R35 2.95852 -0.01245 0.00000 -0.02195 -0.02191 2.93661 R36 2.92968 -0.01305 0.00000 -0.02192 -0.02192 2.90776 R37 2.06643 0.00114 0.00000 0.00171 0.00171 2.06814 R38 2.93364 -0.01952 0.00000 -0.03315 -0.03310 2.90054 R39 2.69988 -0.00262 0.00000 -0.00359 -0.00359 2.69629 R40 2.06838 0.00270 0.00000 0.00407 0.00407 2.07245 R41 1.85239 -0.00922 0.00000 -0.01107 -0.01107 1.84131 R42 2.95854 -0.01567 0.00000 -0.02696 -0.02696 2.93158 R43 2.94952 -0.01101 0.00000 -0.01883 -0.01882 2.93070 R44 2.06851 0.00235 0.00000 0.00355 0.00355 2.07207 R45 2.72638 -0.00902 0.00000 -0.01312 -0.01309 2.71329 R46 2.93083 -0.00956 0.00000 -0.01556 -0.01559 2.91524 R47 2.69380 -0.00282 0.00000 -0.00383 -0.00383 2.68997 R48 2.06657 0.00752 0.00000 0.01134 0.01134 2.07791 R49 2.69886 0.00610 0.00000 0.00834 0.00834 2.70719 R50 2.06856 0.00539 0.00000 0.00815 0.00815 2.07671 R51 2.68723 0.00121 0.00000 0.00163 0.00163 2.68886 R52 2.06281 0.00768 0.00000 0.01154 0.01154 2.07435 R53 2.06479 0.00667 0.00000 0.01005 0.01005 2.07484 R54 1.85176 -0.00905 0.00000 -0.01086 -0.01086 1.84090 R55 2.72510 -0.00496 0.00000 -0.00744 -0.00745 2.71765 R56 2.93001 -0.01988 0.00000 -0.03341 -0.03341 2.89660 R57 2.06998 0.00185 0.00000 0.00280 0.00280 2.07278 R58 2.93290 -0.01291 0.00000 -0.02117 -0.02116 2.91174 R59 2.69671 0.00264 0.00000 0.00359 0.00359 2.70031 R60 2.06644 -0.00011 0.00000 -0.00017 -0.00017 2.06627 R61 2.94214 -0.01698 0.00000 -0.02877 -0.02876 2.91338 R62 2.92501 -0.01936 0.00000 -0.03240 -0.03240 2.89261 R63 2.06675 0.00292 0.00000 0.00441 0.00441 2.07117 R64 2.93267 -0.01220 0.00000 -0.01999 -0.01999 2.91268 R65 2.69619 0.00821 0.00000 0.01119 0.01119 2.70738 R66 2.06701 -0.00078 0.00000 -0.00118 -0.00118 2.06583 R67 1.85499 -0.00951 0.00000 -0.01147 -0.01147 1.84353 R68 1.85098 -0.00899 0.00000 -0.01078 -0.01078 1.84020 R69 1.85353 -0.01124 0.00000 -0.01352 -0.01352 1.84001 R70 2.71290 -0.01866 0.00000 -0.02575 -0.02575 2.68714 R71 2.69482 0.00296 0.00000 0.00404 0.00404 2.69886 R72 2.06469 0.00491 0.00000 0.00739 0.00739 2.07208 R73 2.05940 0.00643 0.00000 0.00963 0.00963 2.06903 R74 2.92169 -0.00842 0.00000 -0.01411 -0.01411 2.90758 R75 2.69537 -0.00137 0.00000 -0.00187 -0.00187 2.69351 R76 2.06790 0.00512 0.00000 0.00773 0.00773 2.07563 R77 1.85356 -0.00838 0.00000 -0.01008 -0.01008 1.84348 R78 2.69408 -0.00399 0.00000 -0.00542 -0.00542 2.68866 R79 2.06719 0.00834 0.00000 0.01259 0.01259 2.07978 R80 2.69069 0.00617 0.00000 0.00836 0.00836 2.69905 R81 2.06435 0.00664 0.00000 0.00999 0.00999 2.07434 R82 2.06312 0.00460 0.00000 0.00691 0.00691 2.07003 R83 1.85363 -0.00631 0.00000 -0.00759 -0.00759 1.84604 R84 2.69728 -0.01169 0.00000 -0.01595 -0.01595 2.68133 R85 2.06326 0.00501 0.00000 0.00754 0.00754 2.07080 R86 1.85380 -0.01092 0.00000 -0.01314 -0.01314 1.84066 R87 1.85213 -0.00924 0.00000 -0.01110 -0.01110 1.84104 R88 1.85390 -0.00987 0.00000 -0.01188 -0.01188 1.84202 R89 1.85465 -0.01190 0.00000 -0.01434 -0.01434 1.84031 R90 1.85197 -0.00837 0.00000 -0.01004 -0.01004 1.84193 A1 1.86071 -0.00374 0.00000 -0.00714 -0.00712 1.85359 A2 1.94904 0.00601 0.00000 0.01325 0.01317 1.96221 A3 1.87071 0.00383 0.00000 0.01005 0.01012 1.88084 A4 1.95193 -0.00022 0.00000 -0.00062 -0.00057 1.95136 A5 1.93652 -0.00071 0.00000 -0.00325 -0.00328 1.93324 A6 1.89358 -0.00486 0.00000 -0.01151 -0.01160 1.88198 A7 1.98554 -0.00103 0.00000 -0.00360 -0.00350 1.98203 A8 2.02949 0.01373 0.00000 0.02560 0.02556 2.05505 A9 1.90157 -0.00488 0.00000 -0.00803 -0.00811 1.89346 A10 1.82001 -0.01283 0.00000 -0.02539 -0.02525 1.79476 A11 1.87477 0.00454 0.00000 0.00882 0.00880 1.88357 A12 1.84146 0.00022 0.00000 0.00233 0.00230 1.84376 A13 2.16784 -0.03626 0.00000 -0.06372 -0.06372 2.10412 A14 2.01649 -0.00837 0.00000 -0.01533 -0.01532 2.00117 A15 1.92593 0.00087 0.00000 0.00077 0.00083 1.92677 A16 1.88699 0.00141 0.00000 0.00199 0.00201 1.88900 A17 1.88230 0.00608 0.00000 0.01201 0.01198 1.89429 A18 1.86146 0.00347 0.00000 0.00770 0.00771 1.86917 A19 1.88594 -0.00332 0.00000 -0.00687 -0.00692 1.87902 A20 2.03944 -0.00580 0.00000 -0.01265 -0.01268 2.02676 A21 1.97891 -0.00478 0.00000 -0.00895 -0.00904 1.96987 A22 1.87161 -0.00437 0.00000 -0.01146 -0.01155 1.86006 A23 1.88488 0.00831 0.00000 0.01930 0.01932 1.90420 A24 1.90364 -0.00097 0.00000 -0.00508 -0.00525 1.89840 A25 1.94460 0.00213 0.00000 0.00613 0.00612 1.95072 A26 1.87614 -0.00037 0.00000 -0.00014 -0.00007 1.87607 A27 1.73856 0.01520 0.00000 0.03238 0.03235 1.77091 A28 2.02842 -0.01500 0.00000 -0.03075 -0.03068 1.99774 A29 1.92954 -0.00073 0.00000 -0.00388 -0.00399 1.92556 A30 1.96287 -0.00379 0.00000 -0.00759 -0.00752 1.95535 A31 1.87191 -0.00094 0.00000 -0.00104 -0.00099 1.87092 A32 1.92059 0.00638 0.00000 0.01331 0.01321 1.93380 A33 1.93224 0.00224 0.00000 0.00381 0.00391 1.93614 A34 1.93342 -0.01123 0.00000 -0.02262 -0.02265 1.91077 A35 1.90519 0.00279 0.00000 0.00480 0.00483 1.91002 A36 1.92418 0.00905 0.00000 0.01850 0.01853 1.94271 A37 1.89675 -0.00755 0.00000 -0.01639 -0.01646 1.88030 A38 1.87057 0.00476 0.00000 0.01207 0.01213 1.88270 A39 1.84181 0.00274 0.00000 0.00572 0.00572 1.84753 A40 1.86855 0.00912 0.00000 0.01730 0.01732 1.88587 A41 1.97197 0.00022 0.00000 -0.00104 -0.00096 1.97100 A42 1.87929 -0.00812 0.00000 -0.01740 -0.01764 1.86164 A43 1.93567 -0.01176 0.00000 -0.02254 -0.02251 1.91316 A44 1.87490 0.00881 0.00000 0.02118 0.02124 1.89613 A45 1.92945 0.00246 0.00000 0.00415 0.00425 1.93370 A46 2.04678 -0.03531 0.00000 -0.06206 -0.06206 1.98473 A47 2.10117 -0.00503 0.00000 -0.01192 -0.01194 2.08923 A48 1.95956 0.00223 0.00000 0.00290 0.00285 1.96240 A49 1.99353 -0.01023 0.00000 -0.02117 -0.02114 1.97239 A50 1.88758 0.00088 0.00000 0.00106 0.00113 1.88871 A51 1.88549 0.00488 0.00000 0.00829 0.00831 1.89380 A52 1.88300 -0.00373 0.00000 -0.00593 -0.00600 1.87700 A53 1.84861 0.00635 0.00000 0.01609 0.01608 1.86469 A54 1.83826 0.00527 0.00000 0.01101 0.01101 1.84927 A55 2.12249 -0.02800 0.00000 -0.04920 -0.04920 2.07329 A56 1.90210 0.00391 0.00000 0.00716 0.00716 1.90926 A57 2.01710 -0.00241 0.00000 -0.00431 -0.00430 2.01280 A58 1.91700 -0.00327 0.00000 -0.00783 -0.00782 1.90918 A59 1.93947 -0.00281 0.00000 -0.00555 -0.00556 1.93391 A60 1.78715 -0.00036 0.00000 -0.00011 -0.00008 1.78707 A61 1.88694 0.00511 0.00000 0.01099 0.01099 1.89793 A62 1.95784 0.00651 0.00000 0.01257 0.01252 1.97036 A63 1.94796 0.00224 0.00000 0.00390 0.00395 1.95191 A64 1.81811 -0.00452 0.00000 -0.00948 -0.00953 1.80858 A65 1.99905 -0.01160 0.00000 -0.02378 -0.02372 1.97533 A66 1.88564 0.00013 0.00000 0.00068 0.00079 1.88643 A67 1.84074 0.00792 0.00000 0.01772 0.01771 1.85845 A68 1.94780 -0.00028 0.00000 -0.00019 -0.00027 1.94753 A69 1.93455 -0.00895 0.00000 -0.02061 -0.02058 1.91397 A70 1.87867 0.00270 0.00000 0.00567 0.00574 1.88440 A71 1.92218 0.00321 0.00000 0.00504 0.00495 1.92713 A72 1.91268 -0.00113 0.00000 -0.00191 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D199 -3.01070 0.00364 0.00000 0.00699 0.00705 -3.00366 D200 1.12679 -0.00081 0.00000 -0.00140 -0.00133 1.12546 D201 -0.93371 -0.00111 0.00000 -0.00404 -0.00401 -0.93772 D202 1.26308 0.00241 0.00000 0.00466 0.00466 1.26774 D203 -0.88261 -0.00204 0.00000 -0.00373 -0.00372 -0.88632 D204 -2.94311 -0.00234 0.00000 -0.00637 -0.00639 -2.94950 D205 -1.09094 0.00145 0.00000 0.00229 0.00228 -1.08866 D206 1.10680 -0.00236 0.00000 -0.00433 -0.00430 1.10250 D207 3.13411 0.00140 0.00000 0.00352 0.00349 3.13760 D208 -0.94642 -0.00340 0.00000 -0.01004 -0.01005 -0.95647 D209 -3.09670 -0.00457 0.00000 -0.01117 -0.01121 -3.10791 D210 1.13312 -0.00545 0.00000 -0.01455 -0.01458 1.11854 D211 -3.05820 0.00210 0.00000 0.00403 0.00404 -3.05415 D212 1.07471 0.00093 0.00000 0.00290 0.00288 1.07759 D213 -0.97865 0.00005 0.00000 -0.00049 -0.00049 -0.97914 D214 1.13790 0.00043 0.00000 -0.00038 -0.00037 1.13753 D215 -1.01238 -0.00073 0.00000 -0.00151 -0.00153 -1.01391 D216 -3.06575 -0.00161 0.00000 -0.00489 -0.00490 -3.07064 D217 1.05050 0.00223 0.00000 0.00675 0.00668 1.05718 D218 -1.05004 0.00035 0.00000 0.00143 0.00137 -1.04867 D219 3.13702 0.00435 0.00000 0.01225 0.01229 -3.13388 D220 -3.10886 -0.00058 0.00000 -0.00161 -0.00162 -3.11047 D221 1.07379 -0.00246 0.00000 -0.00693 -0.00692 1.06686 D222 -1.02233 0.00155 0.00000 0.00389 0.00399 -1.01834 D223 -1.00327 -0.00030 0.00000 -0.00037 -0.00042 -1.00369 D224 -3.10381 -0.00219 0.00000 -0.00570 -0.00573 -3.10953 D225 1.08326 0.00182 0.00000 0.00512 0.00518 1.08844 D226 0.92543 0.00103 0.00000 0.00358 0.00358 0.92902 D227 3.08433 -0.00348 0.00000 -0.00757 -0.00759 3.07674 D228 -1.15766 0.00214 0.00000 0.00658 0.00657 -1.15109 D229 3.04860 0.00230 0.00000 0.00633 0.00634 3.05494 D230 -1.07569 -0.00222 0.00000 -0.00481 -0.00484 -1.08052 D231 0.96551 0.00341 0.00000 0.00933 0.00932 0.97483 D232 -1.18468 0.00098 0.00000 0.00258 0.00259 -1.18209 D233 0.97422 -0.00354 0.00000 -0.00857 -0.00859 0.96564 D234 3.01542 0.00209 0.00000 0.00557 0.00557 3.02099 D235 1.04744 -0.00135 0.00000 -0.00212 -0.00212 1.04532 D236 -1.09798 0.00080 0.00000 0.00074 0.00075 -1.09723 D237 3.10891 0.00096 0.00000 0.00258 0.00257 3.11148 D238 -1.06911 0.00061 0.00000 0.00030 0.00026 -1.06884 D239 1.11454 -0.00899 0.00000 -0.01995 -0.01992 1.09462 D240 -3.13266 -0.00070 0.00000 -0.00220 -0.00221 -3.13487 D241 3.09644 0.00213 0.00000 0.00646 0.00641 3.10285 D242 0.98056 0.00798 0.00000 0.01831 0.01872 0.99928 D243 -1.02889 -0.00691 0.00000 -0.01517 -0.01552 -1.04441 D244 0.97164 0.00396 0.00000 0.00703 0.00702 0.97866 D245 -1.20385 0.00303 0.00000 0.00711 0.00711 -1.19674 D246 3.01180 -0.00050 0.00000 -0.00310 -0.00311 3.00868 D247 3.12422 -0.00235 0.00000 -0.00627 -0.00624 3.11798 D248 0.94872 -0.00328 0.00000 -0.00620 -0.00615 0.94257 D249 -1.11881 -0.00681 0.00000 -0.01640 -0.01637 -1.13518 D250 -1.11632 0.00451 0.00000 0.01036 0.01034 -1.10598 D251 2.99137 0.00359 0.00000 0.01044 0.01043 3.00180 D252 0.92384 0.00005 0.00000 0.00023 0.00021 0.92405 D253 3.12866 0.00100 0.00000 0.00170 0.00170 3.13036 D254 0.97633 -0.00052 0.00000 -0.00035 -0.00024 0.97609 D255 -1.07476 -0.00068 0.00000 -0.00194 -0.00206 -1.07681 D256 -3.09688 -0.00346 0.00000 -0.00947 -0.00947 -3.10636 D257 1.03608 0.00023 0.00000 -0.00093 -0.00088 1.03520 D258 -1.02276 -0.00339 0.00000 -0.00952 -0.00957 -1.03233 D259 3.13597 -0.00138 0.00000 -0.00316 -0.00321 3.13276 D260 -1.01815 -0.00602 0.00000 -0.01316 -0.01358 -1.03173 D261 1.01488 0.00731 0.00000 0.01605 0.01653 1.03141 D262 0.95849 -0.00046 0.00000 -0.00114 -0.00107 0.95741 D263 3.11017 -0.00015 0.00000 -0.00126 -0.00122 3.10895 D264 -1.08071 0.00037 0.00000 0.00166 0.00156 -1.07915 Item Value Threshold Converged? Maximum Force 0.036260 0.002500 NO RMS Force 0.006879 0.001667 NO Maximum Displacement 1.072671 0.010000 NO RMS Displacement 0.194919 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154469 0.874824 -1.555988 2 6 0 0.807421 -0.496425 -1.203209 3 8 0 -0.657770 1.233018 -0.429332 4 6 0 1.209835 1.968540 -1.877507 5 8 0 1.971813 -0.797225 -1.989232 6 6 0 -0.051633 -1.761943 -1.367031 7 6 0 -1.747991 2.130910 -0.581337 8 6 0 2.454744 1.459384 -2.629108 9 8 0 0.618942 3.021462 -2.639227 10 6 0 3.003758 0.180165 -1.978557 11 8 0 -1.154240 -1.806256 -0.458379 12 8 0 -2.752079 1.499129 0.224358 13 6 0 -1.454126 3.587808 -0.113152 14 8 0 3.441919 2.487189 -2.664743 15 8 0 3.474439 0.474496 -0.669608 16 6 0 -1.798375 -3.076716 -0.399911 17 6 0 -3.859245 2.268686 0.712833 18 6 0 -1.923531 3.847030 1.327138 19 8 0 -0.082631 3.934719 -0.208854 20 6 0 4.124980 -0.557279 0.076454 21 8 0 -2.342189 -3.271263 0.900363 22 6 0 -2.870237 -3.325536 -1.486427 23 6 0 -3.416093 3.533347 1.499681 24 6 0 -4.879136 2.573245 -0.398350 25 8 0 -1.655446 5.202543 1.682827 26 6 0 3.989030 -0.155514 1.568670 27 6 0 5.602306 -0.711771 -0.369421 28 6 0 -3.531445 -2.552845 1.262452 29 6 0 -4.197253 -2.603046 -1.175151 30 8 0 -2.405776 -2.968508 -2.783759 31 8 0 -3.671957 3.425114 2.905070 32 8 0 -5.358198 1.356998 -0.960347 33 8 0 4.888292 -0.879838 2.425912 34 6 0 2.591252 -0.370976 2.159703 35 6 0 6.481499 -1.417157 0.681098 36 8 0 5.692227 -1.413879 -1.610722 37 6 0 -4.661254 -2.884860 0.267401 38 6 0 -3.885228 -2.926123 2.704169 39 8 0 -5.201540 -3.018437 -2.108658 40 6 0 6.266337 -0.816098 2.081027 41 8 0 2.188181 -1.734735 2.027890 42 8 0 7.850607 -1.339967 0.292272 43 8 0 -5.839061 -2.150132 0.579240 44 8 0 -2.824214 -2.560736 3.587746 45 8 0 6.775775 0.506349 2.150856 46 1 0 -0.464462 0.730685 -2.452360 47 1 0 1.106614 -0.477567 -0.152920 48 1 0 1.556723 2.396197 -0.934653 49 1 0 0.607436 -2.616147 -1.164609 50 1 0 -0.380083 -1.839435 -2.407547 51 1 0 -2.108891 2.119992 -1.616610 52 1 0 2.182505 1.217408 -3.665407 53 1 0 0.316698 2.611396 -3.471064 54 1 0 3.811739 -0.210228 -2.602823 55 1 0 -2.003506 4.277138 -0.769823 56 1 0 4.198489 2.115101 -3.153260 57 1 0 -1.044536 -3.869987 -0.460671 58 1 0 -4.356166 1.589847 1.412825 59 1 0 -1.335542 3.206103 1.995132 60 1 0 -0.034700 4.879753 0.023590 61 1 0 3.619663 -1.520314 -0.063225 62 1 0 -3.070692 -4.406519 -1.505974 63 1 0 -3.985296 4.408009 1.155209 64 1 0 -4.423487 3.183628 -1.188767 65 1 0 -5.727543 3.131310 0.019119 66 1 0 -1.917437 5.283367 2.617610 67 1 0 4.211733 0.913884 1.668249 68 1 0 6.017526 0.283212 -0.551546 69 1 0 -3.329505 -1.475937 1.235366 70 1 0 -4.064209 -1.526569 -1.311391 71 1 0 -3.161630 -3.120554 -3.381478 72 1 0 -4.632505 3.298880 3.003484 73 1 0 -6.045762 1.611423 -1.601127 74 1 0 2.599250 -0.101474 3.222535 75 1 0 1.867177 0.288103 1.669707 76 1 0 6.202203 -2.478193 0.732357 77 1 0 5.325439 -2.303188 -1.448712 78 1 0 -4.909521 -3.953748 0.351673 79 1 0 -4.064289 -4.006058 2.785453 80 1 0 -4.795682 -2.398711 3.008858 81 1 0 -5.286729 -3.984624 -1.992340 82 1 0 6.796825 -1.420824 2.825141 83 1 0 1.314735 -1.800848 2.453881 84 1 0 8.354068 -1.790097 0.994443 85 1 0 -6.505747 -2.440303 -0.069975 86 1 0 -3.127132 -2.820980 4.475945 87 1 0 6.568965 0.810668 3.053448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0874805 0.0432951 0.0374782 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6683.5510830363 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.25533211 A.U. after 12 cycles Convg = 0.3778D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026306128 RMS 0.004118427 Step number 2 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.29D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.00288 Eigenvalues --- 0.00359 0.00391 0.00436 0.00449 0.00484 Eigenvalues --- 0.00490 0.00504 0.01043 0.01085 0.01105 Eigenvalues --- 0.01110 0.01121 0.01130 0.01159 0.01200 Eigenvalues --- 0.01217 0.01256 0.01312 0.01319 0.01330 Eigenvalues --- 0.01332 0.01334 0.01335 0.01338 0.01343 Eigenvalues --- 0.01347 0.01353 0.01355 0.01376 0.01400 Eigenvalues --- 0.01406 0.02650 0.02688 0.02713 0.02849 Eigenvalues --- 0.02952 0.02982 0.03017 0.03074 0.03885 Eigenvalues --- 0.04067 0.04131 0.04183 0.04256 0.04282 Eigenvalues --- 0.04291 0.04315 0.04400 0.04529 0.04566 Eigenvalues --- 0.04578 0.04662 0.04689 0.04699 0.04714 Eigenvalues --- 0.04755 0.04879 0.04924 0.04953 0.04992 Eigenvalues --- 0.05031 0.05059 0.05061 0.05096 0.05150 Eigenvalues --- 0.05262 0.05344 0.05501 0.05513 0.05535 Eigenvalues --- 0.05606 0.05706 0.05725 0.05773 0.05782 Eigenvalues --- 0.05958 0.06022 0.06611 0.06640 0.06676 Eigenvalues --- 0.06753 0.06872 0.06975 0.07038 0.07041 Eigenvalues --- 0.07173 0.07215 0.07234 0.07331 0.07392 Eigenvalues --- 0.07395 0.07464 0.07758 0.07943 0.08317 Eigenvalues --- 0.08735 0.09111 0.09491 0.09888 0.10294 Eigenvalues --- 0.10863 0.10971 0.11214 0.11342 0.11411 Eigenvalues --- 0.11428 0.11435 0.11444 0.11791 0.12065 Eigenvalues --- 0.13227 0.13770 0.13802 0.13857 0.13968 Eigenvalues --- 0.14173 0.14959 0.15255 0.15878 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16323 0.16704 0.16956 Eigenvalues --- 0.17035 0.17327 0.17447 0.17635 0.17876 Eigenvalues --- 0.18164 0.18379 0.18783 0.18995 0.19180 Eigenvalues --- 0.19440 0.19637 0.19701 0.19916 0.19994 Eigenvalues --- 0.20103 0.20457 0.20873 0.21098 0.21999 Eigenvalues --- 0.22029 0.22451 0.24321 0.24914 0.25000 Eigenvalues --- 0.25368 0.25429 0.25688 0.25814 0.26244 Eigenvalues --- 0.26281 0.26303 0.26554 0.26862 0.26898 Eigenvalues --- 0.26941 0.27005 0.27075 0.27343 0.27465 Eigenvalues --- 0.27529 0.27620 0.27779 0.28012 0.32664 Eigenvalues --- 0.34172 0.34199 0.34282 0.34285 0.34288 Eigenvalues --- 0.34292 0.34299 0.34317 0.34333 0.34343 Eigenvalues --- 0.34353 0.34372 0.34383 0.34392 0.34410 Eigenvalues --- 0.34410 0.34451 0.34453 0.34513 0.34526 Eigenvalues --- 0.34575 0.34605 0.34618 0.34642 0.34718 Eigenvalues --- 0.34800 0.34984 0.35239 0.36885 0.37636 Eigenvalues --- 0.37743 0.37802 0.37937 0.38178 0.38345 Eigenvalues --- 0.38741 0.38761 0.38825 0.39060 0.39214 Eigenvalues --- 0.39356 0.41157 0.41229 0.41323 0.41396 Eigenvalues --- 0.41416 0.41425 0.41444 0.41511 0.41544 Eigenvalues --- 0.41606 0.41641 0.41846 0.42150 0.42207 Eigenvalues --- 0.49733 0.51081 0.51130 0.51186 0.51200 Eigenvalues --- 0.51212 0.51219 0.51290 0.51338 0.51352 Eigenvalues --- 0.51363 0.51375 0.51397 0.51472 0.59145 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.75444 -0.75444 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.082 Iteration 1 RMS(Cart)= 0.19134650 RMS(Int)= 0.00362853 Iteration 2 RMS(Cart)= 0.00925637 RMS(Int)= 0.00004458 Iteration 3 RMS(Cart)= 0.00002203 RMS(Int)= 0.00004340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004340 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94647 -0.01178 -0.00061 -0.00863 -0.00925 2.93723 R2 2.71055 -0.00648 -0.00181 -0.00935 -0.01116 2.69939 R3 2.93570 -0.00373 -0.00079 -0.00503 -0.00583 2.92987 R4 2.07641 0.00327 0.00049 0.00318 0.00367 2.08007 R5 2.71498 -0.00357 -0.00084 -0.00526 -0.00611 2.70887 R6 2.90695 -0.00812 -0.00082 -0.00703 -0.00785 2.89910 R7 2.06403 0.00159 0.00048 0.00246 0.00294 2.06697 R8 2.68441 -0.01620 -0.00250 -0.01553 -0.01803 2.66638 R9 2.91161 -0.00464 -0.00126 -0.00581 -0.00706 2.90455 R10 2.69776 0.00070 0.00005 0.00043 0.00048 2.69824 R11 2.06335 -0.00189 -0.00014 -0.00132 -0.00146 2.06189 R12 2.68601 -0.00799 -0.00154 -0.00831 -0.00983 2.67618 R13 2.70129 -0.00647 -0.00141 -0.00776 -0.00916 2.69212 R14 2.07441 0.00148 0.00024 0.00153 0.00177 2.07618 R15 2.06712 0.00108 0.00037 0.00184 0.00221 2.06933 R16 2.70995 -0.00430 -0.00124 -0.00642 -0.00767 2.70228 R17 2.94464 -0.00141 -0.00081 -0.00335 -0.00416 2.94048 R18 2.07195 0.00177 0.00028 0.00178 0.00206 2.07401 R19 2.90369 -0.00128 -0.00113 -0.00486 -0.00599 2.89770 R20 2.69388 -0.00184 -0.00016 -0.00127 -0.00144 2.69245 R21 2.07576 0.00313 0.00045 0.00299 0.00344 2.07920 R22 1.84329 -0.00313 -0.00055 -0.00308 -0.00362 1.83966 R23 2.68681 -0.01134 -0.00249 -0.01370 -0.01618 2.67063 R24 2.06573 0.00104 0.00019 0.00115 0.00135 2.06708 R25 2.69403 -0.01597 -0.00242 -0.01519 -0.01761 2.67642 R26 2.71005 -0.00847 -0.00109 -0.00733 -0.00841 2.70165 R27 2.90427 -0.00731 -0.00146 -0.00854 -0.00997 2.89430 R28 2.67949 -0.00317 -0.00043 -0.00275 -0.00318 2.67630 R29 2.07716 0.00323 0.00056 0.00343 0.00399 2.08115 R30 1.84139 -0.00381 -0.00068 -0.00380 -0.00447 1.83692 R31 2.70196 -0.00549 -0.00169 -0.00850 -0.01019 2.69177 R32 2.68866 -0.01227 -0.00230 -0.01445 -0.01675 2.67191 R33 2.92225 -0.00437 -0.00125 -0.00843 -0.00971 2.91254 R34 2.07116 0.00198 0.00022 0.00166 0.00188 2.07305 R35 2.93661 -0.00561 -0.00135 -0.00799 -0.00935 2.92727 R36 2.90776 -0.00616 -0.00135 -0.00792 -0.00928 2.89849 R37 2.06814 0.00067 0.00011 0.00067 0.00078 2.06892 R38 2.90054 -0.00934 -0.00204 -0.01207 -0.01412 2.88642 R39 2.69629 -0.00006 -0.00022 -0.00088 -0.00110 2.69519 R40 2.07245 0.00153 0.00025 0.00158 0.00183 2.07428 R41 1.84131 -0.00364 -0.00068 -0.00377 -0.00445 1.83686 R42 2.93158 -0.00665 -0.00166 -0.01035 -0.01204 2.91954 R43 2.93070 -0.00459 -0.00116 -0.00754 -0.00871 2.92199 R44 2.07207 0.00120 0.00022 0.00132 0.00153 2.07360 R45 2.71329 -0.00323 -0.00081 -0.00416 -0.00497 2.70833 R46 2.91524 -0.00619 -0.00096 -0.00685 -0.00782 2.90742 R47 2.68997 -0.00145 -0.00024 -0.00142 -0.00165 2.68831 R48 2.07791 0.00403 0.00070 0.00429 0.00499 2.08290 R49 2.70719 0.00249 0.00051 0.00286 0.00337 2.71057 R50 2.07671 0.00255 0.00050 0.00293 0.00344 2.08015 R51 2.68886 0.00165 0.00010 0.00095 0.00105 2.68991 R52 2.07435 0.00345 0.00071 0.00408 0.00479 2.07914 R53 2.07484 0.00315 0.00062 0.00362 0.00424 2.07908 R54 1.84090 -0.00363 -0.00067 -0.00371 -0.00438 1.83652 R55 2.71765 -0.00158 -0.00046 -0.00250 -0.00297 2.71468 R56 2.89660 -0.00910 -0.00206 -0.01193 -0.01399 2.88261 R57 2.07278 0.00105 0.00017 0.00108 0.00126 2.07404 R58 2.91174 -0.00706 -0.00130 -0.00789 -0.00918 2.90255 R59 2.70031 0.00103 0.00022 0.00122 0.00144 2.70175 R60 2.06627 -0.00011 -0.00001 -0.00009 -0.00010 2.06617 R61 2.91338 -0.00831 -0.00177 -0.00891 -0.01065 2.90273 R62 2.89261 -0.00915 -0.00200 -0.01171 -0.01371 2.87889 R63 2.07117 0.00199 0.00027 0.00184 0.00212 2.07328 R64 2.91268 -0.00881 -0.00123 -0.00715 -0.00837 2.90430 R65 2.70738 0.00391 0.00069 0.00403 0.00472 2.71210 R66 2.06583 0.00049 -0.00007 -0.00006 -0.00014 2.06569 R67 1.84353 -0.00364 -0.00071 -0.00387 -0.00458 1.83895 R68 1.84020 -0.00384 -0.00066 -0.00375 -0.00442 1.83579 R69 1.84001 -0.00458 -0.00083 -0.00464 -0.00547 1.83454 R70 2.68714 -0.01062 -0.00159 -0.00920 -0.01078 2.67636 R71 2.69886 -0.00009 0.00025 0.00094 0.00119 2.70004 R72 2.07208 0.00229 0.00046 0.00265 0.00311 2.07519 R73 2.06903 0.00255 0.00059 0.00327 0.00386 2.07289 R74 2.90758 -0.00416 -0.00087 -0.00428 -0.00512 2.90246 R75 2.69351 -0.00165 -0.00012 -0.00102 -0.00113 2.69238 R76 2.07563 0.00302 0.00048 0.00303 0.00351 2.07914 R77 1.84348 -0.00365 -0.00062 -0.00353 -0.00415 1.83933 R78 2.68866 -0.00036 -0.00033 -0.00142 -0.00176 2.68690 R79 2.07978 0.00422 0.00078 0.00465 0.00543 2.08521 R80 2.69905 0.00075 0.00052 0.00226 0.00278 2.70182 R81 2.07434 0.00296 0.00062 0.00353 0.00414 2.07848 R82 2.07003 0.00199 0.00043 0.00241 0.00284 2.07287 R83 1.84604 -0.00299 -0.00047 -0.00272 -0.00319 1.84286 R84 2.68133 -0.00564 -0.00098 -0.00577 -0.00675 2.67457 R85 2.07080 0.00293 0.00046 0.00295 0.00341 2.07421 R86 1.84066 -0.00411 -0.00081 -0.00442 -0.00523 1.83543 R87 1.84104 -0.00387 -0.00068 -0.00384 -0.00452 1.83651 R88 1.84202 -0.00397 -0.00073 -0.00406 -0.00479 1.83723 R89 1.84031 -0.00485 -0.00088 -0.00492 -0.00581 1.83450 R90 1.84193 -0.00328 -0.00062 -0.00341 -0.00403 1.83790 A1 1.85359 -0.01356 -0.00044 -0.01399 -0.01453 1.83906 A2 1.96221 0.00603 0.00081 0.00876 0.00957 1.97178 A3 1.88084 0.00153 0.00062 0.00038 0.00099 1.88183 A4 1.95136 0.01061 -0.00004 0.01455 0.01459 1.96595 A5 1.93324 -0.00167 -0.00020 -0.00567 -0.00590 1.92734 A6 1.88198 -0.00320 -0.00072 -0.00455 -0.00527 1.87671 A7 1.98203 0.00040 -0.00022 -0.00074 -0.00095 1.98108 A8 2.05505 -0.01209 0.00158 -0.00722 -0.00565 2.04940 A9 1.89346 0.00038 -0.00050 -0.00432 -0.00483 1.88863 A10 1.79476 0.00567 -0.00156 0.00248 0.00092 1.79568 A11 1.88357 0.00183 0.00054 0.00799 0.00852 1.89208 A12 1.84376 0.00510 0.00014 0.00365 0.00377 1.84753 A13 2.10412 -0.00397 -0.00393 -0.01554 -0.01947 2.08465 A14 2.00117 -0.00651 -0.00094 -0.00859 -0.00955 1.99161 A15 1.92677 -0.00017 0.00005 -0.00099 -0.00091 1.92586 A16 1.88900 0.00154 0.00012 0.00209 0.00223 1.89123 A17 1.89429 0.00655 0.00074 0.00524 0.00595 1.90024 A18 1.86917 0.00119 0.00048 0.00608 0.00658 1.87575 A19 1.87902 -0.00249 -0.00043 -0.00350 -0.00396 1.87506 A20 2.02676 -0.00386 -0.00078 -0.00974 -0.01055 2.01621 A21 1.96987 -0.02631 -0.00056 -0.02037 -0.02095 1.94892 A22 1.86006 0.00551 -0.00071 0.00461 0.00390 1.86396 A23 1.90420 0.00813 0.00119 0.00514 0.00628 1.91048 A24 1.89840 0.00864 -0.00032 0.00866 0.00833 1.90673 A25 1.95072 0.00695 0.00038 -0.00053 -0.00018 1.95054 A26 1.87607 -0.00197 -0.00000 0.00387 0.00383 1.87990 A27 1.77091 0.00227 0.00199 0.00721 0.00927 1.78018 A28 1.99774 0.00053 -0.00189 -0.00580 -0.00763 1.99011 A29 1.92556 -0.00399 -0.00025 -0.00505 -0.00533 1.92023 A30 1.95535 -0.00342 -0.00046 -0.00383 -0.00449 1.95086 A31 1.87092 0.00133 -0.00006 0.00080 0.00082 1.87174 A32 1.93380 0.00309 0.00081 0.00673 0.00757 1.94137 A33 1.93614 0.00127 0.00024 0.00364 0.00392 1.94006 A34 1.91077 -0.00693 -0.00140 -0.00951 -0.01092 1.89985 A35 1.91002 0.00162 0.00030 -0.00017 0.00013 1.91015 A36 1.94271 0.00532 0.00114 0.00754 0.00870 1.95141 A37 1.88030 -0.00469 -0.00101 -0.00895 -0.00999 1.87031 A38 1.88270 0.00355 0.00075 0.00756 0.00833 1.89103 A39 1.84753 0.00174 0.00035 0.00249 0.00285 1.85038 A40 1.88587 0.00223 0.00107 0.00787 0.00892 1.89479 A41 1.97100 0.00204 -0.00006 -0.00057 -0.00061 1.97040 A42 1.86164 -0.00523 -0.00109 -0.00895 -0.01011 1.85153 A43 1.91316 -0.00552 -0.00139 -0.00927 -0.01063 1.90253 A44 1.89613 0.00628 0.00131 0.01096 0.01228 1.90841 A45 1.93370 0.00056 0.00026 0.00080 0.00108 1.93479 A46 1.98473 0.01454 -0.00383 -0.00457 -0.00840 1.97633 A47 2.08923 0.00101 -0.00074 -0.00294 -0.00388 2.08534 A48 1.96240 -0.00058 0.00018 -0.00154 -0.00154 1.96087 A49 1.97239 -0.00378 -0.00130 -0.00806 -0.00928 1.96310 A50 1.88871 0.00014 0.00007 0.00010 0.00020 1.88891 A51 1.89380 0.00114 0.00051 0.00046 0.00100 1.89480 A52 1.87700 -0.00106 -0.00037 -0.00156 -0.00191 1.87509 A53 1.86469 0.00451 0.00099 0.01158 0.01255 1.87725 A54 1.84927 0.00408 0.00068 0.00546 0.00614 1.85541 A55 2.07329 -0.01302 -0.00303 -0.01771 -0.02074 2.05255 A56 1.90926 -0.00042 0.00044 -0.00582 -0.00551 1.90374 A57 2.01280 -0.00701 -0.00026 -0.00920 -0.00958 2.00323 A58 1.90918 0.00374 -0.00048 0.00747 0.00701 1.91619 A59 1.93391 0.00109 -0.00034 -0.00962 -0.01018 1.92373 A60 1.78707 0.00084 -0.00001 0.00942 0.00948 1.79655 A61 1.89793 0.00281 0.00068 0.01040 0.01117 1.90910 A62 1.97036 0.00187 0.00077 0.00293 0.00354 1.97390 A63 1.95191 -0.00009 0.00024 0.00044 0.00078 1.95269 A64 1.80858 -0.00127 -0.00059 -0.00251 -0.00309 1.80549 A65 1.97533 -0.00276 -0.00146 -0.00659 -0.00803 1.96729 A66 1.88643 -0.00001 0.00005 0.00097 0.00110 1.88753 A67 1.85845 0.00248 0.00109 0.00543 0.00650 1.86495 A68 1.94753 0.00258 -0.00002 0.00122 0.00100 1.94853 A69 1.91397 -0.00785 -0.00127 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0.00140 0.00004 0.01224 0.01231 -3.08271 D176 -0.89931 -0.00010 0.00026 0.00482 0.00501 -0.89430 D177 1.14311 0.00289 0.00052 0.01174 0.01230 1.15541 D178 -1.04361 -0.00329 -0.00067 -0.01076 -0.01155 -1.05516 D179 3.06272 0.00100 0.00015 0.00047 0.00070 3.06342 D180 1.05502 0.00061 0.00017 -0.00103 -0.00083 1.05419 D181 3.06468 -0.00015 -0.00001 0.00202 0.00199 3.06668 D182 -1.09369 -0.00254 -0.00064 -0.00157 -0.00230 -1.09598 D183 0.96593 0.00358 0.00071 0.00760 0.00842 0.97435 D184 0.95705 0.00027 0.00010 0.00976 0.00980 0.96685 D185 -3.13066 -0.00494 -0.00109 0.00124 0.00009 -3.13057 D186 -1.14294 -0.00067 -0.00018 0.00977 0.00957 -1.13337 D187 1.00089 -0.00225 -0.00048 -0.04380 -0.04429 0.95659 D188 3.10047 0.00064 0.00016 -0.03682 -0.03668 3.06379 D189 -1.13565 -0.00023 -0.00005 -0.03831 -0.03842 -1.17406 D190 -1.17684 -0.00090 -0.00012 -0.03828 -0.03833 -1.21517 D191 0.92275 0.00199 0.00052 -0.03129 -0.03072 0.89203 D192 2.96982 0.00112 0.00031 -0.03278 -0.03245 2.93736 D193 3.10213 -0.00469 -0.00095 -0.04709 -0.04804 3.05409 D194 -1.08147 -0.00179 -0.00032 -0.04010 -0.04043 -1.12190 D195 0.96560 -0.00266 -0.00053 -0.04159 -0.04217 0.92343 D196 -0.83413 0.00252 0.00052 -0.00362 -0.00307 -0.83720 D197 -2.98819 -0.00007 0.00000 -0.00673 -0.00671 -2.99491 D198 1.23181 -0.00075 -0.00016 -0.01070 -0.01087 1.22095 D199 -3.00366 0.00177 0.00043 -0.00536 -0.00490 -3.00856 D200 1.12546 -0.00081 -0.00008 -0.00848 -0.00854 1.11692 D201 -0.93772 -0.00149 -0.00025 -0.01245 -0.01269 -0.95041 D202 1.26774 0.00159 0.00029 -0.00649 -0.00620 1.26155 D203 -0.88632 -0.00099 -0.00023 -0.00961 -0.00984 -0.89616 D204 -2.94950 -0.00167 -0.00039 -0.01358 -0.01399 -2.96349 D205 -1.08866 0.00065 0.00014 0.00155 0.00169 -1.08697 D206 1.10250 -0.00120 -0.00026 -0.00252 -0.00277 1.09973 D207 3.13760 0.00075 0.00022 0.00144 0.00165 3.13925 D208 -0.95647 -0.00221 -0.00062 0.01291 0.01233 -0.94414 D209 -3.10791 -0.00080 -0.00069 0.01631 0.01563 -3.09228 D210 1.11854 -0.00324 -0.00090 0.01094 0.01004 1.12859 D211 -3.05415 0.00049 0.00025 0.01665 0.01692 -3.03723 D212 1.07759 0.00190 0.00018 0.02005 0.02023 1.09782 D213 -0.97914 -0.00054 -0.00003 0.01467 0.01464 -0.96450 D214 1.13753 -0.00049 -0.00002 0.01610 0.01609 1.15362 D215 -1.01391 0.00092 -0.00009 0.01950 0.01940 -0.99451 D216 -3.07064 -0.00152 -0.00030 0.01413 0.01381 -3.05683 D217 1.05718 0.00101 0.00041 0.01920 0.01961 1.07679 D218 -1.04867 -0.00033 0.00008 0.01606 0.01615 -1.03252 D219 -3.13388 0.00252 0.00076 0.02234 0.02313 -3.11075 D220 -3.11047 0.00046 -0.00010 0.01939 0.01927 -3.09121 D221 1.06686 -0.00088 -0.00043 0.01625 0.01581 1.08267 D222 -1.01834 0.00197 0.00025 0.02253 0.02279 -0.99556 D223 -1.00369 -0.00008 -0.00003 0.01779 0.01775 -0.98594 D224 -3.10953 -0.00142 -0.00035 0.01465 0.01429 -3.09525 D225 1.08844 0.00143 0.00032 0.02093 0.02126 1.10970 D226 0.92902 0.00013 0.00022 -0.01167 -0.01147 0.91754 D227 3.07674 -0.00419 -0.00047 -0.02014 -0.02063 3.05612 D228 -1.15109 0.00089 0.00040 -0.01013 -0.00974 -1.16083 D229 3.05494 0.00218 0.00039 -0.00772 -0.00734 3.04760 D230 -1.08052 -0.00214 -0.00030 -0.01619 -0.01649 -1.09702 D231 0.97483 0.00294 0.00057 -0.00618 -0.00560 0.96923 D232 -1.18209 0.00065 0.00016 -0.01183 -0.01168 -1.19376 D233 0.96564 -0.00367 -0.00053 -0.02030 -0.02083 0.94481 D234 3.02099 0.00141 0.00034 -0.01029 -0.00994 3.01105 D235 1.04532 0.00048 -0.00013 0.00129 0.00114 1.04646 D236 -1.09723 -0.00077 0.00005 -0.00083 -0.00076 -1.09799 D237 3.11148 0.00061 0.00016 0.00152 0.00168 3.11316 D238 -1.06884 0.00023 0.00002 0.00200 0.00200 -1.06684 D239 1.09462 -0.00611 -0.00123 -0.00774 -0.00895 1.08566 D240 -3.13487 -0.00042 -0.00014 0.00070 0.00057 -3.13430 D241 3.10285 0.00225 0.00040 0.01082 0.01120 3.11405 D242 0.99928 0.00515 0.00115 0.01396 0.01523 1.01451 D243 -1.04441 -0.00417 -0.00096 -0.00164 -0.00270 -1.04711 D244 0.97866 0.00225 0.00043 -0.00020 0.00025 0.97891 D245 -1.19674 0.00190 0.00044 0.00113 0.00158 -1.19517 D246 3.00868 -0.00077 -0.00019 -0.00514 -0.00533 3.00335 D247 3.11798 -0.00172 -0.00038 -0.00638 -0.00675 3.11123 D248 0.94257 -0.00207 -0.00038 -0.00505 -0.00541 0.93716 D249 -1.13518 -0.00474 -0.00101 -0.01132 -0.01232 -1.14751 D250 -1.10598 0.00318 0.00064 0.00418 0.00482 -1.10116 D251 3.00180 0.00283 0.00064 0.00551 0.00615 3.00795 D252 0.92405 0.00016 0.00001 -0.00076 -0.00076 0.92329 D253 3.13036 0.00055 0.00010 -0.00050 -0.00040 3.12996 D254 0.97609 -0.00015 -0.00001 0.00008 0.00012 0.97621 D255 -1.07681 -0.00071 -0.00013 -0.00219 -0.00237 -1.07918 D256 -3.10636 -0.00332 -0.00058 -0.01740 -0.01798 -3.12434 D257 1.03520 -0.00044 -0.00005 -0.01366 -0.01369 1.02151 D258 -1.03233 -0.00303 -0.00059 -0.01756 -0.01817 -1.05050 D259 3.13276 -0.00089 -0.00020 -0.00231 -0.00253 3.13023 D260 -1.03173 -0.00399 -0.00084 -0.00699 -0.00796 -1.03969 D261 1.03141 0.00458 0.00102 0.00644 0.00760 1.03901 D262 0.95741 -0.00029 -0.00007 -0.00052 -0.00056 0.95686 D263 3.10895 0.00003 -0.00008 -0.00064 -0.00071 3.10824 D264 -1.07915 0.00021 0.00010 0.00145 0.00151 -1.07764 Item Value Threshold Converged? Maximum Force 0.026306 0.002500 NO RMS Force 0.004118 0.001667 NO Maximum Displacement 0.970579 0.010000 NO RMS Displacement 0.194354 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195109 0.877133 -1.504564 2 6 0 0.890221 -0.470389 -1.162663 3 8 0 -0.624414 1.177985 -0.373920 4 6 0 1.200755 2.011003 -1.831395 5 8 0 2.048360 -0.735952 -1.964560 6 6 0 0.062807 -1.752466 -1.321534 7 6 0 -1.754214 2.007291 -0.537269 8 6 0 2.451910 1.541079 -2.590490 9 8 0 0.560810 3.039389 -2.587459 10 6 0 3.040417 0.274652 -1.957140 11 8 0 -1.054583 -1.770147 -0.437995 12 8 0 -2.775836 1.250032 0.116719 13 6 0 -1.596108 3.423608 0.087473 14 8 0 3.398155 2.605793 -2.622235 15 8 0 3.502426 0.582051 -0.657413 16 6 0 -1.715924 -3.021938 -0.398521 17 6 0 -3.976193 1.903346 0.536514 18 6 0 -2.237868 3.523252 1.474557 19 8 0 -0.241043 3.822920 0.187883 20 6 0 4.167465 -0.448132 0.067456 21 8 0 -2.273097 -3.209866 0.887323 22 6 0 -2.795989 -3.216236 -1.480720 23 6 0 -3.714199 3.132878 1.441578 24 6 0 -4.896177 2.224945 -0.647878 25 8 0 -2.082158 4.854293 1.962636 26 6 0 4.025643 -0.070253 1.558755 27 6 0 5.641748 -0.577910 -0.380364 28 6 0 -3.412101 -2.421257 1.254455 29 6 0 -4.071304 -2.410952 -1.177075 30 8 0 -2.300951 -2.895500 -2.775262 31 8 0 -4.125028 2.921460 2.799495 32 8 0 -5.216868 1.017505 -1.330103 33 8 0 4.911016 -0.820985 2.405031 34 6 0 2.622955 -0.282593 2.119347 35 6 0 6.509920 -1.309899 0.653878 36 8 0 5.737504 -1.230757 -1.648697 37 6 0 -4.557076 -2.662144 0.259226 38 6 0 -3.793562 -2.795249 2.681165 39 8 0 -5.097554 -2.754293 -2.119768 40 6 0 6.284395 -0.750452 2.066390 41 8 0 2.201211 -1.629219 1.895292 42 8 0 7.877238 -1.217727 0.264209 43 8 0 -5.668693 -1.834879 0.577961 44 8 0 -2.713305 -2.485954 3.565217 45 8 0 6.795249 0.566206 2.159000 46 1 0 -0.427027 0.717946 -2.398547 47 1 0 1.196347 -0.440433 -0.113009 48 1 0 1.534808 2.455287 -0.892498 49 1 0 0.728857 -2.592165 -1.079971 50 1 0 -0.244558 -1.861149 -2.366919 51 1 0 -2.024511 2.069196 -1.599183 52 1 0 2.178916 1.289333 -3.626194 53 1 0 0.274256 2.622546 -3.419233 54 1 0 3.856865 -0.097531 -2.582759 55 1 0 -2.108214 4.147375 -0.565800 56 1 0 4.167870 2.272325 -3.113383 57 1 0 -0.980485 -3.832910 -0.468386 58 1 0 -4.484765 1.141085 1.135643 59 1 0 -1.698108 2.846609 2.149591 60 1 0 -0.263377 4.738603 0.513245 61 1 0 3.670876 -1.414356 -0.087085 62 1 0 -3.064251 -4.285310 -1.484279 63 1 0 -4.283436 4.000527 1.074371 64 1 0 -4.407494 2.926652 -1.340201 65 1 0 -5.818410 2.697266 -0.277962 66 1 0 -2.449715 4.847217 2.862265 67 1 0 4.257997 0.995860 1.677072 68 1 0 6.053322 0.424353 -0.527109 69 1 0 -3.140869 -1.358232 1.243893 70 1 0 -3.868957 -1.345067 -1.310682 71 1 0 -3.061935 -2.995383 -3.373518 72 1 0 -5.079969 2.743828 2.783353 73 1 0 -5.851356 1.256064 -2.025055 74 1 0 2.629097 -0.067554 3.196211 75 1 0 1.925496 0.423506 1.652206 76 1 0 6.224043 -2.372070 0.678017 77 1 0 5.375257 -2.126212 -1.529072 78 1 0 -4.884147 -3.713092 0.337471 79 1 0 -4.027021 -3.868391 2.741250 80 1 0 -4.684314 -2.227251 2.976393 81 1 0 -5.253575 -3.710956 -2.012704 82 1 0 6.804844 -1.378621 2.800770 83 1 0 1.318830 -1.711671 2.292746 84 1 0 8.388551 -1.682038 0.947911 85 1 0 -6.352056 -2.052657 -0.078392 86 1 0 -3.019205 -2.735124 4.452206 87 1 0 6.588217 0.857863 3.063419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0948679 0.0431630 0.0385699 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6765.1382205414 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.27168761 A.U. after 12 cycles Convg = 0.2792D-08 -V/T = 2.0087 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025642022 RMS 0.003228208 Step number 3 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.63D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00219 0.00230 0.00230 0.00252 0.00302 Eigenvalues --- 0.00348 0.00403 0.00435 0.00460 0.00479 Eigenvalues --- 0.00486 0.00501 0.00931 0.01082 0.01106 Eigenvalues --- 0.01120 0.01129 0.01168 0.01187 0.01220 Eigenvalues --- 0.01256 0.01312 0.01319 0.01330 0.01331 Eigenvalues --- 0.01334 0.01335 0.01338 0.01341 0.01344 Eigenvalues --- 0.01348 0.01354 0.01376 0.01400 0.01406 Eigenvalues --- 0.01960 0.02645 0.02709 0.02724 0.02893 Eigenvalues --- 0.02985 0.02996 0.03013 0.03106 0.03915 Eigenvalues --- 0.04108 0.04165 0.04216 0.04238 0.04300 Eigenvalues --- 0.04327 0.04349 0.04432 0.04559 0.04587 Eigenvalues --- 0.04604 0.04681 0.04700 0.04713 0.04733 Eigenvalues --- 0.04839 0.04955 0.04969 0.04984 0.05062 Eigenvalues --- 0.05076 0.05079 0.05100 0.05115 0.05144 Eigenvalues --- 0.05261 0.05381 0.05485 0.05523 0.05554 Eigenvalues --- 0.05615 0.05761 0.05806 0.05842 0.05916 Eigenvalues --- 0.05976 0.06240 0.06611 0.06642 0.06679 Eigenvalues --- 0.06741 0.06902 0.06994 0.07040 0.07118 Eigenvalues --- 0.07156 0.07212 0.07221 0.07306 0.07349 Eigenvalues --- 0.07359 0.07512 0.07742 0.07881 0.08280 Eigenvalues --- 0.08813 0.09088 0.09488 0.09992 0.10693 Eigenvalues --- 0.10922 0.11128 0.11207 0.11277 0.11287 Eigenvalues --- 0.11305 0.11363 0.11500 0.11884 0.13098 Eigenvalues --- 0.13137 0.13706 0.13738 0.13797 0.13922 Eigenvalues --- 0.13950 0.14924 0.15204 0.15848 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16045 0.16298 0.16687 0.16918 Eigenvalues --- 0.16988 0.17331 0.17455 0.17668 0.18078 Eigenvalues --- 0.18275 0.18483 0.18897 0.18899 0.19393 Eigenvalues --- 0.19568 0.19647 0.19727 0.19875 0.20032 Eigenvalues --- 0.20293 0.20797 0.21018 0.21610 0.22000 Eigenvalues --- 0.22069 0.22505 0.24271 0.24895 0.25306 Eigenvalues --- 0.25415 0.25653 0.25739 0.26242 0.26277 Eigenvalues --- 0.26307 0.26485 0.26862 0.26894 0.26932 Eigenvalues --- 0.26990 0.27054 0.27308 0.27464 0.27520 Eigenvalues --- 0.27619 0.27776 0.28011 0.31505 0.34169 Eigenvalues --- 0.34198 0.34263 0.34282 0.34287 0.34291 Eigenvalues --- 0.34295 0.34307 0.34317 0.34337 0.34343 Eigenvalues --- 0.34360 0.34380 0.34392 0.34409 0.34410 Eigenvalues --- 0.34415 0.34453 0.34513 0.34526 0.34570 Eigenvalues --- 0.34603 0.34614 0.34641 0.34692 0.34748 Eigenvalues --- 0.34862 0.35123 0.36571 0.36970 0.37630 Eigenvalues --- 0.37716 0.37794 0.37929 0.38245 0.38641 Eigenvalues --- 0.38736 0.38805 0.39054 0.39121 0.39356 Eigenvalues --- 0.41146 0.41199 0.41315 0.41328 0.41409 Eigenvalues --- 0.41419 0.41439 0.41499 0.41542 0.41601 Eigenvalues --- 0.41629 0.41729 0.41865 0.42173 0.44005 Eigenvalues --- 0.49765 0.51081 0.51130 0.51188 0.51201 Eigenvalues --- 0.51212 0.51219 0.51291 0.51338 0.51354 Eigenvalues --- 0.51369 0.51376 0.51397 0.51472 0.62934 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.83808 -1.34521 -0.49287 Cosine: 0.984 > 0.840 Length: 1.008 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.090 Iteration 1 RMS(Cart)= 0.28350647 RMS(Int)= 0.01077808 Iteration 2 RMS(Cart)= 0.08523333 RMS(Int)= 0.00078797 Iteration 3 RMS(Cart)= 0.00206288 RMS(Int)= 0.00009299 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00009299 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93723 -0.00842 -0.00196 -0.00959 -0.01170 2.92553 R2 2.69939 -0.00689 -0.00314 -0.00744 -0.01059 2.68880 R3 2.92987 -0.00261 -0.00153 -0.00625 -0.00786 2.92200 R4 2.08007 0.00218 0.00095 0.00209 0.00304 2.08311 R5 2.70887 -0.00124 -0.00161 -0.00231 -0.00394 2.70493 R6 2.89910 -0.00613 -0.00189 -0.00554 -0.00742 2.89168 R7 2.06697 -0.00053 0.00083 0.00035 0.00118 2.06815 R8 2.66638 -0.01180 -0.00477 -0.01068 -0.01545 2.65093 R9 2.90455 -0.00205 -0.00207 -0.00257 -0.00460 2.89996 R10 2.69824 0.00109 0.00011 0.00068 0.00080 2.69903 R11 2.06189 -0.00071 -0.00034 -0.00051 -0.00086 2.06103 R12 2.67618 -0.00295 -0.00273 -0.00194 -0.00460 2.67158 R13 2.69212 -0.00264 -0.00252 -0.00377 -0.00629 2.68583 R14 2.07618 0.00102 0.00047 0.00102 0.00149 2.07767 R15 2.06933 0.00022 0.00063 0.00074 0.00138 2.07071 R16 2.70228 -0.00017 -0.00216 -0.00210 -0.00427 2.69801 R17 2.94048 -0.00401 -0.00127 -0.00528 -0.00654 2.93394 R18 2.07401 0.00068 0.00054 0.00079 0.00134 2.07535 R19 2.89770 0.00062 -0.00180 0.00115 -0.00050 2.89720 R20 2.69245 -0.00205 -0.00035 -0.00137 -0.00172 2.69073 R21 2.07920 0.00234 0.00089 0.00215 0.00304 2.08224 R22 1.83966 -0.00187 -0.00099 -0.00182 -0.00281 1.83686 R23 2.67063 -0.00299 -0.00446 -0.00559 -0.01005 2.66058 R24 2.06708 0.00050 0.00036 0.00060 0.00096 2.06804 R25 2.67642 -0.00889 -0.00465 -0.00868 -0.01332 2.66310 R26 2.70165 -0.00450 -0.00217 -0.00397 -0.00613 2.69552 R27 2.89430 -0.00382 -0.00269 -0.00499 -0.00765 2.88665 R28 2.67630 -0.00023 -0.00083 -0.00065 -0.00149 2.67482 R29 2.08115 0.00186 0.00106 0.00200 0.00306 2.08421 R30 1.83692 -0.00157 -0.00122 -0.00189 -0.00312 1.83380 R31 2.69177 0.00085 -0.00289 -0.00222 -0.00512 2.68666 R32 2.67191 -0.00579 -0.00441 -0.00863 -0.01309 2.65883 R33 2.91254 -0.00181 -0.00250 -0.00589 -0.00846 2.90408 R34 2.07305 0.00149 0.00047 0.00125 0.00172 2.07476 R35 2.92727 -0.00141 -0.00251 -0.00240 -0.00492 2.92234 R36 2.89849 -0.00254 -0.00250 -0.00364 -0.00614 2.89234 R37 2.06892 0.00038 0.00020 0.00039 0.00059 2.06951 R38 2.88642 -0.00420 -0.00380 -0.00574 -0.00955 2.87686 R39 2.69519 0.00071 -0.00034 -0.00002 -0.00036 2.69482 R40 2.07428 0.00095 0.00048 0.00097 0.00145 2.07573 R41 1.83686 -0.00130 -0.00122 -0.00179 -0.00301 1.83385 R42 2.91954 -0.00225 -0.00318 -0.00530 -0.00855 2.91099 R43 2.92199 -0.00175 -0.00227 -0.00446 -0.00677 2.91522 R44 2.07360 0.00047 0.00041 0.00060 0.00101 2.07461 R45 2.70833 -0.00195 -0.00140 -0.00249 -0.00388 2.70444 R46 2.90742 -0.00382 -0.00198 -0.00432 -0.00631 2.90112 R47 2.68831 -0.00068 -0.00044 -0.00073 -0.00118 2.68714 R48 2.08290 0.00272 0.00133 0.00279 0.00412 2.08702 R49 2.71057 0.00085 0.00093 0.00129 0.00222 2.71279 R50 2.08015 0.00141 0.00093 0.00166 0.00258 2.08273 R51 2.68991 0.00032 0.00025 0.00020 0.00044 2.69036 R52 2.07914 0.00177 0.00130 0.00220 0.00350 2.08265 R53 2.07908 0.00162 0.00114 0.00195 0.00310 2.08217 R54 1.83652 -0.00138 -0.00120 -0.00180 -0.00300 1.83352 R55 2.71468 -0.00005 -0.00082 -0.00091 -0.00174 2.71294 R56 2.88261 -0.00381 -0.00379 -0.00554 -0.00933 2.87328 R57 2.07404 0.00068 0.00033 0.00069 0.00102 2.07506 R58 2.90255 -0.00416 -0.00245 -0.00452 -0.00696 2.89560 R59 2.70175 0.00016 0.00040 0.00044 0.00083 2.70258 R60 2.06617 -0.00007 -0.00002 -0.00006 -0.00008 2.06609 R61 2.90273 -0.00493 -0.00303 -0.00362 -0.00658 2.89615 R62 2.87889 -0.00442 -0.00370 -0.00598 -0.00968 2.86922 R63 2.07328 0.00106 0.00054 0.00102 0.00156 2.07484 R64 2.90430 -0.00570 -0.00227 -0.00318 -0.00540 2.89890 R65 2.71210 0.00264 0.00127 0.00258 0.00386 2.71595 R66 2.06569 -0.00000 -0.00007 -0.00023 -0.00030 2.06539 R67 1.83895 -0.00129 -0.00126 -0.00183 -0.00310 1.83585 R68 1.83579 -0.00169 -0.00121 -0.00192 -0.00313 1.83266 R69 1.83454 -0.00173 -0.00150 -0.00224 -0.00374 1.83080 R70 2.67636 -0.00669 -0.00292 -0.00511 -0.00799 2.66837 R71 2.70004 -0.00084 0.00037 0.00003 0.00040 2.70044 R72 2.07519 0.00109 0.00084 0.00136 0.00220 2.07739 R73 2.07289 0.00107 0.00106 0.00159 0.00265 2.07554 R74 2.90246 -0.00226 -0.00147 -0.00151 -0.00291 2.89955 R75 2.69238 -0.00199 -0.00027 -0.00125 -0.00152 2.69086 R76 2.07914 0.00216 0.00092 0.00209 0.00301 2.08215 R77 1.83933 -0.00156 -0.00113 -0.00178 -0.00291 1.83642 R78 2.68690 0.00081 -0.00053 -0.00017 -0.00070 2.68620 R79 2.08521 0.00268 0.00145 0.00289 0.00434 2.08955 R80 2.70182 -0.00124 0.00083 0.00025 0.00108 2.70290 R81 2.07848 0.00153 0.00113 0.00190 0.00303 2.08151 R82 2.07287 0.00112 0.00077 0.00138 0.00215 2.07502 R83 1.84286 -0.00145 -0.00086 -0.00145 -0.00231 1.84054 R84 2.67457 -0.00310 -0.00182 -0.00326 -0.00509 2.66949 R85 2.07421 0.00198 0.00090 0.00194 0.00284 2.07705 R86 1.83543 -0.00112 -0.00144 -0.00193 -0.00338 1.83206 R87 1.83651 -0.00161 -0.00124 -0.00192 -0.00316 1.83336 R88 1.83723 -0.00166 -0.00132 -0.00204 -0.00336 1.83387 R89 1.83450 -0.00188 -0.00159 -0.00240 -0.00399 1.83051 R90 1.83790 -0.00117 -0.00111 -0.00162 -0.00273 1.83517 A1 1.83906 -0.00467 -0.00271 0.00163 -0.00085 1.83821 A2 1.97178 0.00555 0.00216 -0.00086 0.00068 1.97246 A3 1.88183 0.00008 0.00061 0.00163 0.00235 1.88418 A4 1.96595 0.00134 0.00238 0.00635 0.00888 1.97483 A5 1.92734 -0.00196 -0.00112 -0.00857 -0.00979 1.91755 A6 1.87671 -0.00048 -0.00138 -0.00063 -0.00181 1.87490 A7 1.98108 -0.00039 -0.00031 -0.00978 -0.01045 1.97063 A8 2.04940 -0.01311 0.00020 -0.01238 -0.01191 2.03748 A9 1.88863 0.00229 -0.00116 0.00145 0.00030 1.88893 A10 1.79568 0.00845 -0.00097 0.01240 0.01146 1.80714 A11 1.89208 0.00002 0.00179 0.00669 0.00855 1.90064 A12 1.84753 0.00367 0.00072 0.00385 0.00444 1.85196 A13 2.08465 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D85 -0.94811 -0.00159 -0.00048 -0.00539 -0.00574 -0.95386 D86 1.29615 -0.00366 -0.00253 -0.01479 -0.01723 1.27893 D87 -2.98580 -0.00201 -0.00074 -0.00972 -0.01035 -2.99615 D88 -0.97876 -0.00230 -0.00096 -0.01484 -0.01573 -0.99449 D89 -3.11534 -0.00180 0.00013 -0.01063 -0.01049 -3.12583 D90 1.12076 -0.00296 -0.00107 -0.01783 -0.01890 1.10186 D91 3.12208 0.00330 0.00192 -0.00046 0.00154 3.12362 D92 0.98550 0.00379 0.00301 0.00375 0.00678 0.99227 D93 -1.06159 0.00263 0.00181 -0.00345 -0.00163 -1.06322 D94 1.09678 -0.00242 -0.00131 -0.01743 -0.01870 1.07808 D95 -1.03981 -0.00193 -0.00021 -0.01322 -0.01346 -1.05327 D96 -3.08689 -0.00309 -0.00142 -0.02042 -0.02187 -3.10876 D97 3.05805 0.00151 0.00187 0.01424 0.01614 3.07419 D98 -1.04410 -0.00081 0.00036 0.00288 0.00312 -1.04098 D99 0.97981 0.00212 0.00139 0.01371 0.01519 0.99500 D100 -2.74032 0.00108 0.00143 -0.00456 -0.00325 -2.74357 D101 1.40198 -0.00005 0.00077 -0.00289 -0.00202 1.39996 D102 -0.70181 -0.00060 0.00035 -0.00575 -0.00539 -0.70721 D103 1.24984 -0.00843 -0.00848 -0.07718 -0.08552 1.16432 D104 -0.96438 0.00019 -0.00435 -0.04612 -0.05039 -1.01477 D105 -2.99914 -0.00354 -0.00703 -0.06124 -0.06814 -3.06728 D106 -1.29662 0.00477 0.00864 0.07851 0.08703 -1.20960 D107 0.87603 0.00276 0.00809 0.07081 0.07884 0.95487 D108 2.92449 0.00441 0.00957 0.08118 0.09072 3.01521 D109 0.86089 0.00020 0.00489 0.04801 0.05293 0.91382 D110 3.03354 -0.00181 0.00434 0.04031 0.04474 3.07829 D111 -1.20119 -0.00016 0.00582 0.05068 0.05662 -1.14456 D112 2.82416 0.00262 0.00701 0.06158 0.06850 2.89266 D113 -1.28637 0.00061 0.00646 0.05388 0.06031 -1.22606 D114 0.76209 0.00226 0.00794 0.06425 0.07219 0.83428 D115 0.18288 -0.00033 -0.00536 -0.01861 -0.02389 0.15898 D116 -1.93121 0.00268 -0.00316 -0.01022 -0.01333 -1.94454 D117 2.27869 -0.00184 -0.00656 -0.02475 -0.03129 2.24740 D118 -2.05382 0.00013 -0.00471 -0.01192 -0.01659 -2.07041 D119 2.11527 0.00313 -0.00251 -0.00354 -0.00602 2.10925 D120 0.04199 -0.00138 -0.00591 -0.01806 -0.02399 0.01800 D121 2.17155 -0.00089 -0.00574 -0.01694 -0.02264 2.14891 D122 0.05746 0.00211 -0.00354 -0.00855 -0.01207 0.04539 D123 -2.01582 -0.00241 -0.00694 -0.02308 -0.03004 -2.04586 D124 1.01691 -0.00019 -0.00016 -0.00937 -0.00950 1.00741 D125 -1.09470 -0.00092 -0.00060 -0.01178 -0.01234 -1.10705 D126 3.11139 0.00147 0.00098 -0.00475 -0.00372 3.10767 D127 -3.01852 -0.00110 -0.00036 -0.01681 -0.01722 -3.03574 D128 1.15305 -0.00183 -0.00080 -0.01922 -0.02006 1.13299 D129 -0.92404 0.00056 0.00078 -0.01218 -0.01144 -0.93548 D130 -0.94748 -0.00044 -0.00024 -0.01176 -0.01201 -0.95948 D131 -3.05909 -0.00117 -0.00068 -0.01417 -0.01485 -3.07394 D132 1.14700 0.00122 0.00090 -0.00713 -0.00623 1.14078 D133 0.71471 0.00285 0.00618 0.02973 0.03587 0.75058 D134 2.88510 0.00239 0.00536 0.02610 0.03148 2.91659 D135 -1.40410 0.00402 0.00700 0.03417 0.04118 -1.36291 D136 2.83505 -0.00255 0.00301 0.01887 0.02183 2.85688 D137 -1.27774 -0.00300 0.00219 0.01524 0.01745 -1.26030 D138 0.71624 -0.00137 0.00383 0.02331 0.02715 0.74339 D139 -1.37224 0.00147 0.00560 0.03062 0.03621 -1.33604 D140 0.79815 0.00101 0.00479 0.02699 0.03182 0.82997 D141 2.79214 0.00264 0.00643 0.03506 0.04152 2.83366 D142 -3.07668 -0.00031 -0.00036 -0.00278 -0.00320 -3.07988 D143 1.05873 0.00071 0.00099 0.00459 0.00568 1.06441 D144 -1.02984 -0.00018 -0.00002 -0.00033 -0.00040 -1.03023 D145 -2.89270 -0.00308 -0.00524 -0.03585 -0.04105 -2.93375 D146 1.28082 -0.00336 -0.00522 -0.03669 -0.04192 1.23891 D147 -0.79770 -0.00215 -0.00457 -0.03601 -0.04062 -0.83831 D148 -0.77196 -0.00236 -0.00482 -0.03220 -0.03699 -0.80895 D149 -2.88162 -0.00264 -0.00480 -0.03304 -0.03786 -2.91948 D150 1.32305 -0.00143 -0.00415 -0.03237 -0.03656 1.28649 D151 1.32063 -0.00029 -0.00364 -0.03163 -0.03526 1.28537 D152 -0.78903 -0.00058 -0.00362 -0.03246 -0.03613 -0.82516 D153 -2.86755 0.00063 -0.00298 -0.03179 -0.03483 -2.90238 D154 2.80488 -0.00044 0.00271 0.02895 0.03160 2.83648 D155 -1.31712 0.00199 0.00457 0.03378 0.03833 -1.27878 D156 0.71001 0.00029 0.00355 0.03185 0.03540 0.74541 D157 0.73695 0.00052 0.00323 0.02859 0.03174 0.76869 D158 2.89814 0.00295 0.00509 0.03341 0.03848 2.93661 D159 -1.35792 0.00124 0.00407 0.03148 0.03554 -1.32238 D160 -1.35138 -0.00127 0.00232 0.02849 0.03079 -1.32059 D161 0.80981 0.00116 0.00419 0.03332 0.03752 0.84734 D162 2.83694 -0.00054 0.00317 0.03139 0.03459 2.87153 D163 1.01730 0.00034 0.00200 0.01174 0.01363 1.03093 D164 -3.12311 -0.00118 0.00042 0.00982 0.01020 -3.11290 D165 -1.07775 0.00027 0.00129 0.01203 0.01330 -1.06445 D166 -0.88093 0.00105 -0.00197 -0.01616 -0.01801 -0.89894 D167 -3.01769 -0.00113 -0.00290 -0.02041 -0.02325 -3.04093 D168 1.22994 -0.00004 -0.00233 -0.01613 -0.01843 1.21151 D169 -3.06344 0.00350 0.00020 -0.00550 -0.00522 -3.06866 D170 1.08298 0.00132 -0.00073 -0.00974 -0.01045 1.07254 D171 -0.95257 0.00241 -0.00016 -0.00547 -0.00563 -0.95820 D172 1.17399 -0.00033 -0.00301 -0.02085 -0.02384 1.15016 D173 -0.96276 -0.00251 -0.00394 -0.02509 -0.02907 -0.99183 D174 -2.99832 -0.00141 -0.00337 -0.02082 -0.02425 -3.02257 D175 -3.08271 0.00210 0.00206 0.02381 0.02601 -3.05670 D176 -0.89430 -0.00049 0.00101 0.00991 0.01074 -0.88357 D177 1.15541 0.00277 0.00240 0.02027 0.02273 1.17814 D178 -1.05516 -0.00248 -0.00239 -0.01132 -0.01383 -1.06899 D179 3.06342 0.00048 0.00022 -0.00158 -0.00128 3.06213 D180 1.05419 0.00061 -0.00001 -0.00217 -0.00213 1.05206 D181 3.06668 0.00024 0.00032 0.00667 0.00698 3.07366 D182 -1.09598 -0.00128 -0.00084 0.00439 0.00347 -1.09251 D183 0.97435 0.00240 0.00190 0.00935 0.01134 0.98569 D184 0.96685 0.00010 0.00169 0.01343 0.01500 0.98184 D185 -3.13057 -0.00269 -0.00077 0.00900 0.00813 -3.12243 D186 -1.13337 0.00006 0.00145 0.01651 0.01793 -1.11544 D187 0.95659 -0.00139 -0.00765 -0.04137 -0.04906 0.90753 D188 3.06379 0.00044 -0.00594 -0.03661 -0.04261 3.02118 D189 -1.17406 -0.00017 -0.00638 -0.03747 -0.04393 -1.21799 D190 -1.21517 -0.00045 -0.00641 -0.03577 -0.04208 -1.25725 D191 0.89203 0.00138 -0.00470 -0.03101 -0.03563 0.85640 D192 2.93736 0.00077 -0.00514 -0.03187 -0.03695 2.90041 D193 3.05409 -0.00327 -0.00861 -0.04405 -0.05267 3.00142 D194 -1.12190 -0.00144 -0.00690 -0.03929 -0.04622 -1.16812 D195 0.92343 -0.00205 -0.00734 -0.04015 -0.04754 0.87589 D196 -0.83720 0.00158 -0.00013 -0.00978 -0.00986 -0.84706 D197 -2.99491 -0.00008 -0.00111 -0.01175 -0.01282 -3.00773 D198 1.22095 -0.00080 -0.00191 -0.01696 -0.01886 1.20209 D199 -3.00856 0.00088 -0.00050 -0.01193 -0.01237 -3.02093 D200 1.11692 -0.00078 -0.00147 -0.01390 -0.01534 1.10158 D201 -0.95041 -0.00150 -0.00227 -0.01911 -0.02137 -0.97178 D202 1.26155 0.00115 -0.00082 -0.01224 -0.01305 1.24850 D203 -0.89616 -0.00050 -0.00179 -0.01421 -0.01601 -0.91217 D204 -2.96349 -0.00123 -0.00259 -0.01943 -0.02205 -2.98554 D205 -1.08697 0.00037 0.00038 0.00130 0.00169 -1.08528 D206 1.09973 -0.00069 -0.00065 -0.00271 -0.00337 1.09637 D207 3.13925 0.00037 0.00043 0.00017 0.00058 3.13983 D208 -0.94414 -0.00146 0.00159 0.02189 0.02356 -0.92058 D209 -3.09228 -0.00038 0.00208 0.02554 0.02768 -3.06460 D210 1.12859 -0.00226 0.00101 0.02021 0.02124 1.14983 D211 -3.03723 0.00036 0.00297 0.02329 0.02629 -3.01094 D212 1.09782 0.00144 0.00347 0.02694 0.03041 1.12823 D213 -0.96450 -0.00044 0.00239 0.02161 0.02398 -0.94052 D214 1.15362 -0.00057 0.00264 0.02232 0.02496 1.17859 D215 -0.99451 0.00050 0.00313 0.02597 0.02908 -0.96543 D216 -3.05683 -0.00137 0.00206 0.02064 0.02265 -3.03418 D217 1.07679 0.00070 0.00353 0.02995 0.03353 1.11032 D218 -1.03252 -0.00033 0.00273 0.02712 0.02990 -1.00262 D219 -3.11075 0.00186 0.00436 0.03284 0.03727 -3.07348 D220 -3.09121 0.00057 0.00311 0.03165 0.03470 -3.05651 D221 1.08267 -0.00046 0.00230 0.02881 0.03107 1.11374 D222 -0.99556 0.00174 0.00394 0.03454 0.03844 -0.95712 D223 -0.98594 0.00002 0.00291 0.02996 0.03285 -0.95309 D224 -3.09525 -0.00101 0.00210 0.02712 0.02922 -3.06603 D225 1.10970 0.00119 0.00374 0.03285 0.03659 1.14629 D226 0.91754 0.00029 -0.00174 -0.01867 -0.02049 0.89706 D227 3.05612 -0.00379 -0.00374 -0.02774 -0.03154 3.02458 D228 -1.16083 0.00059 -0.00132 -0.01772 -0.01908 -1.17990 D229 3.04760 0.00204 -0.00093 -0.01450 -0.01547 3.03213 D230 -1.09702 -0.00205 -0.00294 -0.02357 -0.02652 -1.12354 D231 0.96923 0.00234 -0.00051 -0.01355 -0.01406 0.95517 D232 -1.19376 0.00055 -0.00181 -0.02002 -0.02184 -1.21561 D233 0.94481 -0.00353 -0.00382 -0.02909 -0.03289 0.91191 D234 3.01105 0.00085 -0.00139 -0.01908 -0.02043 2.99062 D235 1.04646 0.00080 0.00009 0.00306 0.00309 1.04955 D236 -1.09799 -0.00097 -0.00009 -0.00065 -0.00067 -1.09867 D237 3.11316 0.00055 0.00039 0.00254 0.00293 3.11609 D238 -1.06684 0.00017 0.00034 0.00299 0.00334 -1.06351 D239 1.08566 -0.00448 -0.00236 -0.00478 -0.00712 1.07854 D240 -3.13430 -0.00024 -0.00000 0.00224 0.00226 -3.13203 D241 3.11405 0.00185 0.00213 0.01443 0.01654 3.13059 D242 1.01451 0.00373 0.00334 0.01633 0.01978 1.03429 D243 -1.04711 -0.00253 -0.00113 0.00524 0.00402 -1.04309 D244 0.97891 0.00142 0.00035 -0.00186 -0.00149 0.97742 D245 -1.19517 0.00129 0.00057 -0.00008 0.00051 -1.19465 D246 3.00335 -0.00079 -0.00102 -0.00617 -0.00718 2.99618 D247 3.11123 -0.00134 -0.00139 -0.00653 -0.00790 3.10334 D248 0.93716 -0.00147 -0.00117 -0.00475 -0.00590 0.93126 D249 -1.14751 -0.00355 -0.00276 -0.01083 -0.01359 -1.16109 D250 -1.10116 0.00239 0.00125 0.00396 0.00522 -1.09594 D251 3.00795 0.00226 0.00148 0.00573 0.00722 3.01517 D252 0.92329 0.00018 -0.00012 -0.00035 -0.00047 0.92281 D253 3.12996 0.00035 0.00001 -0.00180 -0.00181 3.12815 D254 0.97621 -0.00001 0.00001 -0.00008 0.00002 0.97623 D255 -1.07918 -0.00069 -0.00048 -0.00313 -0.00368 -1.08286 D256 -3.12434 -0.00338 -0.00339 -0.03599 -0.03941 3.11943 D257 1.02151 -0.00133 -0.00230 -0.03416 -0.03637 0.98514 D258 -1.05050 -0.00335 -0.00342 -0.03704 -0.04051 -1.09101 D259 3.13023 -0.00058 -0.00056 -0.00209 -0.00266 3.12757 D260 -1.03969 -0.00281 -0.00191 -0.00552 -0.00757 -1.04726 D261 1.03901 0.00311 0.00199 0.00388 0.00601 1.04502 D262 0.95686 -0.00021 -0.00014 0.00026 0.00016 0.95701 D263 3.10824 0.00013 -0.00017 -0.00004 -0.00021 3.10803 D264 -1.07764 0.00015 0.00032 0.00211 0.00239 -1.07525 Item Value Threshold Converged? Maximum Force 0.025642 0.002500 NO RMS Force 0.003228 0.001667 NO Maximum Displacement 1.815262 0.010000 NO RMS Displacement 0.362589 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177433 1.282298 -1.226347 2 6 0 0.946801 -0.060928 -1.248852 3 8 0 -0.724869 1.180451 -0.130907 4 6 0 1.110402 2.511847 -1.133121 5 8 0 2.113089 -0.021207 -2.077745 6 6 0 0.183185 -1.283202 -1.763125 7 6 0 -1.900401 1.944784 -0.173264 8 6 0 2.388303 2.364420 -1.969904 9 8 0 0.414278 3.697030 -1.521318 10 6 0 3.041025 0.994401 -1.751962 11 8 0 -0.856887 -1.622212 -0.855732 12 8 0 -2.921756 0.971600 0.046144 13 6 0 -1.940459 3.067940 0.897907 14 8 0 3.265075 3.437192 -1.641516 15 8 0 3.487506 0.921894 -0.418681 16 6 0 -1.542264 -2.806785 -1.191935 17 6 0 -4.217622 1.405454 0.454982 18 6 0 -2.766869 2.664410 2.117584 19 8 0 -0.640035 3.432408 1.321654 20 6 0 4.185673 -0.256656 -0.038069 21 8 0 -1.903461 -3.467567 -0.003439 22 6 0 -2.796665 -2.579008 -2.049990 23 6 0 -4.188376 2.284498 1.726945 24 6 0 -4.985202 2.068983 -0.690955 25 8 0 -2.769223 3.754092 3.037462 26 6 0 4.038707 -0.351006 1.492427 27 6 0 5.659404 -0.206628 -0.491321 28 6 0 -2.869923 -2.831425 0.838825 29 6 0 -3.908388 -1.885929 -1.249636 30 8 0 -2.488399 -1.839015 -3.224463 31 8 0 -4.774393 1.640803 2.868447 32 8 0 -5.085997 1.143055 -1.767686 33 8 0 4.914951 -1.335326 2.061933 34 6 0 2.632010 -0.707741 1.946069 35 6 0 6.523514 -1.228089 0.255555 36 8 0 5.771640 -0.391814 -1.904974 37 6 0 -4.179015 -2.617912 0.071052 38 6 0 -3.058539 -3.709427 2.063098 39 8 0 -5.106237 -1.811651 -2.040359 40 6 0 6.284793 -1.156685 1.769561 41 8 0 2.187337 -1.879876 1.260180 42 8 0 7.888257 -1.002247 -0.082201 43 8 0 -5.096063 -1.895359 0.881941 44 8 0 -1.827887 -3.771645 2.789339 45 8 0 6.789840 0.063872 2.270256 46 1 0 -0.386599 1.366698 -2.169687 47 1 0 1.248087 -0.300072 -0.224258 48 1 0 1.404620 2.644540 -0.091321 49 1 0 0.902375 -2.112374 -1.826703 50 1 0 -0.198239 -1.086436 -2.771346 51 1 0 -2.041119 2.352909 -1.183084 52 1 0 2.132922 2.426384 -3.039984 53 1 0 0.162956 3.572419 -2.451982 54 1 0 3.875186 0.862384 -2.447926 55 1 0 -2.420847 3.954604 0.451274 56 1 0 4.060654 3.323017 -2.185301 57 1 0 -0.866072 -3.515605 -1.687680 58 1 0 -4.735030 0.469986 0.692724 59 1 0 -2.280229 1.801850 2.592681 60 1 0 -0.766774 4.173414 1.935318 61 1 0 3.712896 -1.142780 -0.481365 62 1 0 -3.166117 -3.573925 -2.355519 63 1 0 -4.749549 3.217621 1.556458 64 1 0 -4.469924 2.985299 -1.021791 65 1 0 -5.988815 2.354253 -0.336797 66 1 0 -3.253028 3.438593 3.817069 67 1 0 4.280036 0.626521 1.930574 68 1 0 6.056310 0.792444 -0.292110 69 1 0 -2.483843 -1.858608 1.170614 70 1 0 -3.617296 -0.853925 -1.037991 71 1 0 -3.343239 -1.678034 -3.657050 72 1 0 -5.702979 1.460010 2.655005 73 1 0 -5.627502 1.564717 -2.451481 74 1 0 2.640117 -0.876193 3.032363 75 1 0 1.960671 0.138999 1.749451 76 1 0 6.235964 -2.242873 -0.063116 77 1 0 5.424474 -1.277556 -2.103252 78 1 0 -4.620406 -3.604119 -0.163961 79 1 0 -3.372012 -4.719401 1.754938 80 1 0 -3.848339 -3.274544 2.689843 81 1 0 -5.354663 -2.729724 -2.250240 82 1 0 6.798024 -1.990946 2.268240 83 1 0 1.295334 -2.075998 1.585395 84 1 0 8.410659 -1.652828 0.412845 85 1 0 -5.890188 -1.775331 0.337225 86 1 0 -1.999589 -4.328308 3.563263 87 1 0 6.581839 0.061399 3.218846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1021665 0.0438933 0.0395621 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6858.6969686020 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.28151118 A.U. after 15 cycles Convg = 0.3005D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021546018 RMS 0.003445123 Step number 4 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.48D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00225 0.00230 0.00231 0.00271 0.00306 Eigenvalues --- 0.00398 0.00435 0.00453 0.00473 0.00486 Eigenvalues --- 0.00490 0.00536 0.01043 0.01098 0.01106 Eigenvalues --- 0.01120 0.01139 0.01194 0.01224 0.01257 Eigenvalues --- 0.01312 0.01319 0.01325 0.01330 0.01333 Eigenvalues --- 0.01334 0.01336 0.01338 0.01344 0.01348 Eigenvalues --- 0.01353 0.01376 0.01400 0.01405 0.01950 Eigenvalues --- 0.02377 0.02710 0.02725 0.02789 0.02955 Eigenvalues --- 0.02989 0.03000 0.03137 0.03192 0.03991 Eigenvalues --- 0.04143 0.04235 0.04271 0.04319 0.04343 Eigenvalues --- 0.04348 0.04389 0.04499 0.04585 0.04589 Eigenvalues --- 0.04608 0.04692 0.04715 0.04742 0.04771 Eigenvalues --- 0.04965 0.05015 0.05050 0.05071 0.05096 Eigenvalues --- 0.05121 0.05143 0.05147 0.05175 0.05261 Eigenvalues --- 0.05332 0.05378 0.05541 0.05561 0.05615 Eigenvalues --- 0.05691 0.05814 0.05883 0.05904 0.05998 Eigenvalues --- 0.06130 0.06430 0.06587 0.06647 0.06695 Eigenvalues --- 0.06784 0.06917 0.06975 0.07019 0.07078 Eigenvalues --- 0.07133 0.07184 0.07244 0.07255 0.07302 Eigenvalues --- 0.07312 0.07641 0.07784 0.07842 0.08242 Eigenvalues --- 0.08858 0.09067 0.09432 0.09928 0.10760 Eigenvalues --- 0.10855 0.10949 0.11106 0.11138 0.11181 Eigenvalues --- 0.11195 0.11345 0.11471 0.11823 0.12937 Eigenvalues --- 0.13618 0.13684 0.13720 0.13739 0.13772 Eigenvalues --- 0.14746 0.15002 0.15601 0.15884 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16022 0.16101 0.16440 0.16685 0.16837 Eigenvalues --- 0.16911 0.17329 0.17434 0.17754 0.17964 Eigenvalues --- 0.18375 0.18635 0.18875 0.19046 0.19470 Eigenvalues --- 0.19505 0.19647 0.19729 0.19849 0.19949 Eigenvalues --- 0.20310 0.20749 0.21116 0.22001 0.22017 Eigenvalues --- 0.22393 0.24172 0.24863 0.25280 0.25403 Eigenvalues --- 0.25614 0.25658 0.26180 0.26273 0.26292 Eigenvalues --- 0.26465 0.26598 0.26877 0.26903 0.26960 Eigenvalues --- 0.27024 0.27272 0.27472 0.27518 0.27619 Eigenvalues --- 0.27775 0.27991 0.30510 0.32498 0.34169 Eigenvalues --- 0.34198 0.34259 0.34285 0.34287 0.34291 Eigenvalues --- 0.34295 0.34312 0.34317 0.34341 0.34354 Eigenvalues --- 0.34360 0.34380 0.34394 0.34409 0.34410 Eigenvalues --- 0.34415 0.34496 0.34514 0.34534 0.34575 Eigenvalues --- 0.34610 0.34613 0.34641 0.34693 0.34746 Eigenvalues --- 0.34862 0.35123 0.36920 0.37592 0.37678 Eigenvalues --- 0.37781 0.37913 0.38082 0.38198 0.38712 Eigenvalues --- 0.38780 0.39042 0.39111 0.39252 0.39400 Eigenvalues --- 0.41143 0.41213 0.41322 0.41347 0.41408 Eigenvalues --- 0.41418 0.41447 0.41498 0.41557 0.41600 Eigenvalues --- 0.41652 0.41816 0.42102 0.42269 0.47285 Eigenvalues --- 0.51079 0.51121 0.51186 0.51198 0.51211 Eigenvalues --- 0.51219 0.51291 0.51337 0.51349 0.51359 Eigenvalues --- 0.51374 0.51396 0.51472 0.53392 0.89803 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.70556 1.04833 -0.28892 -0.46498 Cosine: 0.878 > 0.710 Length: 1.000 GDIIS step was calculated using 4 of the last 4 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.239 Iteration 1 RMS(Cart)= 0.17488512 RMS(Int)= 0.00610376 Iteration 2 RMS(Cart)= 0.01759518 RMS(Int)= 0.00013305 Iteration 3 RMS(Cart)= 0.00013204 RMS(Int)= 0.00012621 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012621 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92553 0.00431 -0.00194 -0.00398 -0.00593 2.91960 R2 2.68880 -0.00017 -0.00454 0.00149 -0.00305 2.68575 R3 2.92200 -0.00070 -0.00192 -0.00074 -0.00267 2.91934 R4 2.08311 0.00147 0.00133 0.00066 0.00198 2.08510 R5 2.70493 0.00211 -0.00235 0.00369 0.00134 2.70627 R6 2.89168 0.00319 -0.00238 -0.00075 -0.00313 2.88855 R7 2.06815 -0.00176 0.00132 -0.00306 -0.00174 2.06641 R8 2.65093 -0.00399 -0.00669 -0.00113 -0.00782 2.64311 R9 2.89996 -0.00272 -0.00322 0.00073 -0.00248 2.89748 R10 2.69903 0.00033 0.00012 0.00069 0.00081 2.69984 R11 2.06103 0.00001 -0.00046 -0.00004 -0.00050 2.06053 R12 2.67158 -0.00094 -0.00423 0.00354 -0.00068 2.67089 R13 2.68583 -0.00153 -0.00375 0.00248 -0.00127 2.68456 R14 2.07767 0.00043 0.00066 0.00012 0.00078 2.07844 R15 2.07071 0.00054 0.00097 -0.00096 0.00001 2.07072 R16 2.69801 0.00094 -0.00332 0.00485 0.00150 2.69951 R17 2.93394 0.00023 -0.00175 -0.00097 -0.00271 2.93123 R18 2.07535 -0.00012 0.00078 -0.00056 0.00022 2.07557 R19 2.89720 -0.00269 -0.00308 0.00423 0.00115 2.89835 R20 2.69073 -0.00239 -0.00043 -0.00177 -0.00221 2.68852 R21 2.08224 0.00171 0.00122 0.00103 0.00225 2.08450 R22 1.83686 -0.00034 -0.00144 0.00064 -0.00080 1.83605 R23 2.66058 0.00320 -0.00670 0.00810 0.00140 2.66198 R24 2.06804 -0.00001 0.00053 -0.00033 0.00020 2.06823 R25 2.66310 0.00227 -0.00662 0.00328 -0.00334 2.65976 R26 2.69552 0.00208 -0.00305 0.00219 -0.00082 2.69471 R27 2.88665 -0.00287 -0.00389 0.00022 -0.00362 2.88303 R28 2.67482 0.00002 -0.00125 0.00132 0.00008 2.67489 R29 2.08421 0.00084 0.00151 -0.00019 0.00133 2.08554 R30 1.83380 0.00003 -0.00181 0.00134 -0.00047 1.83332 R31 2.68666 0.00590 -0.00453 0.00917 0.00464 2.69130 R32 2.65883 0.00083 -0.00625 0.00112 -0.00523 2.65360 R33 2.90408 -0.00114 -0.00342 0.00044 -0.00307 2.90101 R34 2.07476 0.00062 0.00062 0.00067 0.00129 2.07606 R35 2.92234 -0.00062 -0.00378 0.00413 0.00033 2.92267 R36 2.89234 0.00005 -0.00368 0.00311 -0.00058 2.89177 R37 2.06951 -0.00057 0.00029 -0.00037 -0.00008 2.06943 R38 2.87686 -0.00362 -0.00556 0.00142 -0.00418 2.87268 R39 2.69482 0.00088 -0.00057 0.00161 0.00104 2.69586 R40 2.07573 0.00047 0.00068 0.00006 0.00074 2.07647 R41 1.83385 0.00048 -0.00182 0.00165 -0.00018 1.83367 R42 2.91099 0.00094 -0.00457 0.00289 -0.00182 2.90917 R43 2.91522 0.00018 -0.00319 0.00043 -0.00286 2.91235 R44 2.07461 -0.00019 0.00060 -0.00054 0.00006 2.07467 R45 2.70444 0.00111 -0.00208 0.00082 -0.00134 2.70310 R46 2.90112 -0.00830 -0.00270 -0.00351 -0.00614 2.89498 R47 2.68714 -0.00110 -0.00064 -0.00008 -0.00072 2.68641 R48 2.08702 0.00166 0.00187 0.00038 0.00225 2.08927 R49 2.71279 -0.00078 0.00138 -0.00154 -0.00015 2.71263 R50 2.08273 0.00055 0.00135 -0.00048 0.00086 2.08360 R51 2.69036 -0.00282 0.00034 -0.00126 -0.00092 2.68944 R52 2.08265 0.00069 0.00190 -0.00091 0.00099 2.08364 R53 2.08217 0.00080 0.00167 -0.00063 0.00103 2.08320 R54 1.83352 0.00026 -0.00179 0.00149 -0.00030 1.83321 R55 2.71294 0.00074 -0.00124 0.00180 0.00055 2.71349 R56 2.87328 0.00060 -0.00559 0.00512 -0.00046 2.87282 R57 2.07506 0.00039 0.00047 0.00010 0.00056 2.07563 R58 2.89560 -0.00148 -0.00352 0.00079 -0.00272 2.89288 R59 2.70258 -0.00064 0.00060 -0.00092 -0.00032 2.70226 R60 2.06609 -0.00000 -0.00003 -0.00002 -0.00005 2.06604 R61 2.89615 0.00090 -0.00466 0.00495 0.00037 2.89652 R62 2.86922 -0.00136 -0.00540 0.00306 -0.00234 2.86688 R63 2.07484 0.00015 0.00076 -0.00009 0.00067 2.07551 R64 2.89890 -0.00417 -0.00336 0.00157 -0.00168 2.89723 R65 2.71595 0.00130 0.00183 -0.00011 0.00172 2.71767 R66 2.06539 -0.00222 -0.00013 -0.00081 -0.00095 2.06445 R67 1.83585 0.00020 -0.00188 0.00164 -0.00024 1.83561 R68 1.83266 -0.00038 -0.00178 0.00110 -0.00068 1.83198 R69 1.83080 -0.00001 -0.00223 0.00174 -0.00049 1.83030 R70 2.66837 -0.00354 -0.00425 0.00131 -0.00284 2.66553 R71 2.70044 -0.00117 0.00064 -0.00190 -0.00127 2.69917 R72 2.07739 0.00023 0.00123 -0.00073 0.00050 2.07789 R73 2.07554 0.00021 0.00158 -0.00127 0.00031 2.07585 R74 2.89955 -0.00059 -0.00229 0.00328 0.00113 2.90067 R75 2.69086 -0.00238 -0.00030 -0.00189 -0.00219 2.68866 R76 2.08215 0.00145 0.00128 0.00067 0.00195 2.08410 R77 1.83642 -0.00002 -0.00167 0.00114 -0.00052 1.83590 R78 2.68620 0.00287 -0.00087 0.00286 0.00199 2.68820 R79 2.08955 0.00112 0.00207 -0.00021 0.00187 2.09141 R80 2.70290 -0.00202 0.00136 -0.00341 -0.00206 2.70084 R81 2.08151 0.00035 0.00165 -0.00092 0.00073 2.08224 R82 2.07502 0.00046 0.00113 -0.00047 0.00066 2.07568 R83 1.84054 0.00029 -0.00126 0.00081 -0.00044 1.84010 R84 2.66949 -0.00126 -0.00264 0.00083 -0.00181 2.66768 R85 2.07705 0.00118 0.00125 0.00042 0.00168 2.07872 R86 1.83206 0.00140 -0.00217 0.00246 0.00029 1.83235 R87 1.83336 -0.00001 -0.00183 0.00132 -0.00051 1.83285 R88 1.83387 0.00141 -0.00195 0.00192 -0.00003 1.83384 R89 1.83051 0.00014 -0.00236 0.00187 -0.00050 1.83002 R90 1.83517 0.00029 -0.00165 0.00145 -0.00020 1.83497 A1 1.83821 0.00933 -0.00336 0.00432 0.00092 1.83913 A2 1.97246 0.00135 0.00315 0.00096 0.00406 1.97652 A3 1.88418 0.00275 0.00114 0.00985 0.01097 1.89515 A4 1.97483 -0.01494 0.00194 -0.01657 -0.01461 1.96022 A5 1.91755 0.00418 -0.00074 -0.00159 -0.00236 1.91520 A6 1.87490 -0.00174 -0.00212 0.00399 0.00179 1.87669 A7 1.97063 -0.00197 0.00018 -0.00612 -0.00594 1.96470 A8 2.03748 0.02155 0.00266 -0.00903 -0.00638 2.03111 A9 1.88893 -0.00676 -0.00180 -0.00301 -0.00480 1.88413 A10 1.80714 -0.01409 -0.00345 0.00771 0.00421 1.81136 A11 1.90064 0.00288 0.00191 0.00654 0.00842 1.90906 A12 1.85196 -0.00212 0.00062 0.00581 0.00641 1.85837 A13 2.05914 -0.00023 -0.00881 0.00273 -0.00608 2.05306 A14 1.97488 -0.00125 -0.00225 -0.00459 -0.00682 1.96806 A15 1.92770 -0.00139 -0.00020 0.00061 0.00044 1.92814 A16 1.89347 0.00069 0.00047 -0.00157 -0.00112 1.89235 A17 1.91493 0.00252 0.00137 0.01586 0.01720 1.93213 A18 1.88379 0.00168 0.00148 0.00355 0.00506 1.88885 A19 1.86518 -0.00228 -0.00079 -0.01474 -0.01560 1.84957 A20 2.00567 -0.00056 -0.00257 -0.00015 -0.00271 2.00296 A21 1.91893 0.02119 -0.00267 -0.01486 -0.01755 1.90137 A22 1.87068 -0.01408 -0.00105 -0.00320 -0.00433 1.86635 A23 1.91718 0.00425 0.00281 0.00931 0.01213 1.92931 A24 1.91316 -0.00464 0.00047 0.00511 0.00542 1.91858 A25 1.95577 -0.00962 0.00028 -0.00048 -0.00011 1.95565 A26 1.88590 0.00224 0.00026 0.00437 0.00459 1.89049 A27 1.79614 0.01368 0.00415 0.01635 0.02057 1.81671 A28 1.97681 -0.01581 -0.00386 -0.01459 -0.01840 1.95841 A29 1.91518 0.00385 -0.00105 -0.00284 -0.00431 1.91087 A30 1.94832 -0.00254 -0.00147 -0.00281 -0.00454 1.94378 A31 1.87859 0.00231 -0.00045 0.01704 0.01672 1.89531 A32 1.94148 0.00021 0.00283 -0.00973 -0.00699 1.93449 A33 1.94214 0.00125 0.00100 -0.00448 -0.00346 1.93868 A34 1.89086 -0.00257 -0.00386 -0.00128 -0.00514 1.88572 A35 1.90831 -0.00038 0.00069 -0.00450 -0.00382 1.90449 A36 1.95877 0.00135 0.00311 0.00213 0.00526 1.96403 A37 1.86187 -0.00177 -0.00304 -0.00316 -0.00629 1.85557 A38 1.90109 0.00218 0.00215 0.01151 0.01368 1.91478 A39 1.85446 0.00180 0.00086 0.00369 0.00456 1.85901 A40 1.90683 0.00259 0.00269 -0.00150 0.00112 1.90796 A41 1.97075 -0.00023 -0.00024 0.00343 0.00325 1.97400 A42 1.84118 -0.00219 -0.00306 -0.00526 -0.00842 1.83275 A43 1.89194 -0.00249 -0.00368 0.00018 -0.00343 1.88851 A44 1.91975 0.00252 0.00378 0.00619 0.00998 1.92973 A45 1.93297 0.00001 0.00080 -0.00290 -0.00207 1.93090 A46 1.98677 -0.01368 -0.00916 0.03419 0.02503 2.01180 A47 2.07902 -0.00254 -0.00158 -0.00423 -0.00606 2.07296 A48 1.95383 0.00195 0.00054 -0.01229 -0.01211 1.94172 A49 1.94885 -0.00704 -0.00303 -0.01302 -0.01588 1.93298 A50 1.88959 0.00095 0.00011 0.00115 0.00138 1.89097 A51 1.90289 0.00357 0.00053 0.00678 0.00717 1.91007 A52 1.87556 -0.00194 -0.00105 0.00538 0.00428 1.87984 A53 1.89061 0.00270 0.00311 0.01352 0.01654 1.90715 A54 1.86184 0.00269 0.00188 0.00492 0.00680 1.86864 A55 2.03974 0.00150 -0.00832 0.00920 0.00088 2.04062 A56 1.89452 -0.00276 0.00045 -0.01473 -0.01435 1.88017 A57 1.98843 0.00973 -0.00116 -0.00556 -0.00696 1.98147 A58 1.92929 -0.00462 -0.00053 0.01092 0.01038 1.93967 A59 1.90891 -0.00135 -0.00141 -0.01145 -0.01379 1.89512 A60 1.80937 0.00280 0.00080 0.01935 0.02043 1.82980 A61 1.92442 -0.00444 0.00216 0.00312 0.00562 1.93004 A62 1.97302 0.00095 0.00210 -0.00694 -0.00518 1.96783 A63 1.95290 0.00221 0.00057 -0.00059 0.00016 1.95305 A64 1.80455 -0.00160 -0.00155 0.00279 0.00122 1.80577 A65 1.95938 -0.00409 -0.00353 -0.00186 -0.00538 1.95399 A66 1.89223 -0.00029 -0.00005 0.00468 0.00482 1.89706 A67 1.87120 0.00314 0.00270 0.00319 0.00585 1.87705 A68 1.94572 -0.00092 0.00035 -0.00627 -0.00642 1.93930 A69 1.89029 -0.00350 -0.00370 -0.00714 -0.01068 1.87961 A70 1.88926 0.00149 0.00091 0.00086 0.00194 1.89120 A71 1.93336 0.00151 0.00081 0.00351 0.00439 1.93775 A72 1.90572 -0.00036 -0.00051 -0.00285 -0.00334 1.90238 A73 1.89840 0.00186 0.00224 0.01233 0.01450 1.91290 A74 1.83998 -0.00023 -0.00069 0.00057 -0.00012 1.83985 A75 1.84409 -0.00042 -0.00191 0.00474 0.00309 1.84719 A76 1.94291 0.00006 0.00017 0.00826 0.00860 1.95151 A77 1.92786 -0.00088 -0.00086 -0.00474 -0.00572 1.92214 A78 1.96605 0.00049 0.00197 -0.01125 -0.00985 1.95621 A79 1.88669 -0.00018 -0.00005 0.00060 0.00064 1.88733 A80 1.89540 0.00085 0.00062 0.00207 0.00283 1.89823 A81 2.05076 -0.00340 0.00002 -0.02490 -0.02569 2.02507 A82 1.94650 0.00293 0.00111 -0.00822 -0.00767 1.93882 A83 1.94051 -0.00234 -0.00304 -0.00144 -0.00420 1.93630 A84 1.86921 -0.00265 -0.00091 -0.00426 -0.00509 1.86412 A85 1.93119 -0.00000 0.00125 0.00029 0.00163 1.93282 A86 1.88460 -0.00087 -0.00103 0.00194 0.00096 1.88556 A87 1.88897 0.00291 0.00272 0.01234 0.01494 1.90391 A88 1.95042 -0.00118 -0.00227 -0.00914 -0.01194 1.93848 A89 1.97298 0.00203 0.00145 0.00283 0.00423 1.97721 A90 1.92240 -0.00035 0.00044 0.00080 0.00122 1.92362 A91 1.86401 -0.00219 -0.00124 -0.00637 -0.00732 1.85669 A92 1.87952 -0.00023 -0.00019 -0.00195 -0.00207 1.87745 A93 1.87003 0.00192 0.00201 0.01438 0.01626 1.88629 A94 1.89632 -0.00235 -0.00470 0.00199 -0.00269 1.89362 A95 1.92914 -0.00004 -0.00052 -0.00154 -0.00205 1.92709 A96 1.90539 -0.00167 -0.00165 -0.00393 -0.00555 1.89984 A97 1.92497 0.00193 0.00305 0.00410 0.00708 1.93205 A98 1.92516 0.00290 0.00435 0.00421 0.00848 1.93364 A99 1.88293 -0.00075 -0.00029 -0.00491 -0.00536 1.87758 A100 1.84487 0.00145 0.00012 0.00384 0.00396 1.84884 A101 1.95832 -0.00028 -0.00036 -0.01044 -0.01110 1.94722 A102 1.98130 -0.00094 -0.00385 0.00214 -0.00147 1.97983 A103 1.89753 -0.00100 0.00030 -0.00393 -0.00363 1.89390 A104 1.86029 0.00033 0.00233 0.00473 0.00710 1.86739 A105 1.89435 0.00106 0.00090 0.00534 0.00623 1.90058 A106 1.86831 0.00099 0.00102 0.00310 0.00398 1.87229 A107 1.95401 -0.00161 -0.00276 -0.00831 -0.01138 1.94263 A108 1.94035 0.00043 -0.00037 0.00561 0.00545 1.94580 A109 1.89959 0.00059 0.00065 0.00123 0.00190 1.90149 A110 1.92968 0.00157 0.00362 0.00425 0.00804 1.93772 A111 1.89191 0.00032 0.00025 0.00080 0.00107 1.89298 A112 1.84413 -0.00129 -0.00134 -0.00341 -0.00484 1.83929 A113 1.92189 -0.00165 0.00068 -0.00200 -0.00176 1.92014 A114 1.87696 -0.00103 -0.00123 0.00032 -0.00074 1.87622 A115 1.91158 0.00195 0.00093 0.00022 0.00123 1.91281 A116 1.95886 0.00046 -0.00169 0.00205 0.00061 1.95947 A117 1.90531 0.00035 0.00018 -0.00307 -0.00289 1.90242 A118 1.88849 0.00000 0.00120 0.00260 0.00372 1.89221 A119 1.94031 0.00051 -0.00098 0.00681 0.00558 1.94589 A120 1.91777 0.00015 0.00058 -0.00051 0.00017 1.91794 A121 1.91173 -0.00116 0.00070 -0.00252 -0.00179 1.90994 A122 1.92974 -0.00015 0.00090 -0.00132 -0.00026 1.92948 A123 1.90797 0.00035 -0.00029 0.00182 0.00152 1.90950 A124 1.85429 0.00028 -0.00091 -0.00483 -0.00579 1.84851 A125 1.83719 0.00035 -0.00118 0.00294 0.00176 1.83895 A126 1.87492 0.00261 0.00276 0.00287 0.00563 1.88055 A127 1.86534 0.00425 0.00250 0.00711 0.00961 1.87495 A128 2.00781 -0.00156 -0.00283 -0.00355 -0.00656 2.00125 A129 1.91466 -0.00129 -0.00449 0.00183 -0.00269 1.91197 A130 1.90070 -0.00141 -0.00185 -0.00100 -0.00280 1.89790 A131 1.90838 -0.00204 -0.00213 -0.00592 -0.00808 1.90030 A132 1.92933 0.00178 0.00492 0.00200 0.00684 1.93617 A133 1.93503 0.00156 0.00245 -0.00043 0.00182 1.93685 A134 1.87501 0.00136 0.00146 0.00343 0.00473 1.87974 A135 1.94142 0.00075 0.00075 -0.00421 -0.00361 1.93781 A136 1.89562 -0.00269 -0.00368 -0.00200 -0.00562 1.89001 A137 1.90267 -0.00033 0.00009 -0.00481 -0.00467 1.89801 A138 1.95604 0.00183 0.00270 0.00340 0.00619 1.96222 A139 1.86256 -0.00149 -0.00204 -0.00311 -0.00523 1.85733 A140 1.90456 0.00199 0.00225 0.01085 0.01307 1.91762 A141 1.86677 0.00170 0.00219 0.00213 0.00432 1.87109 A142 1.92526 0.00035 -0.00089 0.00688 0.00561 1.93087 A143 1.91357 0.00086 -0.00193 -0.00666 -0.00843 1.90514 A144 1.89990 -0.00148 0.00010 -0.00427 -0.00407 1.89583 A145 1.94162 -0.00171 0.00140 -0.00563 -0.00412 1.93750 A146 1.88917 0.00082 -0.00023 -0.00228 -0.00243 1.88674 A147 1.89344 0.00118 0.00164 0.01212 0.01369 1.90713 A148 1.90465 -0.00354 -0.00475 -0.00031 -0.00505 1.89959 A149 1.91771 -0.00098 -0.00103 -0.00362 -0.00461 1.91310 A150 1.89712 -0.00153 -0.00287 -0.00360 -0.00643 1.89069 A151 1.92520 0.00280 0.00380 0.00423 0.00791 1.93311 A152 1.92440 0.00299 0.00472 0.00393 0.00848 1.93289 A153 1.89455 0.00022 0.00042 -0.00077 -0.00059 1.89396 A154 1.85712 0.00057 0.00252 -0.00024 0.00228 1.85940 A155 1.92768 0.00178 0.00174 0.00281 0.00442 1.93210 A156 1.96358 0.00128 0.00137 -0.00087 0.00059 1.96416 A157 1.83695 -0.00233 -0.00269 -0.00570 -0.00839 1.82856 A158 1.91168 -0.00402 -0.00444 -0.00564 -0.01003 1.90165 A159 1.91741 0.00047 0.00089 0.00117 0.00216 1.91957 A160 1.90505 0.00298 0.00324 0.00852 0.01178 1.91683 A161 1.86631 0.00505 0.00198 0.00841 0.01039 1.87670 A162 1.86365 0.00300 0.00218 0.00554 0.00773 1.87138 A163 1.84481 -0.00109 0.00007 0.00217 0.00225 1.84705 A164 1.85267 0.00322 0.00212 0.00550 0.00762 1.86029 A165 1.84153 0.00295 0.00036 0.00773 0.00809 1.84962 D1 -2.89569 0.01084 -0.00026 0.00230 0.00206 -2.89362 D2 1.29593 0.01494 0.00223 0.00384 0.00608 1.30201 D3 -0.79043 0.00857 0.00102 0.00458 0.00561 -0.78482 D4 -0.73142 -0.00049 0.00179 -0.01479 -0.01305 -0.74447 D5 -2.82299 0.00361 0.00428 -0.01325 -0.00903 -2.83202 D6 1.37383 -0.00276 0.00307 -0.01251 -0.00950 1.36434 D7 1.33961 -0.00002 0.00176 -0.00275 -0.00095 1.33866 D8 -0.75196 0.00408 0.00425 -0.00121 0.00307 -0.74889 D9 -2.83832 -0.00229 0.00304 -0.00047 0.00260 -2.83572 D10 -2.68583 -0.01642 -0.00148 -0.11965 -0.12117 -2.80700 D11 1.43458 -0.01541 -0.00429 -0.11365 -0.11792 1.31666 D12 -0.66070 -0.00620 -0.00240 -0.10660 -0.10900 -0.76970 D13 0.67852 0.00125 -0.00413 0.02056 0.01644 0.69496 D14 2.83294 0.00258 -0.00412 0.03844 0.03432 2.86726 D15 -1.41135 -0.00055 -0.00491 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D213 -0.94052 -0.00015 0.00090 0.01375 0.01460 -0.92593 D214 1.17859 -0.00098 0.00110 0.01255 0.01364 1.19222 D215 -0.96543 0.00037 0.00128 0.01952 0.02075 -0.94468 D216 -3.03418 -0.00068 0.00035 0.01125 0.01149 -3.02269 D217 1.11032 0.00185 0.00192 0.06552 0.06755 1.17787 D218 -1.00262 0.00124 0.00096 0.06276 0.06385 -0.93877 D219 -3.07348 0.00246 0.00292 0.06795 0.07101 -3.00247 D220 -3.05651 -0.00062 0.00085 0.06451 0.06524 -2.99127 D221 1.11374 -0.00123 -0.00011 0.06176 0.06154 1.17528 D222 -0.95712 -0.00001 0.00185 0.06694 0.06870 -0.88842 D223 -0.95309 0.00010 0.00084 0.06370 0.06450 -0.88859 D224 -3.06603 -0.00050 -0.00012 0.06094 0.06080 -3.00522 D225 1.14629 0.00072 0.00184 0.06613 0.06796 1.21426 D226 0.89706 -0.00102 -0.00023 -0.03539 -0.03572 0.86133 D227 3.02458 -0.00086 -0.00235 -0.04292 -0.04536 2.97922 D228 -1.17990 0.00009 0.00032 -0.03284 -0.03256 -1.21246 D229 3.03213 -0.00059 0.00047 -0.03226 -0.03182 3.00030 D230 -1.12354 -0.00042 -0.00165 -0.03980 -0.04146 -1.16499 D231 0.95517 0.00052 0.00102 -0.02971 -0.02866 0.92651 D232 -1.21561 -0.00013 -0.00028 -0.03782 -0.03810 -1.25371 D233 0.91191 0.00003 -0.00240 -0.04535 -0.04774 0.86418 D234 2.99062 0.00098 0.00027 -0.03526 -0.03494 2.95568 D235 1.04955 0.00071 -0.00025 0.00738 0.00707 1.05662 D236 -1.09867 0.00006 -0.00001 0.00001 0.00006 -1.09860 D237 3.11609 -0.00044 0.00038 0.00137 0.00176 3.11785 D238 -1.06351 0.00013 0.00015 0.00386 0.00404 -1.05947 D239 1.07854 -0.00286 -0.00333 -0.00200 -0.00529 1.07325 D240 -3.13203 -0.00001 -0.00030 0.00429 0.00403 -3.12800 D241 3.13059 0.00118 0.00157 0.02549 0.02703 -3.12556 D242 1.03429 0.00264 0.00344 0.02430 0.02792 1.06221 D243 -1.04309 -0.00121 -0.00250 0.01901 0.01636 -1.02673 D244 0.97742 0.00078 0.00093 -0.00386 -0.00291 0.97452 D245 -1.19465 0.00073 0.00104 -0.00077 0.00030 -1.19436 D246 2.99618 -0.00074 -0.00080 -0.00847 -0.00926 2.98692 D247 3.10334 -0.00086 -0.00136 -0.00705 -0.00839 3.09495 D248 0.93126 -0.00091 -0.00125 -0.00396 -0.00518 0.92608 D249 -1.16109 -0.00238 -0.00309 -0.01166 -0.01474 -1.17584 D250 -1.09594 0.00167 0.00165 0.00618 0.00784 -1.08810 D251 3.01517 0.00162 0.00176 0.00927 0.01104 3.02621 D252 0.92281 0.00015 -0.00008 0.00157 0.00148 0.92430 D253 3.12815 0.00022 0.00024 -0.00493 -0.00474 3.12341 D254 0.97623 -0.00005 -0.00001 -0.00046 -0.00030 0.97592 D255 -1.08286 -0.00059 -0.00040 -0.00566 -0.00616 -1.08902 D256 3.11943 -0.00143 -0.00152 -0.05587 -0.05748 3.06195 D257 0.98514 -0.00131 -0.00000 -0.05624 -0.05610 0.92904 D258 -1.09101 -0.00203 -0.00149 -0.05771 -0.05926 -1.15027 D259 3.12757 -0.00022 -0.00063 -0.00227 -0.00292 3.12464 D260 -1.04726 -0.00194 -0.00242 -0.00430 -0.00693 -1.05419 D261 1.04502 0.00202 0.00279 -0.00005 0.00299 1.04801 D262 0.95701 -0.00008 -0.00023 0.00183 0.00167 0.95869 D263 3.10803 0.00018 -0.00025 0.00074 0.00049 3.10852 D264 -1.07525 0.00014 0.00028 0.00397 0.00418 -1.07107 Item Value Threshold Converged? Maximum Force 0.021546 0.002500 NO RMS Force 0.003445 0.001667 NO Maximum Displacement 1.082630 0.010000 NO RMS Displacement 0.184460 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111427 1.195257 -1.283667 2 6 0 0.929406 -0.115420 -1.288741 3 8 0 -0.789591 1.072877 -0.191371 4 6 0 0.989879 2.461821 -1.180279 5 8 0 2.096236 -0.031904 -2.114831 6 6 0 0.209588 -1.363085 -1.800276 7 6 0 -1.914754 1.903667 -0.182386 8 6 0 2.271514 2.364716 -2.016302 9 8 0 0.238289 3.622083 -1.540933 10 6 0 2.978507 1.022884 -1.788253 11 8 0 -0.825316 -1.704569 -0.888964 12 8 0 -3.014707 0.998297 -0.077155 13 6 0 -1.893328 2.906950 1.000404 14 8 0 3.095754 3.477536 -1.690198 15 8 0 3.420435 0.979941 -0.451400 16 6 0 -1.439980 -2.950015 -1.117142 17 6 0 -4.286291 1.506452 0.320667 18 6 0 -2.796671 2.440279 2.137831 19 8 0 -0.575407 3.080965 1.486639 20 6 0 4.151203 -0.174904 -0.050674 21 8 0 -1.778947 -3.494727 0.131951 22 6 0 -2.711642 -2.858367 -1.972219 23 6 0 -4.231105 2.271322 1.663770 24 6 0 -4.939911 2.338275 -0.785019 25 8 0 -2.713527 3.408179 3.182538 26 6 0 3.995452 -0.260924 1.478477 27 6 0 5.629481 -0.094277 -0.478855 28 6 0 -2.702905 -2.736315 0.917582 29 6 0 -3.806773 -2.068627 -1.248418 30 8 0 -2.430368 -2.282160 -3.240992 31 8 0 -4.932449 1.606011 2.724916 32 8 0 -5.051423 1.530664 -1.951551 33 8 0 4.848836 -1.270007 2.040032 34 6 0 2.577555 -0.579397 1.924846 35 6 0 6.477207 -1.140813 0.248889 36 8 0 5.771435 -0.214808 -1.896651 37 6 0 -4.035096 -2.597760 0.172294 38 6 0 -2.860100 -3.446537 2.248907 39 8 0 -5.027432 -2.116710 -2.007296 40 6 0 6.221385 -1.101601 1.761883 41 8 0 2.079802 -1.690819 1.178424 42 8 0 7.843474 -0.913603 -0.076671 43 8 0 -4.893188 -1.733051 0.906840 44 8 0 -1.627554 -3.358850 2.967118 45 8 0 6.734841 0.105871 2.282655 46 1 0 -0.454980 1.259929 -2.228368 47 1 0 1.228397 -0.330113 -0.259056 48 1 0 1.273298 2.600378 -0.136527 49 1 0 0.955893 -2.170051 -1.839488 50 1 0 -0.172703 -1.198017 -2.813851 51 1 0 -1.987209 2.432698 -1.142200 52 1 0 2.007915 2.398103 -3.086891 53 1 0 -0.000142 3.516756 -2.476912 54 1 0 3.821675 0.910646 -2.476959 55 1 0 -2.279853 3.876117 0.640837 56 1 0 3.902638 3.400080 -2.223241 57 1 0 -0.731666 -3.667212 -1.553999 58 1 0 -4.890873 0.603398 0.455616 59 1 0 -2.423709 1.472684 2.501234 60 1 0 -0.646147 3.743304 2.192230 61 1 0 3.704740 -1.076126 -0.490885 62 1 0 -3.074526 -3.892583 -2.117293 63 1 0 -4.663771 3.278685 1.546605 64 1 0 -4.341620 3.241078 -0.991782 65 1 0 -5.933863 2.669025 -0.441630 66 1 0 -3.253750 3.061796 3.910042 67 1 0 4.262872 0.712396 1.911563 68 1 0 6.017005 0.897757 -0.231872 69 1 0 -2.292104 -1.735080 1.104838 70 1 0 -3.524260 -1.014349 -1.202065 71 1 0 -3.296074 -2.150128 -3.661311 72 1 0 -5.867307 1.553328 2.473760 73 1 0 -5.515324 2.052793 -2.622578 74 1 0 2.587760 -0.802184 3.001563 75 1 0 1.949293 0.308902 1.773518 76 1 0 6.172215 -2.144036 -0.092901 77 1 0 5.435710 -1.091838 -2.145545 78 1 0 -4.502906 -3.597829 0.095730 79 1 0 -3.137478 -4.498855 2.076230 80 1 0 -3.671039 -2.959082 2.806803 81 1 0 -5.276098 -3.055866 -2.073004 82 1 0 6.713119 -1.956795 2.248578 83 1 0 1.172107 -1.858861 1.475151 84 1 0 8.366898 -1.573200 0.404649 85 1 0 -5.687222 -1.621267 0.360267 86 1 0 -1.768584 -3.806888 3.813980 87 1 0 6.523855 0.099258 3.230457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1031091 0.0445603 0.0406276 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6890.1470026392 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.28849891 A.U. after 12 cycles Convg = 0.3564D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014945274 RMS 0.002129708 Step number 5 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.49D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00215 0.00230 0.00251 0.00264 0.00308 Eigenvalues --- 0.00430 0.00445 0.00461 0.00475 0.00495 Eigenvalues --- 0.00531 0.00626 0.00996 0.01093 0.01112 Eigenvalues --- 0.01149 0.01210 0.01232 0.01257 0.01311 Eigenvalues --- 0.01315 0.01321 0.01329 0.01330 0.01334 Eigenvalues --- 0.01335 0.01338 0.01343 0.01347 0.01349 Eigenvalues --- 0.01376 0.01399 0.01403 0.01595 0.01987 Eigenvalues --- 0.02645 0.02722 0.02741 0.02815 0.02961 Eigenvalues --- 0.03003 0.03044 0.03182 0.03355 0.04004 Eigenvalues --- 0.04173 0.04276 0.04331 0.04340 0.04363 Eigenvalues --- 0.04400 0.04448 0.04526 0.04577 0.04604 Eigenvalues --- 0.04607 0.04688 0.04738 0.04760 0.04815 Eigenvalues --- 0.04931 0.05053 0.05082 0.05126 0.05157 Eigenvalues --- 0.05180 0.05185 0.05194 0.05259 0.05280 Eigenvalues --- 0.05350 0.05470 0.05576 0.05619 0.05718 Eigenvalues --- 0.05803 0.05862 0.05946 0.05954 0.06069 Eigenvalues --- 0.06173 0.06524 0.06553 0.06611 0.06643 Eigenvalues --- 0.06847 0.06910 0.06971 0.06986 0.07067 Eigenvalues --- 0.07120 0.07163 0.07225 0.07259 0.07307 Eigenvalues --- 0.07476 0.07651 0.07817 0.07967 0.08242 Eigenvalues --- 0.08959 0.09053 0.09405 0.09765 0.10670 Eigenvalues --- 0.10762 0.10806 0.10964 0.11033 0.11101 Eigenvalues --- 0.11135 0.11251 0.11444 0.12164 0.12690 Eigenvalues --- 0.13610 0.13655 0.13686 0.13735 0.13806 Eigenvalues --- 0.14480 0.15212 0.15412 0.15826 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16050 0.16102 0.16331 0.16705 0.16838 Eigenvalues --- 0.17099 0.17280 0.17374 0.17691 0.17865 Eigenvalues --- 0.18384 0.18561 0.18870 0.19123 0.19364 Eigenvalues --- 0.19441 0.19573 0.19776 0.19850 0.19945 Eigenvalues --- 0.20620 0.21102 0.21471 0.22008 0.22174 Eigenvalues --- 0.22344 0.24604 0.24953 0.25295 0.25576 Eigenvalues --- 0.25595 0.26047 0.26168 0.26287 0.26434 Eigenvalues --- 0.26465 0.26684 0.26909 0.26929 0.26986 Eigenvalues --- 0.27260 0.27385 0.27471 0.27523 0.27715 Eigenvalues --- 0.27946 0.28017 0.30497 0.32490 0.34166 Eigenvalues --- 0.34197 0.34236 0.34285 0.34287 0.34291 Eigenvalues --- 0.34295 0.34310 0.34318 0.34341 0.34355 Eigenvalues --- 0.34371 0.34384 0.34399 0.34408 0.34410 Eigenvalues --- 0.34474 0.34509 0.34521 0.34536 0.34575 Eigenvalues --- 0.34608 0.34614 0.34642 0.34680 0.34752 Eigenvalues --- 0.34871 0.35151 0.36966 0.37562 0.37651 Eigenvalues --- 0.37780 0.37894 0.37977 0.38120 0.38719 Eigenvalues --- 0.38817 0.39042 0.39105 0.39247 0.39407 Eigenvalues --- 0.41135 0.41223 0.41331 0.41339 0.41411 Eigenvalues --- 0.41418 0.41449 0.41493 0.41558 0.41649 Eigenvalues --- 0.41680 0.41812 0.42108 0.42269 0.47115 Eigenvalues --- 0.51079 0.51123 0.51186 0.51199 0.51212 Eigenvalues --- 0.51219 0.51291 0.51336 0.51348 0.51360 Eigenvalues --- 0.51374 0.51396 0.51472 0.53214 0.97970 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.11714 -0.32218 0.67413 -0.14042 -0.32867 Cosine: 0.823 > 0.670 Length: 1.005 GDIIS step was calculated using 5 of the last 5 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.11172691 RMS(Int)= 0.00309021 Iteration 2 RMS(Cart)= 0.00662439 RMS(Int)= 0.00013560 Iteration 3 RMS(Cart)= 0.00002175 RMS(Int)= 0.00013527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013527 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91960 0.00034 -0.00161 -0.00560 -0.00719 2.91242 R2 2.68575 0.00103 -0.00359 0.00202 -0.00157 2.68418 R3 2.91934 0.00046 -0.00155 0.00068 -0.00085 2.91849 R4 2.08510 0.00114 0.00108 0.00106 0.00214 2.08723 R5 2.70627 0.00184 -0.00175 0.00329 0.00153 2.70780 R6 2.88855 0.00180 -0.00189 -0.00131 -0.00320 2.88534 R7 2.06641 -0.00304 0.00096 -0.00407 -0.00311 2.06330 R8 2.64311 -0.00294 -0.00536 -0.00238 -0.00774 2.63536 R9 2.89748 -0.00260 -0.00256 -0.00133 -0.00389 2.89359 R10 2.69984 0.00052 0.00011 0.00081 0.00093 2.70077 R11 2.06053 -0.00002 -0.00036 -0.00026 -0.00062 2.05991 R12 2.67089 -0.00069 -0.00328 0.00185 -0.00145 2.66945 R13 2.68456 -0.00061 -0.00292 0.00173 -0.00119 2.68337 R14 2.07844 0.00012 0.00053 0.00010 0.00062 2.07907 R15 2.07072 0.00066 0.00075 -0.00037 0.00038 2.07110 R16 2.69951 -0.00005 -0.00251 0.00323 0.00067 2.70017 R17 2.93123 0.00238 -0.00144 0.00252 0.00114 2.93237 R18 2.07557 -0.00139 0.00061 -0.00146 -0.00085 2.07472 R19 2.89835 -0.00044 -0.00235 0.00316 0.00079 2.89914 R20 2.68852 -0.00261 -0.00040 -0.00245 -0.00285 2.68567 R21 2.08450 0.00129 0.00100 0.00135 0.00235 2.08685 R22 1.83605 0.00022 -0.00113 0.00063 -0.00050 1.83555 R23 2.66198 0.00505 -0.00511 0.00821 0.00310 2.66508 R24 2.06823 -0.00020 0.00041 -0.00035 0.00006 2.06829 R25 2.65976 0.00090 -0.00516 0.00126 -0.00390 2.65586 R26 2.69471 0.00044 -0.00235 0.00042 -0.00185 2.69286 R27 2.88303 -0.00157 -0.00310 -0.00049 -0.00345 2.87958 R28 2.67489 0.00018 -0.00095 0.00088 -0.00007 2.67483 R29 2.08554 -0.00008 0.00120 -0.00038 0.00082 2.08635 R30 1.83332 0.00032 -0.00141 0.00106 -0.00034 1.83298 R31 2.69130 0.00655 -0.00334 0.00946 0.00612 2.69742 R32 2.65360 0.00271 -0.00494 0.00438 -0.00056 2.65303 R33 2.90101 -0.00060 -0.00270 0.00319 0.00053 2.90154 R34 2.07606 -0.00004 0.00051 0.00034 0.00086 2.07691 R35 2.92267 0.00132 -0.00289 0.00415 0.00117 2.92384 R36 2.89177 -0.00022 -0.00284 0.00154 -0.00130 2.89047 R37 2.06943 -0.00201 0.00022 -0.00175 -0.00153 2.06790 R38 2.87268 -0.00148 -0.00440 0.00068 -0.00385 2.86883 R39 2.69586 0.00011 -0.00041 0.00100 0.00059 2.69645 R40 2.07647 -0.00000 0.00054 -0.00007 0.00047 2.07693 R41 1.83367 0.00098 -0.00141 0.00157 0.00016 1.83384 R42 2.90917 0.00393 -0.00356 0.00734 0.00375 2.91292 R43 2.91235 0.00031 -0.00253 0.00159 -0.00097 2.91139 R44 2.07467 -0.00040 0.00046 -0.00059 -0.00013 2.07455 R45 2.70310 0.00259 -0.00164 0.00239 0.00067 2.70377 R46 2.89498 -0.00374 -0.00225 -0.00269 -0.00487 2.89011 R47 2.68641 -0.00135 -0.00052 -0.00071 -0.00122 2.68519 R48 2.08927 0.00081 0.00150 0.00049 0.00199 2.09126 R49 2.71263 -0.00171 0.00106 -0.00201 -0.00096 2.71167 R50 2.08360 0.00033 0.00106 -0.00018 0.00088 2.08448 R51 2.68944 -0.00219 0.00023 -0.00131 -0.00108 2.68836 R52 2.08364 0.00044 0.00149 -0.00043 0.00107 2.08470 R53 2.08320 0.00073 0.00131 -0.00001 0.00130 2.08450 R54 1.83321 0.00047 -0.00138 0.00121 -0.00017 1.83304 R55 2.71349 0.00093 -0.00094 0.00247 0.00154 2.71503 R56 2.87282 0.00251 -0.00430 0.00556 0.00126 2.87408 R57 2.07563 0.00016 0.00038 0.00010 0.00048 2.07610 R58 2.89288 -0.00007 -0.00278 -0.00046 -0.00325 2.88962 R59 2.70226 -0.00120 0.00045 -0.00129 -0.00084 2.70142 R60 2.06604 0.00010 -0.00002 0.00007 0.00004 2.06608 R61 2.89652 0.00209 -0.00358 0.00195 -0.00168 2.89483 R62 2.86688 -0.00090 -0.00421 0.00137 -0.00284 2.86404 R63 2.07551 -0.00069 0.00060 -0.00060 0.00001 2.07552 R64 2.89723 -0.00157 -0.00263 -0.00266 -0.00529 2.89194 R65 2.71767 0.00147 0.00145 0.00067 0.00213 2.71980 R66 2.06445 -0.00009 -0.00014 0.00044 0.00030 2.06475 R67 1.83561 0.00066 -0.00146 0.00147 0.00001 1.83562 R68 1.83198 -0.00007 -0.00139 0.00078 -0.00061 1.83137 R69 1.83030 0.00036 -0.00173 0.00138 -0.00035 1.82996 R70 2.66553 -0.00173 -0.00335 -0.00042 -0.00373 2.66180 R71 2.69917 -0.00127 0.00045 -0.00199 -0.00153 2.69764 R72 2.07789 -0.00014 0.00096 -0.00064 0.00032 2.07821 R73 2.07585 0.00021 0.00123 -0.00074 0.00048 2.07633 R74 2.90067 -0.00037 -0.00173 0.00054 -0.00115 2.89952 R75 2.68866 -0.00294 -0.00030 -0.00278 -0.00308 2.68558 R76 2.08410 0.00105 0.00104 0.00096 0.00201 2.08611 R77 1.83590 0.00039 -0.00129 0.00097 -0.00032 1.83558 R78 2.68820 0.00062 -0.00061 0.00155 0.00094 2.68914 R79 2.09141 0.00049 0.00165 0.00001 0.00166 2.09307 R80 2.70084 -0.00180 0.00098 -0.00316 -0.00218 2.69867 R81 2.08224 0.00005 0.00129 -0.00065 0.00064 2.08288 R82 2.07568 0.00036 0.00089 -0.00015 0.00073 2.07641 R83 1.84010 -0.00007 -0.00098 0.00037 -0.00061 1.83949 R84 2.66768 -0.00108 -0.00208 0.00004 -0.00203 2.66565 R85 2.07872 0.00063 0.00101 0.00053 0.00154 2.08027 R86 1.83235 0.00199 -0.00166 0.00249 0.00083 1.83318 R87 1.83285 0.00024 -0.00142 0.00102 -0.00040 1.83245 R88 1.83384 0.00165 -0.00150 0.00188 0.00038 1.83422 R89 1.83002 0.00033 -0.00183 0.00141 -0.00042 1.82959 R90 1.83497 0.00038 -0.00128 0.00113 -0.00015 1.83482 A1 1.83913 0.00473 -0.00243 -0.00482 -0.00729 1.83184 A2 1.97652 0.00068 0.00251 0.00345 0.00594 1.98247 A3 1.89515 0.00085 0.00126 0.00658 0.00777 1.90292 A4 1.96022 -0.00846 0.00086 -0.01207 -0.01122 1.94900 A5 1.91520 0.00276 -0.00058 0.00028 -0.00024 1.91496 A6 1.87669 -0.00019 -0.00156 0.00687 0.00519 1.88188 A7 1.96470 -0.00047 -0.00004 -0.00160 -0.00163 1.96307 A8 2.03111 0.01007 0.00204 -0.01350 -0.01150 2.01961 A9 1.88413 -0.00311 -0.00152 -0.00144 -0.00294 1.88119 A10 1.81136 -0.00738 -0.00267 0.00502 0.00230 1.81366 A11 1.90906 0.00094 0.00168 0.00456 0.00622 1.91528 A12 1.85837 -0.00024 0.00065 0.00847 0.00911 1.86748 A13 2.05306 0.00055 -0.00701 0.00432 -0.00268 2.05038 A14 1.96806 -0.00116 -0.00189 -0.00369 -0.00552 1.96254 A15 1.92814 -0.00021 -0.00013 0.00153 0.00141 1.92955 A16 1.89235 0.00056 0.00031 -0.00157 -0.00126 1.89109 A17 1.93213 0.00130 0.00157 0.01177 0.01331 1.94543 A18 1.88885 0.00100 0.00125 0.00363 0.00489 1.89374 A19 1.84957 -0.00149 -0.00108 -0.01251 -0.01364 1.83594 A20 2.00296 -0.00083 -0.00199 -0.00101 -0.00299 1.99997 A21 1.90137 0.01495 -0.00239 -0.01020 -0.01259 1.88878 A22 1.86635 -0.00774 -0.00106 -0.00059 -0.00172 1.86463 A23 1.92931 0.00184 0.00256 0.00797 0.01054 1.93985 A24 1.91858 -0.00388 0.00041 0.00366 0.00395 1.92254 A25 1.95565 -0.00677 0.00023 -0.00348 -0.00316 1.95249 A26 1.89049 0.00135 0.00030 0.00293 0.00319 1.89368 A27 1.81671 0.00477 0.00387 0.00645 0.01055 1.82726 A28 1.95841 -0.00651 -0.00359 -0.00739 -0.01079 1.94762 A29 1.91087 0.00228 -0.00090 -0.00182 -0.00305 1.90781 A30 1.94378 -0.00054 -0.00126 -0.00223 -0.00416 1.93962 A31 1.89531 0.00191 0.00017 0.01521 0.01560 1.91091 A32 1.93449 -0.00131 0.00193 -0.00855 -0.00657 1.92791 A33 1.93868 0.00122 0.00063 -0.00295 -0.00230 1.93638 A34 1.88572 -0.00144 -0.00311 -0.00155 -0.00464 1.88108 A35 1.90449 -0.00037 0.00043 -0.00410 -0.00369 1.90079 A36 1.96403 0.00033 0.00254 0.00294 0.00549 1.96952 A37 1.85557 -0.00099 -0.00249 -0.00502 -0.00759 1.84799 A38 1.91478 0.00127 0.00204 0.01071 0.01278 1.92756 A39 1.85901 0.00176 0.00080 0.00457 0.00537 1.86438 A40 1.90796 0.00050 0.00207 -0.00304 -0.00102 1.90694 A41 1.97400 0.00214 -0.00008 0.00969 0.00966 1.98366 A42 1.83275 -0.00078 -0.00258 -0.00394 -0.00659 1.82616 A43 1.88851 -0.00175 -0.00291 0.00024 -0.00263 1.88588 A44 1.92973 0.00065 0.00318 0.00208 0.00526 1.93500 A45 1.93090 -0.00068 0.00056 -0.00508 -0.00448 1.92642 A46 2.01180 -0.01253 -0.00645 0.02237 0.01592 2.02772 A47 2.07296 -0.00239 -0.00141 -0.00457 -0.00662 2.06634 A48 1.94172 0.00081 0.00007 -0.00977 -0.01029 1.93143 A49 1.93298 -0.00305 -0.00281 -0.00808 -0.01053 1.92245 A50 1.89097 0.00025 0.00013 -0.00108 -0.00089 1.89008 A51 1.91007 0.00201 0.00065 0.00596 0.00660 1.91666 A52 1.87984 -0.00095 -0.00068 0.00275 0.00210 1.88194 A53 1.90715 0.00097 0.00284 0.01084 0.01355 1.92071 A54 1.86864 0.00183 0.00164 0.00525 0.00689 1.87552 A55 2.04062 0.00716 -0.00635 0.01348 0.00713 2.04775 A56 1.88017 0.00204 -0.00001 -0.00262 -0.00272 1.87744 A57 1.98147 0.00371 -0.00101 -0.00853 -0.00967 1.97180 A58 1.93967 -0.00411 -0.00021 -0.00051 -0.00073 1.93894 A59 1.89512 -0.00119 -0.00142 -0.00096 -0.00264 1.89247 A60 1.82980 0.00141 0.00115 0.01491 0.01612 1.84592 A61 1.93004 -0.00185 0.00175 -0.00046 0.00140 1.93144 A62 1.96783 0.00120 0.00147 -0.00478 -0.00398 1.96386 A63 1.95305 0.00023 0.00045 -0.00101 -0.00013 1.95292 A64 1.80577 -0.00107 -0.00116 -0.00009 -0.00125 1.80452 A65 1.95399 -0.00133 -0.00290 0.00119 -0.00166 1.95234 A66 1.89706 -0.00101 0.00010 0.00117 0.00158 1.89863 A67 1.87705 0.00203 0.00227 0.00398 0.00613 1.88318 A68 1.93930 -0.00099 0.00006 -0.00658 -0.00738 1.93192 A69 1.87961 -0.00187 -0.00313 -0.00729 -0.01016 1.86945 A70 1.89120 0.00135 0.00075 0.00268 0.00371 1.89491 A71 1.93775 0.00096 0.00075 0.00249 0.00349 1.94124 A72 1.90238 -0.00036 -0.00047 -0.00286 -0.00330 1.89909 A73 1.91290 0.00095 0.00213 0.01186 0.01387 1.92677 A74 1.83985 -0.00061 -0.00054 -0.00047 -0.00101 1.83884 A75 1.84719 0.00177 -0.00138 0.00286 0.00150 1.84869 A76 1.95151 -0.00313 0.00036 -0.00728 -0.00689 1.94463 A77 1.92214 0.00100 -0.00081 0.00168 0.00083 1.92297 A78 1.95621 -0.00039 0.00124 -0.00755 -0.00651 1.94969 A79 1.88733 0.00046 -0.00002 0.00608 0.00609 1.89342 A80 1.89823 0.00043 0.00056 0.00459 0.00522 1.90345 A81 2.02507 -0.00199 -0.00071 -0.01756 -0.01861 2.00646 A82 1.93882 0.00266 0.00070 -0.00615 -0.00561 1.93321 A83 1.93630 -0.00307 -0.00247 -0.00382 -0.00619 1.93011 A84 1.86412 -0.00115 -0.00087 -0.00488 -0.00570 1.85842 A85 1.93282 0.00121 0.00101 0.00220 0.00316 1.93598 A86 1.88556 -0.00159 -0.00079 0.00083 -0.00001 1.88555 A87 1.90391 0.00189 0.00250 0.01210 0.01454 1.91845 A88 1.93848 -0.00066 -0.00208 -0.00981 -0.01297 1.92551 A89 1.97721 0.00143 0.00125 0.00316 0.00447 1.98168 A90 1.92362 -0.00011 0.00036 0.00206 0.00254 1.92616 A91 1.85669 -0.00163 -0.00114 -0.00736 -0.00795 1.84874 A92 1.87745 0.00008 -0.00022 -0.00058 -0.00062 1.87684 A93 1.88629 0.00084 0.00200 0.01261 0.01436 1.90065 A94 1.89362 -0.00239 -0.00368 -0.00112 -0.00477 1.88885 A95 1.92709 0.00039 -0.00046 -0.00080 -0.00123 1.92586 A96 1.89984 -0.00097 -0.00143 -0.00472 -0.00611 1.89373 A97 1.93205 0.00156 0.00254 0.00585 0.00832 1.94036 A98 1.93364 0.00207 0.00358 0.00546 0.00894 1.94258 A99 1.87758 -0.00065 -0.00038 -0.00481 -0.00535 1.87223 A100 1.84884 0.00096 0.00020 0.00358 0.00379 1.85262 A101 1.94722 -0.00026 -0.00058 -0.00386 -0.00450 1.94272 A102 1.97983 0.00492 -0.00299 0.00899 0.00608 1.98591 A103 1.89390 -0.00300 0.00012 -0.00943 -0.00932 1.88458 A104 1.86739 -0.00362 0.00197 -0.00524 -0.00330 1.86409 A105 1.90058 0.00147 0.00086 0.00629 0.00712 1.90770 A106 1.87229 0.00051 0.00090 0.00379 0.00464 1.87692 A107 1.94263 -0.00062 -0.00243 -0.00259 -0.00515 1.93748 A108 1.94580 0.00003 -0.00013 0.00417 0.00415 1.94995 A109 1.90149 0.00059 0.00056 0.00001 0.00056 1.90205 A110 1.93772 0.00046 0.00300 0.00383 0.00690 1.94462 A111 1.89298 0.00024 0.00022 -0.00131 -0.00109 1.89189 A112 1.83929 -0.00068 -0.00117 -0.00441 -0.00561 1.83368 A113 1.92014 -0.00121 0.00043 -0.01156 -0.01142 1.90871 A114 1.87622 -0.00162 -0.00097 0.00020 -0.00065 1.87557 A115 1.91281 0.00210 0.00076 0.00542 0.00621 1.91902 A116 1.95947 0.00140 -0.00127 0.00411 0.00296 1.96243 A117 1.90242 -0.00027 0.00006 -0.00162 -0.00154 1.90088 A118 1.89221 -0.00035 0.00103 0.00384 0.00481 1.89702 A119 1.94589 -0.00022 -0.00059 -0.00339 -0.00409 1.94180 A120 1.91794 0.00022 0.00044 0.00492 0.00542 1.92336 A121 1.90994 0.00052 0.00048 0.00133 0.00183 1.91176 A122 1.92948 0.00009 0.00067 0.00342 0.00414 1.93362 A123 1.90950 0.00000 -0.00017 -0.00047 -0.00062 1.90887 A124 1.84851 -0.00061 -0.00085 -0.00594 -0.00680 1.84171 A125 1.83895 0.00065 -0.00086 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-0.02809 1.12399 D213 -0.92593 -0.00003 0.00096 -0.03974 -0.03880 -0.96473 D214 1.19222 -0.00094 0.00107 -0.03905 -0.03797 1.15426 D215 -0.94468 -0.00058 0.00139 -0.03633 -0.03497 -0.97965 D216 -3.02269 -0.00030 0.00043 -0.04607 -0.04568 -3.06837 D217 1.17787 0.00115 0.00341 0.05891 0.06239 1.24025 D218 -0.93877 0.00107 0.00257 0.05750 0.06016 -0.87861 D219 -3.00247 0.00154 0.00427 0.06193 0.06630 -2.93617 D220 -2.99127 -0.00057 0.00248 0.04719 0.04957 -2.94169 D221 1.17528 -0.00065 0.00164 0.04579 0.04734 1.22263 D222 -0.88842 -0.00019 0.00334 0.05022 0.05349 -0.83493 D223 -0.88859 -0.00026 0.00247 0.05032 0.05277 -0.83582 D224 -3.00522 -0.00034 0.00163 0.04891 0.05054 -2.95469 D225 1.21426 0.00012 0.00333 0.05334 0.05668 1.27094 D226 0.86133 0.00048 -0.00115 0.02381 0.02259 0.88392 D227 2.97922 0.00149 -0.00302 0.02130 0.01824 2.99746 D228 -1.21246 0.00079 -0.00063 0.03237 0.03172 -1.18074 D229 3.00030 0.00067 -0.00053 0.03017 0.02960 3.02991 D230 -1.16499 0.00167 -0.00240 0.02766 0.02525 -1.13974 D231 0.92651 0.00097 -0.00001 0.03873 0.03873 0.96524 D232 -1.25371 -0.00003 -0.00126 0.02465 0.02336 -1.23035 D233 0.86418 0.00098 -0.00314 0.02215 0.01901 0.88319 D234 2.95568 0.00028 -0.00075 0.03322 0.03250 2.98818 D235 1.05662 0.00000 0.00001 0.00482 0.00482 1.06144 D236 -1.09860 0.00007 0.00001 0.00339 0.00341 -1.09519 D237 3.11785 0.00038 0.00034 0.00560 0.00593 3.12378 D238 -1.05947 0.00072 0.00022 -0.00226 -0.00204 -1.06151 D239 1.07325 -0.00126 -0.00272 -0.00844 -0.01114 1.06211 D240 -3.12800 0.00025 -0.00012 0.00003 -0.00010 -3.12810 D241 -3.12556 -0.00094 0.00196 0.00985 0.01179 -3.11377 D242 1.06221 0.00175 0.00343 0.02084 0.02443 1.08665 D243 -1.02673 -0.00008 -0.00145 0.01464 0.01306 -1.01367 D244 0.97452 0.00023 0.00065 0.01058 0.01126 0.98578 D245 -1.19436 0.00027 0.00082 0.01324 0.01408 -1.18027 D246 2.98692 -0.00036 -0.00086 0.00350 0.00265 2.98956 D247 3.09495 -0.00061 -0.00125 0.00556 0.00432 3.09927 D248 0.92608 -0.00057 -0.00109 0.00822 0.00714 0.93322 D249 -1.17584 -0.00119 -0.00277 -0.00152 -0.00429 -1.18013 D250 -1.08810 0.00074 0.00151 0.01975 0.02125 -1.06685 D251 3.02621 0.00078 0.00168 0.02241 0.02407 3.05028 D252 0.92430 0.00016 -0.00000 0.01267 0.01264 0.93693 D253 3.12341 0.00005 0.00005 -0.00780 -0.00776 3.11564 D254 0.97592 -0.00005 -0.00002 -0.00013 -0.00001 0.97592 D255 -1.08902 -0.00047 -0.00048 -0.00688 -0.00748 -1.09650 D256 3.06195 -0.00055 -0.00280 -0.04785 -0.05073 3.01122 D257 0.92904 -0.00066 -0.00160 -0.03948 -0.04095 0.88809 D258 -1.15027 -0.00085 -0.00282 -0.04529 -0.04816 -1.19843 D259 3.12464 0.00011 -0.00056 -0.00047 -0.00105 3.12359 D260 -1.05419 -0.00144 -0.00204 -0.00483 -0.00710 -1.06129 D261 1.04801 0.00138 0.00222 0.00224 0.00472 1.05273 D262 0.95869 -0.00015 -0.00012 0.00480 0.00474 0.96342 D263 3.10852 0.00034 -0.00017 0.00019 0.00003 3.10854 D264 -1.07107 0.00016 0.00033 0.00513 0.00539 -1.06567 Item Value Threshold Converged? Maximum Force 0.014945 0.002500 NO RMS Force 0.002130 0.001667 NO Maximum Displacement 0.547623 0.010000 NO RMS Displacement 0.112239 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067273 1.144813 -1.312386 2 6 0 0.877854 -0.165981 -1.317806 3 8 0 -0.822105 1.021305 -0.211788 4 6 0 0.942520 2.412182 -1.198878 5 8 0 2.051155 -0.081110 -2.135962 6 6 0 0.146139 -1.395195 -1.851587 7 6 0 -1.911938 1.890137 -0.164524 8 6 0 2.223791 2.314323 -2.031591 9 8 0 0.186092 3.576420 -1.537903 10 6 0 2.929183 0.972295 -1.797026 11 8 0 -0.871632 -1.743335 -0.924611 12 8 0 -3.055658 1.034819 -0.119698 13 6 0 -1.853574 2.812017 1.082326 14 8 0 3.039879 3.431099 -1.705074 15 8 0 3.365283 0.936238 -0.456330 16 6 0 -1.467230 -3.003871 -1.102133 17 6 0 -4.311714 1.601449 0.243448 18 6 0 -2.839970 2.342636 2.144725 19 8 0 -0.543116 2.826395 1.617124 20 6 0 4.154230 -0.183134 -0.053751 21 8 0 -1.775276 -3.510070 0.170611 22 6 0 -2.760819 -2.944695 -1.927163 23 6 0 -4.256784 2.344515 1.599454 24 6 0 -4.881379 2.485070 -0.867536 25 8 0 -2.713017 3.228462 3.256138 26 6 0 4.043329 -0.248080 1.482333 27 6 0 5.617113 -0.034950 -0.513736 28 6 0 -2.662420 -2.697508 0.945099 29 6 0 -3.829190 -2.124818 -1.202325 30 8 0 -2.504841 -2.414432 -3.220364 31 8 0 -5.070801 1.742466 2.616317 32 8 0 -4.993181 1.698953 -2.047942 33 8 0 4.952330 -1.216023 2.030975 34 6 0 2.654821 -0.616139 1.982036 35 6 0 6.519016 -1.048262 0.191946 36 8 0 5.737093 -0.130207 -1.935035 37 6 0 -4.018019 -2.608584 0.237217 38 6 0 -2.768336 -3.323882 2.321117 39 8 0 -5.072096 -2.177504 -1.926108 40 6 0 6.306338 -0.996745 1.710621 41 8 0 2.242700 -1.843767 1.381261 42 8 0 7.862276 -0.777813 -0.185116 43 8 0 -4.869056 -1.731200 0.965882 44 8 0 -1.530654 -3.124178 3.004972 45 8 0 6.784325 0.241744 2.187551 46 1 0 -0.509633 1.215364 -2.251619 47 1 0 1.162306 -0.386446 -0.286968 48 1 0 1.219047 2.545760 -0.152974 49 1 0 0.889227 -2.203631 -1.919983 50 1 0 -0.259476 -1.210065 -2.852775 51 1 0 -1.938594 2.489446 -1.084029 52 1 0 1.956523 2.332058 -3.102928 53 1 0 -0.037821 3.501626 -2.480108 54 1 0 3.778399 0.854082 -2.477299 55 1 0 -2.147855 3.830569 0.774302 56 1 0 3.855488 3.357423 -2.224880 57 1 0 -0.757898 -3.717832 -1.543754 58 1 0 -4.963384 0.728392 0.346221 59 1 0 -2.575161 1.317555 2.439737 60 1 0 -0.584000 3.422854 2.381512 61 1 0 3.738922 -1.109210 -0.472168 62 1 0 -3.126842 -3.985594 -2.012151 63 1 0 -4.562890 3.396700 1.473186 64 1 0 -4.231293 3.361010 -1.032214 65 1 0 -5.865443 2.863846 -0.543637 66 1 0 -3.313945 2.892065 3.939242 67 1 0 4.286413 0.745904 1.882193 68 1 0 5.967722 0.970505 -0.265764 69 1 0 -2.248496 -1.685589 1.049922 70 1 0 -3.539214 -1.071404 -1.195534 71 1 0 -3.378881 -2.251163 -3.611459 72 1 0 -5.995895 1.796491 2.332640 73 1 0 -5.396618 2.250427 -2.734134 74 1 0 2.696881 -0.711229 3.076849 75 1 0 1.963954 0.202819 1.738604 76 1 0 6.222889 -2.063143 -0.125804 77 1 0 5.438633 -1.017663 -2.193597 78 1 0 -4.463035 -3.622295 0.203421 79 1 0 -2.997549 -4.396909 2.216469 80 1 0 -3.599771 -2.839456 2.851575 81 1 0 -5.339424 -3.112971 -1.957356 82 1 0 6.838948 -1.828915 2.196055 83 1 0 1.346784 -2.047516 1.692494 84 1 0 8.431693 -1.407614 0.283300 85 1 0 -5.661728 -1.616036 0.417683 86 1 0 -1.625861 -3.516390 3.885016 87 1 0 6.607864 0.254540 3.142242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1036644 0.0442227 0.0406046 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6882.2848433702 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.29215612 A.U. after 12 cycles Convg = 0.3278D-08 -V/T = 2.0085 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007759174 RMS 0.001395608 Step number 6 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.16D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00186 0.00230 0.00241 0.00295 0.00315 Eigenvalues --- 0.00417 0.00452 0.00468 0.00482 0.00513 Eigenvalues --- 0.00543 0.00603 0.01011 0.01111 0.01155 Eigenvalues --- 0.01209 0.01224 0.01239 0.01283 0.01313 Eigenvalues --- 0.01321 0.01330 0.01330 0.01334 0.01335 Eigenvalues --- 0.01338 0.01343 0.01345 0.01347 0.01376 Eigenvalues --- 0.01394 0.01401 0.01454 0.01958 0.02182 Eigenvalues --- 0.02631 0.02737 0.02775 0.02873 0.03010 Eigenvalues --- 0.03036 0.03174 0.03201 0.03382 0.04076 Eigenvalues --- 0.04179 0.04297 0.04342 0.04383 0.04426 Eigenvalues --- 0.04443 0.04553 0.04567 0.04594 0.04630 Eigenvalues --- 0.04656 0.04701 0.04771 0.04784 0.04866 Eigenvalues --- 0.04957 0.05101 0.05131 0.05157 0.05183 Eigenvalues --- 0.05219 0.05237 0.05268 0.05275 0.05293 Eigenvalues --- 0.05492 0.05553 0.05613 0.05725 0.05762 Eigenvalues --- 0.05856 0.05904 0.06003 0.06013 0.06092 Eigenvalues --- 0.06208 0.06477 0.06513 0.06588 0.06600 Eigenvalues --- 0.06776 0.06903 0.06945 0.06980 0.07085 Eigenvalues --- 0.07115 0.07189 0.07225 0.07251 0.07349 Eigenvalues --- 0.07607 0.07740 0.07989 0.08156 0.08523 Eigenvalues --- 0.08936 0.09027 0.09366 0.09650 0.10563 Eigenvalues --- 0.10662 0.10694 0.10797 0.10976 0.11018 Eigenvalues --- 0.11070 0.11170 0.11468 0.12445 0.13017 Eigenvalues --- 0.13566 0.13635 0.13671 0.13708 0.13767 Eigenvalues --- 0.14266 0.15111 0.15503 0.15930 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16040 Eigenvalues --- 0.16047 0.16126 0.16523 0.16662 0.16882 Eigenvalues --- 0.17066 0.17265 0.17543 0.17630 0.17824 Eigenvalues --- 0.18305 0.18760 0.18852 0.19111 0.19292 Eigenvalues --- 0.19447 0.19737 0.19826 0.19912 0.20473 Eigenvalues --- 0.20700 0.21235 0.21794 0.22007 0.22272 Eigenvalues --- 0.23005 0.24617 0.24956 0.25321 0.25545 Eigenvalues --- 0.25742 0.26140 0.26257 0.26372 0.26414 Eigenvalues --- 0.26661 0.26868 0.26890 0.26922 0.26972 Eigenvalues --- 0.27258 0.27463 0.27512 0.27585 0.27749 Eigenvalues --- 0.27978 0.30114 0.31227 0.32745 0.34163 Eigenvalues --- 0.34195 0.34216 0.34285 0.34290 0.34293 Eigenvalues --- 0.34296 0.34310 0.34318 0.34341 0.34355 Eigenvalues --- 0.34372 0.34384 0.34399 0.34410 0.34422 Eigenvalues --- 0.34485 0.34512 0.34525 0.34538 0.34575 Eigenvalues --- 0.34606 0.34614 0.34641 0.34711 0.34759 Eigenvalues --- 0.34903 0.35639 0.37063 0.37614 0.37689 Eigenvalues --- 0.37769 0.37883 0.38070 0.38179 0.38717 Eigenvalues --- 0.38928 0.39053 0.39230 0.39386 0.39557 Eigenvalues --- 0.41172 0.41254 0.41324 0.41385 0.41415 Eigenvalues --- 0.41429 0.41456 0.41518 0.41623 0.41665 Eigenvalues --- 0.41780 0.41840 0.42265 0.42432 0.48186 Eigenvalues --- 0.51079 0.51121 0.51189 0.51202 0.51215 Eigenvalues --- 0.51219 0.51296 0.51338 0.51349 0.51360 Eigenvalues --- 0.51374 0.51397 0.51472 0.54017 1.02966 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.92509 0.41207 -0.44365 0.48052 -0.14346 DIIS coeff's: -0.23057 Cosine: 0.700 > 0.620 Length: 1.094 GDIIS step was calculated using 6 of the last 6 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.17919595 RMS(Int)= 0.00313931 Iteration 2 RMS(Cart)= 0.01016749 RMS(Int)= 0.00017370 Iteration 3 RMS(Cart)= 0.00002402 RMS(Int)= 0.00017352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017352 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91242 0.00190 -0.00172 -0.00174 -0.00343 2.90898 R2 2.68418 0.00316 -0.00311 0.00559 0.00249 2.68667 R3 2.91849 0.00275 -0.00148 0.00655 0.00512 2.92361 R4 2.08723 0.00016 0.00098 0.00024 0.00122 2.08846 R5 2.70780 0.00023 -0.00135 0.00260 0.00125 2.70905 R6 2.88534 0.00219 -0.00175 0.00067 -0.00108 2.88426 R7 2.06330 0.00077 0.00070 -0.00255 -0.00185 2.06146 R8 2.63536 -0.00031 -0.00478 0.00081 -0.00397 2.63139 R9 2.89359 -0.00067 -0.00214 0.00035 -0.00179 2.89180 R10 2.70077 0.00032 0.00014 0.00072 0.00086 2.70163 R11 2.05991 0.00045 -0.00032 0.00019 -0.00013 2.05978 R12 2.66945 -0.00023 -0.00262 0.00117 -0.00150 2.66795 R13 2.68337 -0.00161 -0.00242 0.00173 -0.00068 2.68269 R14 2.07907 0.00001 0.00047 -0.00021 0.00026 2.07933 R15 2.07110 0.00042 0.00059 -0.00041 0.00018 2.07129 R16 2.70017 0.00001 -0.00191 0.00345 0.00149 2.70167 R17 2.93237 0.00407 -0.00141 0.00737 0.00604 2.93841 R18 2.07472 -0.00192 0.00053 -0.00279 -0.00227 2.07245 R19 2.89914 -0.00098 -0.00176 0.00138 -0.00040 2.89874 R20 2.68567 -0.00280 -0.00043 -0.00313 -0.00356 2.68212 R21 2.08685 0.00082 0.00094 0.00095 0.00188 2.08873 R22 1.83555 0.00059 -0.00096 0.00134 0.00037 1.83592 R23 2.66508 -0.00033 -0.00406 0.00753 0.00347 2.66855 R24 2.06829 -0.00089 0.00034 -0.00110 -0.00076 2.06753 R25 2.65586 0.00071 -0.00436 0.00291 -0.00145 2.65441 R26 2.69286 0.00112 -0.00194 0.00142 -0.00041 2.69244 R27 2.87958 0.00008 -0.00270 0.00174 -0.00080 2.87878 R28 2.67483 0.00004 -0.00075 0.00098 0.00022 2.67505 R29 2.08635 -0.00051 0.00105 -0.00132 -0.00026 2.08609 R30 1.83298 0.00052 -0.00116 0.00168 0.00052 1.83350 R31 2.69742 0.00156 -0.00245 0.00864 0.00619 2.70360 R32 2.65303 0.00314 -0.00439 0.00858 0.00422 2.65726 R33 2.90154 -0.00012 -0.00246 0.00584 0.00350 2.90504 R34 2.07691 -0.00036 0.00050 -0.00031 0.00019 2.07710 R35 2.92384 0.00218 -0.00232 0.00614 0.00372 2.92756 R36 2.89047 0.00032 -0.00230 0.00249 0.00018 2.89065 R37 2.06790 -0.00100 0.00021 -0.00208 -0.00187 2.06603 R38 2.86883 0.00055 -0.00377 0.00338 -0.00057 2.86826 R39 2.69645 -0.00057 -0.00026 0.00044 0.00018 2.69663 R40 2.07693 -0.00043 0.00049 -0.00069 -0.00021 2.07673 R41 1.83384 0.00133 -0.00115 0.00243 0.00128 1.83512 R42 2.91292 -0.00093 -0.00310 0.00464 0.00145 2.91437 R43 2.91139 0.00103 -0.00225 0.00231 -0.00001 2.91137 R44 2.07455 0.00008 0.00038 -0.00052 -0.00014 2.07441 R45 2.70377 0.00313 -0.00144 0.00451 0.00297 2.70674 R46 2.89011 -0.00153 -0.00219 -0.00045 -0.00253 2.88758 R47 2.68519 -0.00167 -0.00044 -0.00123 -0.00167 2.68352 R48 2.09126 0.00021 0.00135 -0.00039 0.00096 2.09221 R49 2.71167 -0.00212 0.00086 -0.00322 -0.00236 2.70931 R50 2.08448 0.00002 0.00090 -0.00065 0.00025 2.08473 R51 2.68836 -0.00298 0.00014 -0.00242 -0.00227 2.68608 R52 2.08470 -0.00015 0.00125 -0.00118 0.00008 2.08478 R53 2.08450 0.00056 0.00111 -0.00025 0.00086 2.08536 R54 1.83304 0.00063 -0.00113 0.00181 0.00068 1.83372 R55 2.71503 0.00015 -0.00075 0.00145 0.00070 2.71573 R56 2.87408 0.00133 -0.00353 0.00695 0.00343 2.87750 R57 2.07610 -0.00005 0.00034 -0.00018 0.00015 2.07626 R58 2.88962 0.00125 -0.00239 0.00344 0.00107 2.89069 R59 2.70142 -0.00103 0.00036 -0.00173 -0.00137 2.70005 R60 2.06608 0.00009 -0.00003 0.00013 0.00010 2.06618 R61 2.89483 0.00312 -0.00280 0.00363 0.00072 2.89556 R62 2.86404 0.00038 -0.00351 0.00331 -0.00021 2.86383 R63 2.07552 -0.00129 0.00054 -0.00168 -0.00114 2.07438 R64 2.89194 -0.00005 -0.00212 -0.00220 -0.00437 2.88757 R65 2.71980 0.00094 0.00126 0.00029 0.00155 2.72134 R66 2.06475 0.00015 -0.00018 0.00106 0.00088 2.06563 R67 1.83562 0.00083 -0.00119 0.00216 0.00097 1.83659 R68 1.83137 0.00032 -0.00115 0.00140 0.00025 1.83162 R69 1.82996 0.00060 -0.00142 0.00211 0.00069 1.83065 R70 2.66180 -0.00012 -0.00283 0.00210 -0.00067 2.66113 R71 2.69764 -0.00240 0.00029 -0.00311 -0.00281 2.69483 R72 2.07821 0.00022 0.00080 -0.00074 0.00006 2.07827 R73 2.07633 -0.00020 0.00100 -0.00127 -0.00027 2.07607 R74 2.89952 0.00147 -0.00127 0.00354 0.00236 2.90188 R75 2.68558 -0.00300 -0.00035 -0.00355 -0.00390 2.68169 R76 2.08611 0.00060 0.00095 0.00051 0.00146 2.08757 R77 1.83558 0.00066 -0.00108 0.00164 0.00056 1.83614 R78 2.68914 -0.00033 -0.00036 0.00077 0.00042 2.68956 R79 2.09307 0.00009 0.00144 -0.00080 0.00064 2.09371 R80 2.69867 -0.00107 0.00067 -0.00322 -0.00255 2.69612 R81 2.08288 -0.00033 0.00108 -0.00134 -0.00026 2.08262 R82 2.07641 0.00008 0.00075 -0.00052 0.00023 2.07664 R83 1.83949 0.00022 -0.00081 0.00076 -0.00005 1.83944 R84 2.66565 -0.00083 -0.00177 0.00055 -0.00122 2.66443 R85 2.08027 0.00016 0.00091 -0.00009 0.00082 2.08109 R86 1.83318 0.00121 -0.00133 0.00305 0.00172 1.83490 R87 1.83245 0.00042 -0.00117 0.00160 0.00043 1.83288 R88 1.83422 0.00142 -0.00122 0.00262 0.00141 1.83562 R89 1.82959 0.00056 -0.00150 0.00213 0.00063 1.83022 R90 1.83482 0.00042 -0.00104 0.00159 0.00055 1.83537 A1 1.83184 0.00217 -0.00177 -0.00921 -0.01093 1.82091 A2 1.98247 -0.00056 0.00216 0.00514 0.00714 1.98960 A3 1.90292 0.00033 0.00161 0.00140 0.00294 1.90585 A4 1.94900 -0.00410 0.00009 -0.00879 -0.00866 1.94034 A5 1.91496 0.00173 -0.00078 0.00306 0.00230 1.91726 A6 1.88188 0.00059 -0.00123 0.00822 0.00692 1.88880 A7 1.96307 -0.00072 -0.00056 -0.00043 -0.00107 1.96200 A8 2.01961 0.00632 0.00109 -0.01234 -0.01120 2.00841 A9 1.88119 -0.00138 -0.00148 0.00102 -0.00045 1.88074 A10 1.81366 -0.00382 -0.00158 0.00574 0.00414 1.81779 A11 1.91528 0.00026 0.00193 -0.00024 0.00170 1.91697 A12 1.86748 -0.00080 0.00085 0.00694 0.00777 1.87525 A13 2.05038 0.00615 -0.00611 0.01455 0.00844 2.05882 A14 1.96254 0.00125 -0.00209 0.00187 -0.00029 1.96225 A15 1.92955 0.00102 -0.00009 0.00323 0.00319 1.93274 A16 1.89109 -0.00121 0.00022 -0.00365 -0.00341 1.88768 A17 1.94543 -0.00134 0.00238 0.00544 0.00783 1.95326 A18 1.89374 0.00028 0.00137 0.00092 0.00231 1.89605 A19 1.83594 -0.00013 -0.00181 -0.00887 -0.01074 1.82520 A20 1.99997 -0.00076 -0.00186 -0.00819 -0.01025 1.98973 A21 1.88878 0.00776 -0.00339 -0.00631 -0.00971 1.87907 A22 1.86463 -0.00382 -0.00094 0.00073 -0.00028 1.86434 A23 1.93985 0.00137 0.00272 0.00701 0.00972 1.94957 A24 1.92254 -0.00264 0.00080 0.00031 0.00100 1.92353 A25 1.95249 -0.00326 0.00029 -0.00281 -0.00243 1.95006 A26 1.89368 0.00048 0.00060 0.00125 0.00181 1.89549 A27 1.82726 0.00149 0.00445 -0.00228 0.00246 1.82971 A28 1.94762 -0.00334 -0.00402 -0.00171 -0.00545 1.94216 A29 1.90781 0.00237 -0.00104 0.00354 0.00216 1.90997 A30 1.93962 0.00027 -0.00126 -0.00210 -0.00425 1.93538 A31 1.91091 0.00074 0.00110 0.01144 0.01280 1.92371 A32 1.92791 -0.00129 0.00116 -0.00809 -0.00684 1.92107 A33 1.93638 -0.00193 0.00033 -0.00887 -0.00867 1.92771 A34 1.88108 -0.00039 -0.00282 0.00147 -0.00126 1.87982 A35 1.90079 0.00135 0.00010 -0.00098 -0.00091 1.89989 A36 1.96952 0.00148 0.00234 0.00263 0.00501 1.97453 A37 1.84799 -0.00036 -0.00237 -0.00253 -0.00496 1.84303 A38 1.92756 -0.00011 0.00246 0.00822 0.01067 1.93823 A39 1.86438 0.00147 0.00089 0.00484 0.00573 1.87011 A40 1.90694 0.00317 0.00188 -0.00893 -0.00729 1.89965 A41 1.98366 -0.00372 -0.00003 -0.00391 -0.00393 1.97973 A42 1.82616 -0.00080 -0.00263 0.00280 0.00019 1.82635 A43 1.88588 -0.00168 -0.00260 -0.00274 -0.00531 1.88057 A44 1.93500 0.00065 0.00326 0.00803 0.01136 1.94635 A45 1.92642 0.00253 0.00035 0.00518 0.00553 1.93196 A46 2.02772 -0.00500 -0.00327 0.02017 0.01690 2.04462 A47 2.06634 -0.00198 -0.00147 -0.00419 -0.00653 2.05981 A48 1.93143 0.00020 -0.00072 -0.00700 -0.00847 1.92296 A49 1.92245 -0.00063 -0.00330 -0.00106 -0.00389 1.91855 A50 1.89008 0.00010 0.00023 -0.00218 -0.00190 1.88818 A51 1.91666 0.00100 0.00097 0.00533 0.00635 1.92301 A52 1.88194 -0.00037 -0.00025 0.00102 0.00086 1.88280 A53 1.92071 -0.00032 0.00334 0.00386 0.00704 1.92775 A54 1.87552 0.00087 0.00172 0.00386 0.00557 1.88110 A55 2.04775 0.00408 -0.00520 0.01645 0.01125 2.05901 A56 1.87744 0.00148 -0.00118 0.00364 0.00241 1.87986 A57 1.97180 0.00185 -0.00134 -0.00777 -0.00928 1.96252 A58 1.93894 -0.00240 0.00086 -0.00581 -0.00500 1.93394 A59 1.89247 -0.00002 -0.00230 0.00560 0.00295 1.89542 A60 1.84592 0.00018 0.00227 0.00919 0.01154 1.85746 A61 1.93144 -0.00104 0.00199 -0.00310 -0.00099 1.93045 A62 1.96386 0.00118 0.00083 -0.00411 -0.00412 1.95974 A63 1.95292 0.00053 0.00036 0.00031 0.00120 1.95412 A64 1.80452 -0.00081 -0.00079 -0.00079 -0.00157 1.80296 A65 1.95234 -0.00165 -0.00270 0.00241 -0.00020 1.95213 A66 1.89863 -0.00075 0.00046 -0.00144 -0.00062 1.89801 A67 1.88318 0.00157 0.00213 0.00365 0.00562 1.88880 A68 1.93192 -0.00089 -0.00029 -0.00720 -0.00852 1.92340 A69 1.86945 -0.00033 -0.00317 -0.00386 -0.00669 1.86276 A70 1.89491 0.00084 0.00068 0.00368 0.00464 1.89956 A71 1.94124 0.00019 0.00088 0.00102 0.00223 1.94347 A72 1.89909 0.00000 -0.00059 -0.00199 -0.00253 1.89656 A73 1.92677 0.00020 0.00259 0.00848 0.01091 1.93768 A74 1.83884 -0.00081 -0.00042 -0.00134 -0.00176 1.83708 A75 1.84869 -0.00387 -0.00089 -0.00401 -0.00472 1.84397 A76 1.94463 0.00339 0.00115 0.00429 0.00550 1.95013 A77 1.92297 -0.00065 -0.00114 -0.00052 -0.00177 1.92120 A78 1.94969 0.00110 0.00033 -0.00751 -0.00755 1.94214 A79 1.89342 -0.00069 -0.00009 0.00120 0.00119 1.89461 A80 1.90345 0.00052 0.00056 0.00618 0.00684 1.91030 A81 2.00646 -0.00164 -0.00224 -0.01328 -0.01606 1.99040 A82 1.93321 0.00099 -0.00008 -0.00531 -0.00566 1.92755 A83 1.93011 -0.00186 -0.00216 -0.00385 -0.00585 1.92426 A84 1.85842 -0.00028 -0.00093 -0.00338 -0.00426 1.85416 A85 1.93598 0.00136 0.00087 0.00307 0.00391 1.93990 A86 1.88555 -0.00086 -0.00050 0.00125 0.00073 1.88628 A87 1.91845 0.00060 0.00292 0.00822 0.01106 1.92951 A88 1.92551 -0.00026 -0.00235 -0.00840 -0.01207 1.91344 A89 1.98168 0.00044 0.00123 0.00256 0.00395 1.98564 A90 1.92616 0.00002 0.00034 0.00196 0.00246 1.92862 A91 1.84874 -0.00027 -0.00134 -0.00413 -0.00480 1.84394 A92 1.87684 0.00004 -0.00033 0.00029 0.00019 1.87702 A93 1.90065 -0.00001 0.00261 0.00751 0.00982 1.91047 A94 1.88885 -0.00005 -0.00307 0.00103 -0.00202 1.88683 A95 1.92586 -0.00020 -0.00052 -0.00082 -0.00132 1.92454 A96 1.89373 -0.00064 -0.00146 -0.00382 -0.00525 1.88848 A97 1.94036 0.00045 0.00243 0.00432 0.00668 1.94705 A98 1.94258 0.00063 0.00337 0.00331 0.00660 1.94918 A99 1.87223 -0.00022 -0.00062 -0.00424 -0.00501 1.86722 A100 1.85262 0.00046 0.00040 0.00290 0.00330 1.85592 A101 1.94272 -0.00069 -0.00128 -0.00676 -0.00825 1.93447 A102 1.98591 -0.00203 -0.00266 0.00581 0.00333 1.98924 A103 1.88458 0.00076 0.00001 -0.00577 -0.00576 1.87882 A104 1.86409 0.00200 0.00225 0.00146 0.00374 1.86783 A105 1.90770 0.00012 0.00104 0.00379 0.00480 1.91249 A106 1.87692 -0.00010 0.00093 0.00192 0.00274 1.87967 A107 1.93748 -0.00092 -0.00278 -0.00422 -0.00719 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1.88671 0.00112 0.00215 0.00305 0.00520 1.89192 A127 1.88180 0.00019 0.00239 0.00130 0.00368 1.88548 A128 2.00034 0.00044 -0.00241 -0.00106 -0.00356 1.99677 A129 1.91071 0.00039 -0.00302 0.00378 0.00074 1.91145 A130 1.88925 -0.00059 -0.00124 -0.00435 -0.00557 1.88368 A131 1.89745 -0.00094 -0.00209 -0.00240 -0.00450 1.89295 A132 1.93440 0.00093 0.00379 -0.00226 0.00145 1.93586 A133 1.94573 -0.00034 0.00150 0.00190 0.00327 1.94900 A134 1.88500 0.00051 0.00127 0.00308 0.00421 1.88921 A135 1.93133 -0.00026 0.00023 -0.00304 -0.00291 1.92842 A136 1.88487 -0.00004 -0.00274 0.00015 -0.00254 1.88233 A137 1.89460 -0.00008 -0.00035 -0.00367 -0.00400 1.89060 A138 1.96843 0.00034 0.00217 0.00228 0.00449 1.97292 A139 1.85311 -0.00014 -0.00171 -0.00256 -0.00436 1.84875 A140 1.93064 0.00017 0.00246 0.00664 0.00908 1.93972 A141 1.87523 0.00053 0.00171 0.00142 0.00313 1.87836 A142 1.92180 -0.00033 0.00024 -0.01402 -0.01433 1.90747 A143 1.90540 0.00158 -0.00211 0.00794 0.00607 1.91147 A144 1.89285 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-0.01165 0.02503 0.01333 0.92748 D196 -0.88914 0.00040 -0.00093 -0.01164 -0.01249 -0.90163 D197 -3.05141 0.00016 -0.00194 -0.01262 -0.01452 -3.06593 D198 1.13789 0.00003 -0.00310 -0.01858 -0.02166 1.11623 D199 -3.07444 -0.00021 -0.00146 -0.01474 -0.01613 -3.09057 D200 1.04647 -0.00044 -0.00247 -0.01572 -0.01816 1.02831 D201 -1.04741 -0.00058 -0.00363 -0.02168 -0.02530 -1.07271 D202 1.19937 0.00007 -0.00174 -0.01309 -0.01480 1.18457 D203 -0.96290 -0.00016 -0.00275 -0.01407 -0.01683 -0.97974 D204 -3.05678 -0.00029 -0.00391 -0.02002 -0.02397 -3.08076 D205 -1.08844 0.00007 0.00051 -0.00735 -0.00682 -1.09526 D206 1.08990 -0.00049 -0.00076 -0.00934 -0.01011 1.07978 D207 3.13491 -0.00046 0.00039 -0.00944 -0.00906 3.12585 D208 -0.94328 -0.00142 0.00222 -0.05669 -0.05430 -0.99758 D209 -3.07719 -0.00096 0.00300 -0.05593 -0.05282 -3.13001 D210 1.11728 -0.00075 0.00170 -0.06436 -0.06260 1.05468 D211 -3.02528 -0.00058 0.00360 -0.05182 -0.04815 -3.07344 D212 1.12399 -0.00012 0.00438 -0.05106 -0.04667 1.07732 D213 -0.96473 0.00010 0.00308 -0.05949 -0.05645 -1.02118 D214 1.15426 -0.00078 0.00310 -0.05991 -0.05679 1.09746 D215 -0.97965 -0.00032 0.00388 -0.05915 -0.05531 -1.03497 D216 -3.06837 -0.00010 0.00258 -0.06758 -0.06509 -3.13347 D217 1.24025 0.00012 0.00677 0.03069 0.03760 1.27785 D218 -0.87861 0.00047 0.00584 0.03225 0.03824 -0.84037 D219 -2.93617 0.00034 0.00766 0.03377 0.04160 -2.89457 D220 -2.94169 -0.00067 0.00620 0.01600 0.02204 -2.91965 D221 1.22263 -0.00031 0.00527 0.01757 0.02268 1.24531 D222 -0.83493 -0.00044 0.00709 0.01908 0.02604 -0.80889 D223 -0.83582 -0.00015 0.00603 0.02236 0.02837 -0.80745 D224 -2.95469 0.00021 0.00510 0.02393 0.02901 -2.92567 D225 1.27094 0.00008 0.00692 0.02544 0.03237 1.30331 D226 0.88392 0.00047 -0.00435 0.04523 0.04073 0.92465 D227 2.99746 0.00156 -0.00659 0.04743 0.04075 3.03820 D228 -1.18074 0.00057 -0.00389 0.05520 0.05128 -1.12946 D229 3.02991 0.00041 -0.00364 0.05274 0.04901 3.07891 D230 -1.13974 0.00150 -0.00588 0.05494 0.04903 -1.09072 D231 0.96524 0.00051 -0.00319 0.06271 0.05956 1.02480 D232 -1.23035 -0.00003 -0.00464 0.04793 0.04324 -1.18711 D233 0.88319 0.00106 -0.00688 0.05014 0.04326 0.92645 D234 2.98818 0.00007 -0.00419 0.05791 0.05379 3.04197 D235 1.06144 0.00021 0.00047 0.00400 0.00442 1.06586 D236 -1.09519 -0.00025 -0.00008 0.00346 0.00344 -1.09175 D237 3.12378 0.00028 0.00031 0.00632 0.00662 3.13040 D238 -1.06151 -0.00050 0.00057 -0.00082 -0.00024 -1.06175 D239 1.06211 -0.00065 -0.00235 -0.00313 -0.00546 1.05666 D240 -3.12810 -0.00025 0.00024 0.00075 0.00101 -3.12710 D241 -3.11377 0.00105 0.00351 0.01866 0.02216 -3.09162 D242 1.08665 0.00096 0.00448 0.02304 0.02767 1.11431 D243 -1.01367 -0.00009 -0.00014 0.01938 0.01911 -0.99456 D244 0.98578 0.00008 0.00001 -0.00128 -0.00123 0.98455 D245 -1.18027 -0.00030 0.00035 -0.00069 -0.00031 -1.18058 D246 2.98956 -0.00034 -0.00152 -0.00559 -0.00710 2.98247 D247 3.09927 0.00009 -0.00181 -0.00169 -0.00348 3.09580 D248 0.93322 -0.00029 -0.00147 -0.00110 -0.00256 0.93066 D249 -1.18013 -0.00034 -0.00335 -0.00600 -0.00935 -1.18948 D250 -1.06685 0.00040 0.00135 0.00617 0.00752 -1.05933 D251 3.05028 0.00002 0.00169 0.00675 0.00844 3.05872 D252 0.93693 -0.00003 -0.00018 0.00186 0.00165 0.93858 D253 3.11564 -0.00020 -0.00017 -0.00688 -0.00707 3.10858 D254 0.97592 -0.00007 -0.00003 -0.00462 -0.00452 0.97140 D255 -1.09650 -0.00022 -0.00072 -0.00742 -0.00825 -1.10475 D256 3.01122 -0.00062 -0.00587 -0.04332 -0.04938 2.96184 D257 0.88809 -0.00060 -0.00500 -0.03267 -0.03746 0.85063 D258 -1.19843 -0.00057 -0.00609 -0.03888 -0.04501 -1.24343 D259 3.12359 0.00048 -0.00067 0.00295 0.00226 3.12585 D260 -1.06129 -0.00063 -0.00206 -0.00237 -0.00463 -1.06593 D261 1.05273 0.00037 0.00193 0.00194 0.00409 1.05682 D262 0.96342 0.00021 -0.00008 0.00496 0.00495 0.96837 D263 3.10854 0.00016 -0.00010 0.00373 0.00362 3.11217 D264 -1.06567 0.00005 0.00049 0.00599 0.00642 -1.05926 Item Value Threshold Converged? Maximum Force 0.007759 0.002500 NO RMS Force 0.001396 0.001667 YES Maximum Displacement 0.937083 0.010000 NO RMS Displacement 0.182512 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050891 -1.263536 -1.359438 2 6 0 -0.858688 0.043670 -1.450716 3 8 0 0.797221 -1.075250 -0.234024 4 6 0 -0.922233 -2.531518 -1.196585 5 8 0 -2.029962 -0.093347 -2.265855 6 6 0 -0.111781 1.223935 -2.066064 7 6 0 1.887972 -1.928512 -0.088451 8 6 0 -2.200814 -2.472998 -2.035365 9 8 0 -0.158612 -3.708961 -1.469324 10 6 0 -2.902683 -1.121840 -1.848980 11 8 0 0.823488 1.690053 -1.105167 12 8 0 3.027519 -1.065443 -0.066700 13 6 0 1.789733 -2.750373 1.227881 14 8 0 -3.010977 -3.577948 -1.664996 15 8 0 -3.285076 -1.018739 -0.493520 16 6 0 1.365222 2.970290 -1.306576 17 6 0 4.280486 -1.620913 0.322562 18 6 0 2.795502 -2.231477 2.247621 19 8 0 0.477015 -2.668033 1.751181 20 6 0 -4.027007 0.136619 -0.091595 21 8 0 1.535008 3.566290 -0.044338 22 6 0 2.728714 2.925792 -2.015198 23 6 0 4.204912 -2.336972 1.694260 24 6 0 4.865844 -2.527627 -0.761461 25 8 0 2.637444 -3.026827 3.421826 26 6 0 -3.811907 0.260456 1.430521 27 6 0 -5.522693 0.002313 -0.435735 28 6 0 2.379909 2.823936 0.842606 29 6 0 3.759572 2.208949 -1.144349 30 8 0 2.603639 2.298056 -3.282819 31 8 0 5.056911 -1.762180 2.693874 32 8 0 4.995762 -1.764103 -1.953336 33 8 0 -4.638210 1.299595 1.980686 34 6 0 -2.376255 0.574750 1.828972 35 6 0 -6.335839 1.093121 0.263464 36 8 0 -5.749914 0.000152 -1.846357 37 6 0 3.797435 2.807488 0.261075 38 6 0 2.309006 3.489890 2.202067 39 8 0 5.060407 2.251355 -1.760662 40 6 0 -6.018359 1.120713 1.765644 41 8 0 -1.948541 1.764845 1.169937 42 8 0 -7.707925 0.855542 -0.009939 43 8 0 4.654400 2.061318 1.118100 44 8 0 1.037394 3.192440 2.776591 45 8 0 -6.510690 -0.068669 2.340929 46 1 0 0.558978 -1.378459 -2.273899 47 1 0 -1.144268 0.329761 -0.437500 48 1 0 -1.198647 -2.621061 -0.146036 49 1 0 -0.861832 2.001487 -2.274796 50 1 0 0.377028 0.947915 -3.007481 51 1 0 1.940470 -2.603999 -0.950833 52 1 0 -1.928516 -2.521335 -3.105518 53 1 0 0.050648 -3.701325 -2.418016 54 1 0 -3.773585 -1.028212 -2.504569 55 1 0 2.048902 -3.798858 0.999554 56 1 0 -3.834533 -3.525700 -2.175296 57 1 0 0.662365 3.609044 -1.859862 58 1 0 4.925473 -0.743454 0.419288 59 1 0 2.577311 -1.174566 2.455079 60 1 0 0.498865 -3.177747 2.577470 61 1 0 -3.619525 1.033440 -0.576035 62 1 0 3.050920 3.978468 -2.132855 63 1 0 4.439429 -3.409270 1.583785 64 1 0 4.219371 -3.408664 -0.912899 65 1 0 5.842264 -2.901185 -0.408157 66 1 0 3.259392 -2.672714 4.077103 67 1 0 -4.081183 -0.703171 1.884474 68 1 0 -5.881809 -0.971432 -0.091747 69 1 0 2.021524 1.790416 0.934094 70 1 0 3.509379 1.146988 -1.077462 71 1 0 3.511694 2.104675 -3.570218 72 1 0 5.977999 -1.885498 2.418491 73 1 0 5.399726 -2.328977 -2.628747 74 1 0 -2.347567 0.698892 2.921340 75 1 0 -1.745570 -0.284830 1.563838 76 1 0 -6.014678 2.073219 -0.132275 77 1 0 -5.456108 0.859015 -2.192943 78 1 0 4.152723 3.853845 0.180791 79 1 0 2.451767 4.575616 2.077996 80 1 0 3.132836 3.096578 2.813799 81 1 0 5.305471 3.189809 -1.842711 82 1 0 -6.477167 2.004973 2.235075 83 1 0 -1.018660 1.927584 1.397205 84 1 0 -8.227192 1.528466 0.457258 85 1 0 5.482915 1.944675 0.624626 86 1 0 1.007884 3.610042 3.649947 87 1 0 -6.275863 -0.042568 3.282990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1010340 0.0461949 0.0420484 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6916.1725796829 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.29528832 A.U. after 15 cycles Convg = 0.3077D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008608178 RMS 0.001088626 Step number 7 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.45D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00227 0.00231 0.00255 0.00304 0.00333 Eigenvalues --- 0.00431 0.00458 0.00478 0.00491 0.00527 Eigenvalues --- 0.00539 0.00609 0.00954 0.01111 0.01165 Eigenvalues --- 0.01217 0.01230 0.01260 0.01292 0.01314 Eigenvalues --- 0.01323 0.01330 0.01333 0.01335 0.01338 Eigenvalues --- 0.01340 0.01343 0.01346 0.01366 0.01380 Eigenvalues --- 0.01394 0.01402 0.01491 0.01952 0.02256 Eigenvalues --- 0.02618 0.02738 0.02779 0.02927 0.03050 Eigenvalues --- 0.03094 0.03191 0.03326 0.03597 0.04076 Eigenvalues --- 0.04200 0.04319 0.04323 0.04415 0.04455 Eigenvalues --- 0.04470 0.04570 0.04578 0.04631 0.04664 Eigenvalues --- 0.04731 0.04775 0.04794 0.04798 0.04889 Eigenvalues --- 0.05047 0.05118 0.05169 0.05190 0.05202 Eigenvalues --- 0.05251 0.05265 0.05279 0.05288 0.05360 Eigenvalues --- 0.05508 0.05641 0.05663 0.05748 0.05800 Eigenvalues --- 0.05928 0.05964 0.06041 0.06081 0.06121 Eigenvalues --- 0.06258 0.06469 0.06524 0.06541 0.06551 Eigenvalues --- 0.06695 0.06837 0.06917 0.06991 0.07023 Eigenvalues --- 0.07152 0.07234 0.07247 0.07257 0.07471 Eigenvalues --- 0.07698 0.07811 0.08073 0.08154 0.08666 Eigenvalues --- 0.08930 0.09011 0.09309 0.09599 0.10450 Eigenvalues --- 0.10565 0.10597 0.10720 0.10941 0.10952 Eigenvalues --- 0.11018 0.11078 0.11398 0.12271 0.13269 Eigenvalues --- 0.13597 0.13623 0.13667 0.13711 0.13785 Eigenvalues --- 0.14132 0.15396 0.15525 0.15882 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16022 0.16037 Eigenvalues --- 0.16053 0.16080 0.16520 0.16604 0.16960 Eigenvalues --- 0.17047 0.17186 0.17456 0.17621 0.18052 Eigenvalues --- 0.18245 0.18729 0.18893 0.19181 0.19225 Eigenvalues --- 0.19517 0.19687 0.19851 0.20016 0.20491 Eigenvalues --- 0.21193 0.21351 0.21948 0.22255 0.22621 Eigenvalues --- 0.23792 0.24578 0.24933 0.25526 0.25627 Eigenvalues --- 0.25862 0.26228 0.26270 0.26392 0.26625 Eigenvalues --- 0.26768 0.26847 0.26873 0.26913 0.27256 Eigenvalues --- 0.27397 0.27496 0.27550 0.27744 0.27952 Eigenvalues --- 0.28571 0.30575 0.32376 0.32766 0.34164 Eigenvalues --- 0.34194 0.34210 0.34286 0.34291 0.34294 Eigenvalues --- 0.34296 0.34309 0.34319 0.34344 0.34357 Eigenvalues --- 0.34375 0.34384 0.34397 0.34410 0.34420 Eigenvalues --- 0.34506 0.34516 0.34531 0.34573 0.34597 Eigenvalues --- 0.34607 0.34619 0.34679 0.34734 0.34783 Eigenvalues --- 0.34913 0.36128 0.37050 0.37607 0.37701 Eigenvalues --- 0.37830 0.37914 0.38088 0.38207 0.38805 Eigenvalues --- 0.38959 0.39017 0.39251 0.39443 0.39795 Eigenvalues --- 0.41209 0.41258 0.41308 0.41402 0.41413 Eigenvalues --- 0.41450 0.41460 0.41516 0.41614 0.41662 Eigenvalues --- 0.41783 0.42141 0.42246 0.42359 0.48287 Eigenvalues --- 0.51080 0.51131 0.51192 0.51213 0.51219 Eigenvalues --- 0.51230 0.51308 0.51336 0.51349 0.51360 Eigenvalues --- 0.51375 0.51397 0.51472 0.53802 1.23031 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.659 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.24242 -0.04134 -0.20108 Cosine: 0.868 > 0.840 Length: 1.152 GDIIS step was calculated using 3 of the last 7 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.17902718 RMS(Int)= 0.00447353 Iteration 2 RMS(Cart)= 0.01395459 RMS(Int)= 0.00017369 Iteration 3 RMS(Cart)= 0.00006230 RMS(Int)= 0.00017240 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017240 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90898 0.00070 -0.00103 -0.00203 -0.00301 2.90598 R2 2.68667 0.00368 0.00013 0.00230 0.00243 2.68910 R3 2.92361 0.00103 0.00048 0.00413 0.00467 2.92827 R4 2.08846 -0.00061 0.00033 0.00063 0.00096 2.08941 R5 2.70905 0.00129 0.00028 -0.00010 0.00016 2.70920 R6 2.88426 0.00054 -0.00041 -0.00211 -0.00252 2.88175 R7 2.06146 -0.00069 -0.00048 -0.00072 -0.00121 2.06025 R8 2.63139 -0.00053 -0.00114 -0.00861 -0.00975 2.62165 R9 2.89180 -0.00089 -0.00055 -0.00485 -0.00539 2.88641 R10 2.70163 0.00017 0.00018 0.00094 0.00112 2.70275 R11 2.05978 0.00049 -0.00007 0.00060 0.00053 2.06031 R12 2.66795 0.00158 -0.00030 -0.00192 -0.00226 2.66569 R13 2.68269 -0.00241 -0.00018 -0.00695 -0.00713 2.67556 R14 2.07933 -0.00025 0.00009 0.00028 0.00036 2.07969 R15 2.07129 0.00036 0.00006 0.00149 0.00154 2.07283 R16 2.70167 0.00031 0.00022 -0.00151 -0.00129 2.70038 R17 2.93841 0.00433 0.00076 0.01083 0.01169 2.95010 R18 2.07245 -0.00105 -0.00033 -0.00271 -0.00303 2.06942 R19 2.89874 0.00115 0.00003 -0.00102 -0.00105 2.89769 R20 2.68212 -0.00236 -0.00065 -0.00576 -0.00640 2.67571 R21 2.08873 0.00041 0.00042 0.00273 0.00314 2.09188 R22 1.83592 0.00038 -0.00000 -0.00049 -0.00049 1.83543 R23 2.66855 0.00026 0.00066 -0.00357 -0.00291 2.66564 R24 2.06753 -0.00010 -0.00008 -0.00031 -0.00039 2.06714 R25 2.65441 -0.00185 -0.00051 -0.00931 -0.00983 2.64458 R26 2.69244 0.00154 -0.00021 -0.00062 -0.00077 2.69167 R27 2.87878 0.00093 -0.00040 -0.00089 -0.00120 2.87758 R28 2.67505 -0.00020 0.00002 -0.00081 -0.00079 2.67426 R29 2.08609 -0.00066 0.00005 -0.00014 -0.00009 2.08600 R30 1.83350 0.00022 0.00003 -0.00082 -0.00080 1.83270 R31 2.70360 0.00114 0.00123 0.00097 0.00221 2.70581 R32 2.65726 0.00135 0.00041 -0.00155 -0.00110 2.65616 R33 2.90504 0.00001 0.00043 0.00165 0.00237 2.90741 R34 2.07710 -0.00062 0.00010 -0.00050 -0.00040 2.07670 R35 2.92756 0.00189 0.00051 0.00323 0.00363 2.93119 R36 2.89065 0.00019 -0.00010 -0.00264 -0.00274 2.88791 R37 2.06603 0.00059 -0.00034 0.00013 -0.00021 2.06582 R38 2.86826 0.00187 -0.00041 -0.00073 -0.00129 2.86697 R39 2.69663 -0.00134 0.00007 -0.00236 -0.00229 2.69435 R40 2.07673 -0.00052 0.00002 -0.00053 -0.00051 2.07622 R41 1.83512 0.00110 0.00015 0.00061 0.00076 1.83588 R42 2.91437 0.00237 0.00050 0.00223 0.00273 2.91710 R43 2.91137 -0.00064 -0.00009 -0.00283 -0.00294 2.90844 R44 2.07441 0.00000 -0.00003 0.00047 0.00044 2.07485 R45 2.70674 0.00350 0.00039 0.00370 0.00386 2.71061 R46 2.88758 -0.00028 -0.00072 -0.00062 -0.00110 2.88648 R47 2.68352 -0.00217 -0.00029 -0.00444 -0.00473 2.67878 R48 2.09221 -0.00005 0.00029 0.00194 0.00223 2.09444 R49 2.70931 -0.00193 -0.00034 -0.00304 -0.00338 2.70593 R50 2.08473 -0.00017 0.00011 0.00096 0.00106 2.08579 R51 2.68608 -0.00320 -0.00035 -0.00545 -0.00580 2.68028 R52 2.08478 -0.00025 0.00010 0.00115 0.00125 2.08603 R53 2.08536 0.00058 0.00021 0.00282 0.00303 2.08839 R54 1.83372 0.00036 0.00006 -0.00057 -0.00051 1.83321 R55 2.71573 0.00012 0.00022 -0.00022 0.00000 2.71574 R56 2.87750 0.00068 0.00049 -0.00151 -0.00102 2.87648 R57 2.07626 -0.00015 0.00006 0.00018 0.00024 2.07650 R58 2.89069 0.00148 -0.00018 0.00047 0.00029 2.89098 R59 2.70005 -0.00091 -0.00023 -0.00161 -0.00184 2.69821 R60 2.06618 0.00004 0.00001 0.00011 0.00013 2.06631 R61 2.89556 0.00214 -0.00007 -0.00205 -0.00242 2.89314 R62 2.86383 -0.00024 -0.00028 -0.00508 -0.00536 2.85846 R63 2.07438 -0.00106 -0.00012 -0.00202 -0.00215 2.07223 R64 2.88757 0.00062 -0.00096 -0.00220 -0.00323 2.88434 R65 2.72134 0.00016 0.00036 0.00268 0.00304 2.72439 R66 2.06563 0.00033 0.00012 0.00120 0.00132 2.06695 R67 1.83659 0.00043 0.00011 -0.00037 -0.00026 1.83633 R68 1.83162 0.00027 -0.00003 -0.00087 -0.00090 1.83071 R69 1.83065 0.00030 0.00004 -0.00093 -0.00089 1.82976 R70 2.66113 0.00062 -0.00041 -0.00341 -0.00381 2.65733 R71 2.69483 -0.00237 -0.00045 -0.00448 -0.00493 2.68990 R72 2.07827 0.00031 0.00004 0.00159 0.00163 2.07990 R73 2.07607 -0.00030 0.00001 0.00065 0.00067 2.07673 R74 2.90188 0.00064 0.00015 0.00006 0.00022 2.90210 R75 2.68169 -0.00254 -0.00071 -0.00611 -0.00681 2.67488 R76 2.08757 0.00028 0.00034 0.00233 0.00267 2.09024 R77 1.83614 0.00041 0.00003 -0.00046 -0.00042 1.83571 R78 2.68956 -0.00120 0.00013 -0.00252 -0.00238 2.68717 R79 2.09371 -0.00008 0.00022 0.00195 0.00217 2.09588 R80 2.69612 -0.00017 -0.00048 -0.00054 -0.00101 2.69511 R81 2.08262 -0.00051 0.00003 0.00035 0.00038 2.08300 R82 2.07664 -0.00015 0.00009 0.00084 0.00093 2.07757 R83 1.83944 0.00029 -0.00006 -0.00071 -0.00078 1.83866 R84 2.66443 -0.00075 -0.00032 -0.00386 -0.00418 2.66025 R85 2.08109 -0.00007 0.00023 0.00132 0.00155 2.08264 R86 1.83490 0.00133 0.00026 0.00075 0.00101 1.83591 R87 1.83288 0.00017 0.00001 -0.00095 -0.00094 1.83194 R88 1.83562 0.00074 0.00019 0.00004 0.00023 1.83585 R89 1.83022 -0.00003 0.00003 -0.00146 -0.00143 1.82879 R90 1.83537 0.00008 0.00005 -0.00086 -0.00082 1.83456 A1 1.82091 -0.00079 -0.00186 -0.01533 -0.01719 1.80372 A2 1.98960 0.00013 0.00132 0.00411 0.00523 1.99484 A3 1.90585 -0.00001 0.00103 0.00485 0.00580 1.91165 A4 1.94034 -0.00068 -0.00197 -0.00624 -0.00821 1.93213 A5 1.91726 0.00087 0.00023 0.00406 0.00435 1.92161 A6 1.88880 0.00049 0.00123 0.00816 0.00933 1.89813 A7 1.96200 -0.00027 -0.00026 0.00160 0.00133 1.96333 A8 2.00841 -0.00064 -0.00227 -0.00808 -0.01036 1.99805 A9 1.88074 0.00017 -0.00032 -0.00448 -0.00487 1.87588 A10 1.81779 0.00197 0.00066 0.01751 0.01818 1.83598 A11 1.91697 -0.00024 0.00075 -0.00061 0.00015 1.91712 A12 1.87525 -0.00103 0.00168 -0.00574 -0.00418 1.87107 A13 2.05882 0.00850 0.00068 0.01090 0.01158 2.07040 A14 1.96225 0.00071 -0.00053 -0.00414 -0.00472 1.95753 A15 1.93274 0.00025 0.00048 0.00493 0.00544 1.93818 A16 1.88768 -0.00039 -0.00049 -0.00344 -0.00394 1.88374 A17 1.95326 -0.00072 0.00206 0.00416 0.00622 1.95948 A18 1.89605 -0.00038 0.00070 0.00247 0.00318 1.89923 A19 1.82520 0.00049 -0.00241 -0.00430 -0.00672 1.81848 A20 1.98973 -0.00069 -0.00139 -0.01782 -0.01938 1.97035 A21 1.87907 -0.00575 -0.00220 -0.03037 -0.03255 1.84651 A22 1.86434 0.00087 -0.00019 0.00604 0.00572 1.87006 A23 1.94957 0.00342 0.00202 0.01838 0.02025 1.96982 A24 1.92353 0.00243 0.00047 0.00605 0.00649 1.93002 A25 1.95006 -0.00002 -0.00055 -0.00404 -0.00444 1.94562 A26 1.89549 -0.00086 0.00049 0.00443 0.00473 1.90021 A27 1.82971 -0.00069 0.00123 0.00001 0.00140 1.83111 A28 1.94216 -0.00090 -0.00158 -0.01117 -0.01248 1.92968 A29 1.90997 0.00199 -0.00004 0.01399 0.01375 1.92372 A30 1.93538 0.00042 -0.00084 -0.00484 -0.00652 1.92886 A31 1.92371 0.00002 0.00282 0.00674 0.00974 1.93345 A32 1.92107 -0.00079 -0.00134 -0.00409 -0.00529 1.91579 A33 1.92771 -0.00076 -0.00116 -0.00859 -0.00991 1.91780 A34 1.87982 0.00021 -0.00056 -0.00192 -0.00240 1.87741 A35 1.89989 0.00051 -0.00043 0.00193 0.00146 1.90134 A36 1.97453 0.00033 0.00105 0.00812 0.00922 1.98375 A37 1.84303 0.00020 -0.00123 -0.00602 -0.00731 1.83572 A38 1.93823 -0.00049 0.00233 0.00632 0.00864 1.94687 A39 1.87011 0.00089 0.00111 0.00781 0.00892 1.87903 A40 1.89965 0.00065 -0.00089 -0.00092 -0.00208 1.89757 A41 1.97973 0.00013 0.00045 -0.00480 -0.00435 1.97538 A42 1.82635 0.00031 -0.00058 0.00353 0.00301 1.82936 A43 1.88057 -0.00027 -0.00082 -0.00983 -0.01064 1.86993 A44 1.94635 -0.00076 0.00172 0.00959 0.01139 1.95775 A45 1.93196 -0.00006 0.00020 0.00319 0.00340 1.93535 A46 2.04462 0.00861 0.00329 0.02445 0.02775 2.07237 A47 2.05981 -0.00095 -0.00132 -0.00773 -0.00990 2.04991 A48 1.92296 -0.00010 -0.00186 -0.00212 -0.00468 1.91828 A49 1.91855 0.00089 -0.00138 -0.00033 -0.00132 1.91724 A50 1.88818 -0.00009 -0.00029 -0.00245 -0.00272 1.88546 A51 1.92301 0.00012 0.00129 0.00943 0.01091 1.93392 A52 1.88280 0.00008 0.00028 -0.00216 -0.00173 1.88107 A53 1.92775 -0.00093 0.00200 -0.00265 -0.00080 1.92695 A54 1.88110 0.00012 0.00123 0.00527 0.00651 1.88760 A55 2.05901 0.00065 0.00188 0.00105 0.00292 2.06193 A56 1.87986 -0.00230 0.00002 -0.00795 -0.00781 1.87204 A57 1.96252 0.00108 -0.00189 -0.00830 -0.01037 1.95216 A58 1.93394 0.00041 -0.00061 0.00015 -0.00048 1.93347 A59 1.89542 0.00169 0.00008 0.00257 0.00235 1.89777 A60 1.85746 -0.00012 0.00273 0.00893 0.01162 1.86908 A61 1.93045 -0.00083 0.00002 0.00527 0.00546 1.93591 A62 1.95974 0.00087 -0.00081 0.00090 -0.00064 1.95910 A63 1.95412 0.00076 0.00012 0.00574 0.00627 1.96039 A64 1.80296 -0.00035 -0.00028 -0.00257 -0.00283 1.80012 A65 1.95213 -0.00168 -0.00017 -0.00917 -0.00920 1.94293 A66 1.89801 -0.00042 0.00007 -0.00428 -0.00391 1.89410 A67 1.88880 0.00092 0.00117 0.01014 0.01113 1.89993 A68 1.92340 -0.00035 -0.00160 -0.00826 -0.01072 1.91268 A69 1.86276 0.00058 -0.00165 -0.00558 -0.00695 1.85581 A70 1.89956 0.00019 0.00085 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0.08182 0.09316 1.43025 D178 -1.13532 -0.00017 -0.00485 -0.03673 -0.04201 -1.17732 D179 3.04812 -0.00048 -0.00139 -0.02944 -0.03040 3.01772 D180 1.03168 -0.00075 -0.00185 -0.03144 -0.03327 0.99841 D181 3.10222 0.00023 0.00206 0.01521 0.01727 3.11948 D182 -1.06208 0.00024 0.00224 0.01324 0.01545 -1.04662 D183 1.02660 -0.00000 0.00295 0.01763 0.02061 1.04721 D184 1.02115 -0.00026 0.00192 0.00580 0.00768 1.02883 D185 -3.08330 0.00174 0.00230 0.00658 0.00889 -3.07441 D186 -1.04991 0.00070 0.00381 0.01068 0.01451 -1.03540 D187 0.97535 0.00008 0.01210 -0.02830 -0.01624 0.95911 D188 3.08457 -0.00057 0.01123 -0.03222 -0.02099 3.06357 D189 -1.15561 -0.00059 0.01117 -0.03424 -0.02308 -1.17870 D190 -1.16973 0.00020 0.01309 -0.02114 -0.00807 -1.17780 D191 0.93948 -0.00045 0.01222 -0.02506 -0.01282 0.92666 D192 2.98249 -0.00046 0.01216 -0.02707 -0.01491 2.96758 D193 3.05845 0.00095 0.01131 -0.02445 -0.01316 3.04530 D194 -1.11552 0.00030 0.01043 -0.02837 -0.01791 -1.13343 D195 0.92748 0.00028 0.01037 -0.03039 -0.02000 0.90749 D196 -0.90163 -0.00026 -0.00338 -0.00550 -0.00886 -0.91049 D197 -3.06593 -0.00035 -0.00360 -0.00934 -0.01294 -3.07887 D198 1.11623 -0.00019 -0.00536 -0.01316 -0.01852 1.09772 D199 -3.09057 0.00012 -0.00438 -0.00660 -0.01097 -3.10154 D200 1.02831 0.00003 -0.00461 -0.01045 -0.01505 1.01326 D201 -1.07271 0.00019 -0.00637 -0.01427 -0.02063 -1.09333 D202 1.18457 -0.00002 -0.00391 -0.00637 -0.01027 1.17429 D203 -0.97974 -0.00010 -0.00414 -0.01021 -0.01436 -0.99409 D204 -3.08076 0.00005 -0.00589 -0.01403 -0.01993 -3.10069 D205 -1.09526 -0.00026 -0.00116 -0.02228 -0.02342 -1.11868 D206 1.07978 -0.00063 -0.00138 -0.02389 -0.02528 1.05450 D207 3.12585 -0.00030 -0.00136 -0.02161 -0.02297 3.10288 D208 -0.99758 -0.00083 -0.00936 -0.05697 -0.06612 -1.06370 D209 -3.13001 0.00044 -0.00893 -0.04967 -0.05846 3.09472 D210 1.05468 0.00012 -0.01097 -0.05967 -0.07058 0.98410 D211 -3.07344 -0.00095 -0.00809 -0.05939 -0.06735 -3.14079 D212 1.07732 0.00032 -0.00765 -0.05209 -0.05969 1.01763 D213 -1.02118 -0.00000 -0.00970 -0.06209 -0.07182 -1.09300 D214 1.09746 -0.00079 -0.00966 -0.06690 -0.07656 1.02090 D215 -1.03497 0.00048 -0.00922 -0.05960 -0.06891 -1.10387 D216 -3.13347 0.00016 -0.01127 -0.06960 -0.08103 3.06869 D217 1.27785 -0.00100 0.00977 -0.00264 0.00745 1.28531 D218 -0.84037 -0.00034 0.00964 0.00326 0.01316 -0.82721 D219 -2.89457 -0.00136 0.01057 -0.00024 0.01062 -2.88395 D220 -2.91965 0.00013 0.00691 -0.00892 -0.00226 -2.92191 D221 1.24531 0.00079 0.00678 -0.00302 0.00345 1.24876 D222 -0.80889 -0.00023 0.00770 -0.00652 0.00091 -0.80798 D223 -0.80745 0.00033 0.00789 -0.00125 0.00666 -0.80079 D224 -2.92567 0.00099 0.00776 0.00465 0.01237 -2.91331 D225 1.30331 -0.00002 0.00868 0.00115 0.00983 1.31314 D226 0.92465 0.00009 0.00650 0.02551 0.03161 0.95625 D227 3.03820 0.00036 0.00611 0.02153 0.02744 3.06564 D228 -1.12946 0.00000 0.00849 0.03338 0.04179 -1.08767 D229 3.07891 0.00029 0.00805 0.03683 0.04463 3.12354 D230 -1.09072 0.00056 0.00765 0.03285 0.04046 -1.05025 D231 1.02480 0.00020 0.01003 0.04469 0.05481 1.07962 D232 -1.18711 0.00025 0.00685 0.03011 0.03674 -1.15037 D233 0.92645 0.00052 0.00646 0.02613 0.03258 0.95902 D234 3.04197 0.00016 0.00883 0.03797 0.04693 3.08890 D235 1.06586 0.00074 0.00092 0.00487 0.00575 1.07161 D236 -1.09175 -0.00085 0.00069 -0.00340 -0.00265 -1.09440 D237 3.13040 -0.00004 0.00126 0.00247 0.00370 3.13411 D238 -1.06175 -0.00016 -0.00021 -0.00627 -0.00647 -1.06822 D239 1.05666 0.00026 -0.00161 -0.00921 -0.01081 1.04584 D240 -3.12710 -0.00011 0.00010 -0.00385 -0.00376 -3.13086 D241 -3.09162 -0.00131 0.00349 -0.00815 -0.00467 -3.09628 D242 1.11431 0.00013 0.00524 0.00614 0.01145 1.12576 D243 -0.99456 -0.00027 0.00328 -0.00695 -0.00372 -0.99828 D244 0.98455 -0.00026 0.00089 0.00411 0.00499 0.98955 D245 -1.18058 -0.00060 0.00124 0.00106 0.00231 -1.17827 D246 2.98247 -0.00007 -0.00054 -0.00210 -0.00264 2.97983 D247 3.09580 0.00024 0.00001 0.00314 0.00315 3.09895 D248 0.93066 -0.00009 0.00037 0.00010 0.00047 0.93113 D249 -1.18948 0.00043 -0.00141 -0.00306 -0.00448 -1.19395 D250 -1.05933 -0.00017 0.00275 0.00988 0.01261 -1.04672 D251 3.05872 -0.00051 0.00311 0.00683 0.00993 3.06865 D252 0.93858 0.00002 0.00133 0.00367 0.00498 0.94357 D253 3.10858 -0.00011 -0.00148 -0.01179 -0.01327 3.09531 D254 0.97140 -0.00030 -0.00049 -0.01059 -0.01104 0.96036 D255 -1.10475 -0.00012 -0.00158 -0.01231 -0.01393 -1.11867 D256 2.96184 -0.00138 -0.01000 -0.07403 -0.08437 2.87747 D257 0.85063 -0.00012 -0.00781 -0.05487 -0.06237 0.78826 D258 -1.24343 -0.00078 -0.00929 -0.06787 -0.07715 -1.32058 D259 3.12585 0.00068 0.00015 0.01303 0.01317 3.13902 D260 -1.06593 -0.00027 -0.00115 0.00060 -0.00063 -1.06656 D261 1.05682 0.00023 0.00088 0.01461 0.01557 1.07239 D262 0.96837 0.00013 0.00097 0.00840 0.00940 0.97777 D263 3.11217 0.00024 0.00040 0.00721 0.00760 3.11977 D264 -1.05926 -0.00001 0.00119 0.00804 0.00921 -1.05005 Item Value Threshold Converged? Maximum Force 0.008608 0.002500 NO RMS Force 0.001089 0.001667 YES Maximum Displacement 1.645066 0.010000 NO RMS Displacement 0.186780 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049834 1.250767 -1.477463 2 6 0 0.851354 -0.057359 -1.582960 3 8 0 -0.769687 1.042449 -0.332931 4 6 0 0.921302 2.520204 -1.303509 5 8 0 2.028183 0.084068 -2.389446 6 6 0 0.082540 -1.221614 -2.198525 7 6 0 -1.875367 1.860043 -0.149472 8 6 0 2.202423 2.457582 -2.132861 9 8 0 0.162848 3.703961 -1.566248 10 6 0 2.889616 1.101980 -1.929401 11 8 0 -0.833904 -1.645955 -1.206213 12 8 0 -2.986179 0.964477 -0.071729 13 6 0 -1.738785 2.678405 1.172931 14 8 0 3.005767 3.563166 -1.762496 15 8 0 3.194976 0.992603 -0.556604 16 6 0 -1.303726 -2.963659 -1.243555 17 6 0 -4.240842 1.507655 0.327786 18 6 0 -2.732361 2.164157 2.205944 19 8 0 -0.413527 2.585880 1.660578 20 6 0 3.920108 -0.160724 -0.115899 21 8 0 -1.382671 -3.416085 0.084878 22 6 0 -2.701108 -3.055513 -1.880718 23 6 0 -4.143046 2.291876 1.662478 24 6 0 -4.881842 2.356303 -0.769650 25 8 0 -2.549839 2.965213 3.371218 26 6 0 3.606567 -0.293407 1.389750 27 6 0 5.431046 0.004756 -0.357663 28 6 0 -2.200157 -2.566797 0.902133 29 6 0 -3.716113 -2.291289 -1.032860 30 8 0 -2.650731 -2.560225 -3.207972 31 8 0 -5.003798 1.795842 2.693713 32 8 0 -5.025535 1.545462 -1.924462 33 8 0 4.408577 -1.330564 1.978272 34 6 0 2.154751 -0.627938 1.701708 35 6 0 6.209541 -1.087067 0.378739 36 8 0 5.753437 0.039392 -1.748193 37 6 0 -3.646388 -2.730516 0.427240 38 6 0 -1.972559 -2.967212 2.342942 39 8 0 -5.048641 -2.439280 -1.562877 40 6 0 5.795331 -1.131656 1.856879 41 8 0 1.787852 -1.808596 0.996303 42 8 0 7.589131 -0.833957 0.188321 43 8 0 -4.516149 -1.956562 1.243679 44 8 0 -0.681838 -2.486805 2.713441 45 8 0 6.238233 0.058383 2.464648 46 1 0 -0.579503 1.372323 -2.378387 47 1 0 1.129440 -0.353526 -0.571245 48 1 0 1.188274 2.602232 -0.249620 49 1 0 0.813758 -2.015208 -2.414597 50 1 0 -0.430617 -0.949052 -3.128880 51 1 0 -1.985858 2.543309 -0.998096 52 1 0 1.936951 2.489644 -3.207052 53 1 0 -0.008352 3.738223 -2.521694 54 1 0 3.792301 1.001155 -2.538971 55 1 0 -1.995305 3.729173 0.952481 56 1 0 3.844901 3.501964 -2.244856 57 1 0 -0.590787 -3.617125 -1.765453 58 1 0 -4.855670 0.618707 0.491524 59 1 0 -2.529214 1.103676 2.408992 60 1 0 -0.426937 3.050217 2.513825 61 1 0 3.553700 -1.057165 -0.633262 62 1 0 -2.976162 -4.129072 -1.866088 63 1 0 -4.338632 3.365388 1.496386 64 1 0 -4.263517 3.249489 -0.965721 65 1 0 -5.853871 2.720754 -0.390640 66 1 0 -3.183771 2.640909 4.030031 67 1 0 3.840901 0.670984 1.861422 68 1 0 5.749326 0.978166 0.025465 69 1 0 -1.905987 -1.517790 0.777517 70 1 0 -3.509599 -1.218855 -1.092865 71 1 0 -3.569958 -2.356352 -3.448275 72 1 0 -5.924306 1.959773 2.440116 73 1 0 -5.449917 2.074625 -2.615421 74 1 0 2.080103 -0.774173 2.790028 75 1 0 1.531457 0.233194 1.423014 76 1 0 5.913971 -2.065954 -0.043029 77 1 0 5.520457 -0.822869 -2.130133 78 1 0 -3.910535 -3.806136 0.485171 79 1 0 -2.039436 -4.064762 2.419915 80 1 0 -2.772919 -2.521030 2.950421 81 1 0 -5.268987 -3.386513 -1.533121 82 1 0 6.228232 -2.018174 2.348075 83 1 0 0.849912 -2.000147 1.161925 84 1 0 8.092161 -1.496356 0.686280 85 1 0 -5.354949 -1.905721 0.756216 86 1 0 -0.519324 -2.732266 3.635332 87 1 0 5.953511 0.027544 3.392251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1044707 0.0478151 0.0441028 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 7007.2137078149 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.29727440 A.U. after 15 cycles Convg = 0.3282D-08 -V/T = 2.0085 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012510610 RMS 0.001855577 Step number 8 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.77D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00214 0.00231 0.00233 0.00320 0.00334 Eigenvalues --- 0.00439 0.00460 0.00488 0.00495 0.00519 Eigenvalues --- 0.00539 0.00629 0.00906 0.01147 0.01219 Eigenvalues --- 0.01232 0.01246 0.01275 0.01314 0.01322 Eigenvalues --- 0.01330 0.01333 0.01335 0.01337 0.01339 Eigenvalues --- 0.01344 0.01347 0.01359 0.01377 0.01394 Eigenvalues --- 0.01401 0.01507 0.01695 0.02044 0.02354 Eigenvalues --- 0.02616 0.02754 0.02832 0.03019 0.03072 Eigenvalues --- 0.03114 0.03307 0.03436 0.03604 0.04057 Eigenvalues --- 0.04183 0.04229 0.04448 0.04461 0.04503 Eigenvalues --- 0.04584 0.04604 0.04635 0.04670 0.04734 Eigenvalues --- 0.04755 0.04792 0.04820 0.04849 0.04941 Eigenvalues --- 0.05094 0.05133 0.05162 0.05199 0.05251 Eigenvalues --- 0.05272 0.05307 0.05364 0.05410 0.05475 Eigenvalues --- 0.05540 0.05668 0.05777 0.05865 0.05898 Eigenvalues --- 0.05977 0.06020 0.06090 0.06115 0.06152 Eigenvalues --- 0.06308 0.06398 0.06468 0.06488 0.06556 Eigenvalues --- 0.06636 0.06800 0.06895 0.06947 0.07018 Eigenvalues --- 0.07144 0.07215 0.07234 0.07321 0.07616 Eigenvalues --- 0.07739 0.08002 0.08108 0.08204 0.08820 Eigenvalues --- 0.08978 0.09054 0.09328 0.09749 0.10424 Eigenvalues --- 0.10509 0.10559 0.10738 0.10772 0.10868 Eigenvalues --- 0.10950 0.10990 0.11246 0.12285 0.13492 Eigenvalues --- 0.13525 0.13544 0.13629 0.13679 0.13768 Eigenvalues --- 0.14090 0.15348 0.15715 0.15799 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16017 0.16031 Eigenvalues --- 0.16055 0.16362 0.16481 0.16553 0.16859 Eigenvalues --- 0.17047 0.17314 0.17487 0.17578 0.18006 Eigenvalues --- 0.18471 0.18773 0.18951 0.19046 0.19167 Eigenvalues --- 0.19551 0.19754 0.19879 0.20046 0.20450 Eigenvalues --- 0.21104 0.21855 0.21961 0.22280 0.23225 Eigenvalues --- 0.24237 0.24670 0.25258 0.25537 0.25808 Eigenvalues --- 0.25868 0.26129 0.26248 0.26379 0.26504 Eigenvalues --- 0.26809 0.26830 0.26883 0.27027 0.27274 Eigenvalues --- 0.27461 0.27521 0.27655 0.27788 0.28208 Eigenvalues --- 0.29070 0.30195 0.32273 0.34001 0.34176 Eigenvalues --- 0.34198 0.34246 0.34286 0.34290 0.34294 Eigenvalues --- 0.34305 0.34313 0.34322 0.34349 0.34360 Eigenvalues --- 0.34384 0.34392 0.34409 0.34415 0.34487 Eigenvalues --- 0.34507 0.34517 0.34549 0.34584 0.34601 Eigenvalues --- 0.34616 0.34638 0.34705 0.34739 0.34813 Eigenvalues --- 0.34936 0.36775 0.37418 0.37544 0.37773 Eigenvalues --- 0.37865 0.38045 0.38058 0.38127 0.38708 Eigenvalues --- 0.38938 0.39000 0.39202 0.39470 0.40027 Eigenvalues --- 0.41151 0.41256 0.41289 0.41399 0.41416 Eigenvalues --- 0.41451 0.41475 0.41509 0.41647 0.41739 Eigenvalues --- 0.41783 0.42123 0.42213 0.43555 0.50520 Eigenvalues --- 0.51080 0.51129 0.51193 0.51216 0.51219 Eigenvalues --- 0.51251 0.51331 0.51347 0.51353 0.51364 Eigenvalues --- 0.51391 0.51405 0.51474 0.57270 1.29625 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.775 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.70525 0.29475 Cosine: 0.975 > 0.970 Length: 1.025 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.12882757 RMS(Int)= 0.00314376 Iteration 2 RMS(Cart)= 0.00837849 RMS(Int)= 0.00004830 Iteration 3 RMS(Cart)= 0.00001756 RMS(Int)= 0.00004725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004725 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90598 0.00522 0.00040 0.00551 0.00590 2.91188 R2 2.68910 0.00408 -0.00032 0.00871 0.00839 2.69749 R3 2.92827 0.00067 -0.00062 0.00616 0.00553 2.93381 R4 2.08941 -0.00128 -0.00013 -0.00139 -0.00152 2.08789 R5 2.70920 0.00132 -0.00002 0.00233 0.00230 2.71151 R6 2.88175 0.00479 0.00033 0.00423 0.00456 2.88631 R7 2.06025 -0.00240 0.00016 -0.00166 -0.00150 2.05875 R8 2.62165 0.00199 0.00130 -0.00265 -0.00135 2.62029 R9 2.88641 0.00117 0.00072 -0.00246 -0.00173 2.88468 R10 2.70275 -0.00046 -0.00015 0.00050 0.00035 2.70310 R11 2.06031 -0.00007 -0.00007 0.00081 0.00074 2.06105 R12 2.66569 0.00449 0.00030 0.00440 0.00471 2.67040 R13 2.67556 0.00148 0.00095 -0.00381 -0.00287 2.67269 R14 2.07969 -0.00054 -0.00005 -0.00052 -0.00057 2.07912 R15 2.07283 -0.00004 -0.00021 0.00082 0.00062 2.07345 R16 2.70038 0.00066 0.00017 0.00026 0.00044 2.70082 R17 2.95010 0.00468 -0.00155 0.01810 0.01656 2.96666 R18 2.06942 0.00054 0.00040 -0.00298 -0.00258 2.06684 R19 2.89769 0.00151 0.00014 0.00105 0.00119 2.89888 R20 2.67571 -0.00093 0.00085 -0.00629 -0.00543 2.67028 R21 2.09188 -0.00018 -0.00042 0.00183 0.00142 2.09329 R22 1.83543 0.00045 0.00007 0.00075 0.00082 1.83625 R23 2.66564 0.00465 0.00039 0.00150 0.00189 2.66753 R24 2.06714 -0.00001 0.00005 -0.00102 -0.00097 2.06617 R25 2.64458 0.00236 0.00131 -0.00398 -0.00268 2.64191 R26 2.69167 0.00236 0.00010 0.00244 0.00252 2.69420 R27 2.87758 0.00137 0.00016 0.00360 0.00376 2.88133 R28 2.67426 -0.00050 0.00011 -0.00059 -0.00049 2.67377 R29 2.08600 -0.00069 0.00001 -0.00165 -0.00164 2.08436 R30 1.83270 0.00060 0.00011 0.00067 0.00077 1.83348 R31 2.70581 0.00365 -0.00029 0.00440 0.00411 2.70992 R32 2.65616 0.00478 0.00015 0.00678 0.00697 2.66314 R33 2.90741 0.00154 -0.00032 0.00574 0.00548 2.91289 R34 2.07670 -0.00070 0.00005 -0.00148 -0.00142 2.07528 R35 2.93119 0.00147 -0.00048 0.00705 0.00656 2.93775 R36 2.88791 0.00091 0.00036 0.00014 0.00050 2.88842 R37 2.06582 0.00007 0.00003 0.00002 0.00005 2.06587 R38 2.86697 0.00274 0.00017 0.00559 0.00578 2.87275 R39 2.69435 -0.00067 0.00030 -0.00262 -0.00232 2.69203 R40 2.07622 -0.00043 0.00007 -0.00140 -0.00133 2.07489 R41 1.83588 0.00117 -0.00010 0.00246 0.00236 1.83823 R42 2.91710 0.00538 -0.00036 0.00604 0.00567 2.92277 R43 2.90844 0.00086 0.00039 0.00022 0.00060 2.90904 R44 2.07485 -0.00040 -0.00006 0.00004 -0.00002 2.07484 R45 2.71061 0.00432 -0.00051 0.00879 0.00823 2.71883 R46 2.88648 0.00095 0.00015 0.00230 0.00249 2.88897 R47 2.67878 -0.00114 0.00063 -0.00489 -0.00427 2.67452 R48 2.09444 -0.00074 -0.00030 0.00012 -0.00017 2.09427 R49 2.70593 -0.00173 0.00045 -0.00521 -0.00476 2.70117 R50 2.08579 -0.00057 -0.00014 -0.00030 -0.00045 2.08534 R51 2.68028 -0.00205 0.00077 -0.00706 -0.00629 2.67400 R52 2.08603 -0.00051 -0.00017 -0.00046 -0.00063 2.08541 R53 2.08839 -0.00010 -0.00040 0.00183 0.00142 2.08982 R54 1.83321 0.00075 0.00007 0.00097 0.00104 1.83425 R55 2.71574 0.00138 -0.00000 0.00081 0.00081 2.71654 R56 2.87648 0.00109 0.00014 0.00163 0.00176 2.87825 R57 2.07650 -0.00029 -0.00003 -0.00038 -0.00041 2.07609 R58 2.89098 0.00169 -0.00004 0.00514 0.00511 2.89609 R59 2.69821 -0.00052 0.00024 -0.00226 -0.00201 2.69620 R60 2.06631 -0.00016 -0.00002 -0.00002 -0.00004 2.06627 R61 2.89314 0.00257 0.00032 0.00311 0.00338 2.89652 R62 2.85846 0.00111 0.00071 -0.00071 0.00000 2.85847 R63 2.07223 -0.00132 0.00029 -0.00385 -0.00357 2.06866 R64 2.88434 0.00244 0.00043 0.00145 0.00182 2.88616 R65 2.72439 -0.00088 -0.00040 0.00101 0.00060 2.72499 R66 2.06695 -0.00011 -0.00018 0.00151 0.00133 2.06828 R67 1.83633 0.00066 0.00003 0.00121 0.00125 1.83758 R68 1.83071 0.00055 0.00012 0.00058 0.00070 1.83142 R69 1.82976 0.00079 0.00012 0.00092 0.00104 1.83080 R70 2.65733 0.00147 0.00051 0.00046 0.00098 2.65831 R71 2.68990 -0.00443 0.00066 -0.00854 -0.00788 2.68202 R72 2.07990 -0.00014 -0.00022 0.00098 0.00077 2.08067 R73 2.07673 -0.00075 -0.00009 -0.00094 -0.00103 2.07571 R74 2.90210 -0.00014 -0.00003 0.00283 0.00280 2.90490 R75 2.67488 -0.00085 0.00091 -0.00661 -0.00570 2.66917 R76 2.09024 -0.00028 -0.00036 0.00131 0.00095 2.09119 R77 1.83571 0.00050 0.00006 0.00089 0.00095 1.83666 R78 2.68717 -0.00086 0.00032 -0.00298 -0.00266 2.68451 R79 2.09588 -0.00114 -0.00029 -0.00024 -0.00053 2.09535 R80 2.69511 0.00006 0.00013 -0.00113 -0.00100 2.69411 R81 2.08300 -0.00085 -0.00005 -0.00133 -0.00138 2.08163 R82 2.07757 -0.00083 -0.00012 -0.00055 -0.00067 2.07690 R83 1.83866 0.00070 0.00010 0.00044 0.00054 1.83921 R84 2.66025 0.00053 0.00056 -0.00198 -0.00143 2.65882 R85 2.08264 -0.00035 -0.00021 0.00023 0.00003 2.08266 R86 1.83591 0.00212 -0.00013 0.00299 0.00286 1.83877 R87 1.83194 0.00060 0.00012 0.00052 0.00065 1.83259 R88 1.83585 0.00114 -0.00003 0.00182 0.00179 1.83764 R89 1.82879 0.00051 0.00019 0.00033 0.00052 1.82931 R90 1.83456 0.00046 0.00011 0.00041 0.00052 1.83507 A1 1.80372 0.00378 0.00229 -0.00603 -0.00370 1.80002 A2 1.99484 -0.00013 -0.00070 0.00562 0.00485 1.99968 A3 1.91165 0.00020 -0.00077 0.00136 0.00060 1.91225 A4 1.93213 -0.00208 0.00109 -0.00432 -0.00320 1.92893 A5 1.92161 0.00009 -0.00058 0.00016 -0.00044 1.92117 A6 1.89813 -0.00163 -0.00124 0.00276 0.00154 1.89967 A7 1.96333 -0.00139 -0.00018 0.00046 0.00021 1.96353 A8 1.99805 0.00394 0.00138 -0.01128 -0.00987 1.98818 A9 1.87588 -0.00044 0.00065 0.00298 0.00363 1.87951 A10 1.83598 -0.00199 -0.00242 0.01007 0.00770 1.84367 A11 1.91712 0.00038 -0.00002 0.00098 0.00097 1.91810 A12 1.87107 -0.00051 0.00056 -0.00319 -0.00265 1.86842 A13 2.07040 0.00145 -0.00154 0.01904 0.01750 2.08791 A14 1.95753 0.00010 0.00063 -0.00172 -0.00115 1.95638 A15 1.93818 -0.00199 -0.00072 0.00162 0.00092 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0.02393 0.02143 -2.93996 D88 -1.03159 0.00067 -0.00046 0.01989 0.01951 -1.01208 D89 -3.13457 0.00051 -0.00174 0.02639 0.02469 -3.10989 D90 1.04433 0.00096 -0.00017 0.02079 0.02063 1.06496 D91 3.12933 -0.00120 -0.00014 0.00459 0.00451 3.13383 D92 1.02634 -0.00137 -0.00142 0.01109 0.00968 1.03602 D93 -1.07794 -0.00092 0.00016 0.00549 0.00563 -1.07231 D94 1.01924 0.00063 0.00045 0.01405 0.01453 1.03376 D95 -1.08375 0.00047 -0.00083 0.02055 0.01970 -1.06405 D96 3.09515 0.00092 0.00075 0.01495 0.01565 3.11080 D97 -3.05929 0.00008 -0.00715 0.05392 0.04683 -3.01246 D98 -0.93641 0.00109 -0.00720 0.06443 0.05716 -0.87924 D99 1.14630 -0.00022 -0.00777 0.05842 0.05066 1.19696 D100 -2.75202 -0.00887 -0.00091 -0.11449 -0.11542 -2.86744 D101 1.42486 -0.00698 -0.00201 -0.10332 -0.10532 1.31954 D102 -0.70711 -0.00358 -0.00126 -0.10383 -0.10510 -0.81221 D103 0.97721 0.00279 0.00528 -0.00555 -0.00020 0.97701 D104 -1.13682 0.00008 0.00319 -0.00392 -0.00062 -1.13745 D105 3.05345 0.00172 0.00508 -0.00792 -0.00276 3.05068 D106 -1.10588 -0.00211 -0.00100 -0.02117 -0.02216 -1.12804 D107 1.04304 -0.00104 -0.00077 -0.01960 -0.02035 1.02269 D108 3.13734 -0.00188 -0.00119 -0.02274 -0.02391 3.11343 D109 0.95824 0.00013 0.00092 -0.01780 -0.01688 0.94136 D110 3.10716 0.00119 0.00115 -0.01623 -0.01508 3.09208 D111 -1.08173 0.00035 0.00073 -0.01937 -0.01863 -1.10036 D112 3.00913 -0.00098 -0.00156 -0.01254 -0.01409 2.99504 D113 -1.12514 0.00009 -0.00133 -0.01097 -0.01229 -1.13743 D114 0.96916 -0.00075 -0.00175 -0.01411 -0.01584 0.95332 D115 -0.06880 -0.00000 0.00809 -0.05172 -0.04361 -0.11240 D116 -2.12560 -0.00111 0.00765 -0.05684 -0.04918 -2.17478 D117 1.98887 0.00034 0.00919 -0.05581 -0.04665 1.94222 D118 -2.28332 -0.00012 0.00816 -0.05504 -0.04685 -2.33017 D119 1.94305 -0.00123 0.00772 -0.06015 -0.05242 1.89063 D120 -0.22566 0.00023 0.00925 -0.05912 -0.04989 -0.27555 D121 1.90925 0.00021 0.00891 -0.05670 -0.04780 1.86145 D122 -0.14755 -0.00090 0.00846 -0.06182 -0.05337 -0.20093 D123 -2.31627 0.00055 0.01000 -0.06079 -0.05084 -2.36711 D124 1.00063 0.00020 0.00026 -0.00108 -0.00074 0.99989 D125 -1.13808 0.00018 0.00105 -0.00539 -0.00425 -1.14233 D126 3.12165 -0.00010 -0.00071 0.00420 0.00357 3.12522 D127 -3.06874 0.00050 0.00069 -0.00111 -0.00049 -3.06923 D128 1.07574 0.00048 0.00148 -0.00542 -0.00400 1.07173 D129 -0.94772 0.00020 -0.00028 0.00417 0.00381 -0.94390 D130 -0.98159 -0.00014 0.00113 -0.00850 -0.00738 -0.98898 D131 -3.12030 -0.00016 0.00192 -0.01281 -0.01090 -3.13120 D132 1.13943 -0.00045 0.00016 -0.00322 -0.00308 1.13635 D133 1.00125 -0.00080 -0.00773 0.03836 0.03052 1.03177 D134 -3.13650 -0.00101 -0.00760 0.03938 0.03171 -3.10480 D135 -1.08986 -0.00107 -0.00859 0.04200 0.03336 -1.05650 D136 3.04981 0.00070 -0.00571 0.03156 0.02579 3.07559 D137 -1.08795 0.00049 -0.00559 0.03258 0.02698 -1.06097 D138 0.95869 0.00043 -0.00658 0.03519 0.02863 0.98732 D139 -1.08203 -0.00041 -0.00728 0.03370 0.02638 -1.05565 D140 1.06340 -0.00062 -0.00716 0.03472 0.02757 1.09097 D141 3.11004 -0.00069 -0.00814 0.03734 0.02922 3.13926 D142 3.13885 -0.00046 0.00464 -0.04262 -0.03803 3.10082 D143 1.05613 -0.00057 0.00237 -0.03213 -0.02970 1.02642 D144 -1.06564 -0.00044 0.00317 -0.03367 -0.03050 -1.09615 D145 -3.02300 0.00450 -0.00008 -0.00009 -0.00016 -3.02316 D146 1.15717 0.00525 -0.00078 -0.00053 -0.00129 1.15588 D147 -0.93394 0.00345 0.00022 -0.00866 -0.00843 -0.94237 D148 -0.91644 0.00101 0.00167 -0.01436 -0.01268 -0.92912 D149 -3.01945 0.00176 0.00097 -0.01481 -0.01381 -3.03326 D150 1.17262 -0.00005 0.00197 -0.02294 -0.02095 1.15166 D151 1.19957 -0.00022 -0.00002 -0.00563 -0.00565 1.19392 D152 -0.90344 0.00053 -0.00072 -0.00607 -0.00678 -0.91023 D153 -2.99456 -0.00127 0.00028 -0.01420 -0.01393 -3.00848 D154 2.93188 0.00269 -0.00059 0.00458 0.00401 2.93589 D155 -1.16396 0.00130 -0.00097 0.00200 0.00105 -1.16291 D156 0.85215 0.00146 -0.00064 0.00192 0.00130 0.85345 D157 0.88575 0.00052 -0.00198 0.01318 0.01119 0.89695 D158 3.07310 -0.00087 -0.00236 0.01060 0.00823 3.08133 D159 -1.19397 -0.00071 -0.00203 0.01052 0.00848 -1.18549 D160 -1.21796 0.00034 -0.00069 0.00260 0.00191 -1.21605 D161 0.96938 -0.00106 -0.00107 0.00001 -0.00105 0.96833 D162 2.98549 -0.00089 -0.00074 -0.00006 -0.00080 2.98470 D163 1.20110 -0.00023 -0.00822 0.04047 0.03221 1.23330 D164 -2.93141 0.00241 -0.01040 0.06318 0.05279 -2.87863 D165 -0.86415 0.00040 -0.01011 0.05283 0.04273 -0.82142 D166 -0.90325 -0.00084 -0.00073 0.00292 0.00225 -0.90101 D167 -3.07396 -0.00003 0.00080 -0.00685 -0.00604 -3.07999 D168 1.19794 -0.00008 0.00015 -0.00276 -0.00261 1.19534 D169 -3.03082 -0.00116 -0.00259 0.01161 0.00907 -3.02175 D170 1.08165 -0.00035 -0.00105 0.00183 0.00079 1.08245 D171 -0.92963 -0.00040 -0.00170 0.00593 0.00422 -0.92541 D172 1.11400 -0.00014 -0.00018 0.00363 0.00348 1.11748 D173 -1.05671 0.00068 0.00135 -0.00614 -0.00480 -1.06151 D174 -3.06799 0.00062 0.00070 -0.00205 -0.00137 -3.06936 D175 -2.81230 0.00004 -0.01181 0.08580 0.07404 -2.73827 D176 -0.67912 0.00108 -0.01044 0.07997 0.06949 -0.60963 D177 1.43025 0.00004 -0.01239 0.08930 0.07691 1.50716 D178 -1.17732 0.00045 0.00558 -0.04454 -0.03903 -1.21635 D179 3.01772 -0.00070 0.00404 -0.04245 -0.03833 2.97939 D180 0.99841 -0.00086 0.00442 -0.04536 -0.04095 0.95746 D181 3.11948 0.00014 -0.00230 0.01899 0.01670 3.13618 D182 -1.04662 0.00086 -0.00205 0.01892 0.01688 -1.02975 D183 1.04721 -0.00061 -0.00274 0.01872 0.01597 1.06317 D184 1.02883 -0.00069 -0.00102 0.01226 0.01125 1.04008 D185 -3.07441 0.00612 -0.00118 0.02549 0.02431 -3.05009 D186 -1.03540 0.00205 -0.00193 0.02152 0.01960 -1.01580 D187 0.95911 0.00193 0.00216 -0.08441 -0.08226 0.87686 D188 3.06357 0.00006 0.00279 -0.08901 -0.08622 2.97736 D189 -1.17870 -0.00035 0.00307 -0.09422 -0.09116 -1.26986 D190 -1.17780 0.00041 0.00107 -0.08225 -0.08118 -1.25898 D191 0.92666 -0.00146 0.00170 -0.08685 -0.08514 0.84152 D192 2.96758 -0.00187 0.00198 -0.09206 -0.09009 2.87749 D193 3.04530 0.00321 0.00175 -0.07738 -0.07562 2.96967 D194 -1.13343 0.00135 0.00238 -0.08198 -0.07959 -1.21302 D195 0.90749 0.00094 0.00266 -0.08719 -0.08453 0.82295 D196 -0.91049 -0.00125 0.00118 -0.00392 -0.00273 -0.91322 D197 -3.07887 -0.00073 0.00172 -0.00804 -0.00631 -3.08519 D198 1.09772 -0.00055 0.00246 -0.00926 -0.00679 1.09092 D199 -3.10154 -0.00026 0.00146 -0.00311 -0.00164 -3.10318 D200 1.01326 0.00026 0.00200 -0.00723 -0.00522 1.00804 D201 -1.09333 0.00043 0.00274 -0.00845 -0.00570 -1.09904 D202 1.17429 -0.00037 0.00137 -0.00397 -0.00260 1.17170 D203 -0.99409 0.00014 0.00191 -0.00809 -0.00618 -1.00027 D204 -3.10069 0.00032 0.00265 -0.00931 -0.00666 -3.10735 D205 -1.11868 -0.00072 0.00311 -0.03215 -0.02902 -1.14770 D206 1.05450 -0.00017 0.00336 -0.03359 -0.03024 1.02426 D207 3.10288 -0.00029 0.00305 -0.03100 -0.02794 3.07494 D208 -1.06370 0.00089 0.00879 -0.05241 -0.04355 -1.10725 D209 3.09472 0.00097 0.00777 -0.04396 -0.03612 3.05860 D210 0.98410 0.00103 0.00938 -0.05330 -0.04389 0.94021 D211 -3.14079 0.00038 0.00895 -0.05587 -0.04685 3.09555 D212 1.01763 0.00047 0.00794 -0.04742 -0.03942 0.97821 D213 -1.09300 0.00053 0.00955 -0.05675 -0.04718 -1.14018 D214 1.02090 0.00029 0.01018 -0.06446 -0.05429 0.96660 D215 -1.10387 0.00037 0.00916 -0.05601 -0.04686 -1.15073 D216 3.06869 0.00043 0.01077 -0.06535 -0.05463 3.01406 D217 1.28531 -0.00086 -0.00099 -0.03796 -0.03888 1.24643 D218 -0.82721 0.00004 -0.00175 -0.02767 -0.02937 -0.85658 D219 -2.88395 -0.00153 -0.00141 -0.03724 -0.03862 -2.92256 D220 -2.92191 -0.00031 0.00030 -0.04191 -0.04163 -2.96355 D221 1.24876 0.00058 -0.00046 -0.03163 -0.03212 1.21663 D222 -0.80798 -0.00099 -0.00012 -0.04119 -0.04137 -0.84935 D223 -0.80079 0.00039 -0.00089 -0.03067 -0.03155 -0.83235 D224 -2.91331 0.00129 -0.00164 -0.02039 -0.02204 -2.93535 D225 1.31314 -0.00028 -0.00131 -0.02995 -0.03129 1.28185 D226 0.95625 0.00005 -0.00420 0.03187 0.02756 0.98381 D227 3.06564 0.00141 -0.00365 0.03124 0.02757 3.09321 D228 -1.08767 0.00025 -0.00556 0.03928 0.03373 -1.05394 D229 3.12354 -0.00086 -0.00593 0.04242 0.03641 -3.12323 D230 -1.05025 0.00050 -0.00538 0.04179 0.03642 -1.01383 D231 1.07962 -0.00066 -0.00729 0.04983 0.04258 1.12220 D232 -1.15037 -0.00045 -0.00488 0.03609 0.03115 -1.11921 D233 0.95902 0.00091 -0.00433 0.03546 0.03116 0.99018 D234 3.08890 -0.00025 -0.00624 0.04351 0.03733 3.12622 D235 1.07161 -0.00018 -0.00076 -0.00047 -0.00129 1.07033 D236 -1.09440 -0.00016 0.00035 -0.00981 -0.00941 -1.10381 D237 3.13411 -0.00046 -0.00049 -0.00335 -0.00384 3.13027 D238 -1.06822 0.00062 0.00086 -0.00373 -0.00286 -1.07108 D239 1.04584 0.00154 0.00144 -0.00168 -0.00025 1.04560 D240 -3.13086 0.00020 0.00050 -0.00154 -0.00103 -3.13189 D241 -3.09628 -0.00379 0.00062 -0.04366 -0.04304 -3.13933 D242 1.12576 -0.00221 -0.00152 -0.02930 -0.03082 1.09494 D243 -0.99828 0.00013 0.00049 -0.03432 -0.03382 -1.03211 D244 0.98955 -0.00112 -0.00066 -0.00475 -0.00542 0.98413 D245 -1.17827 -0.00086 -0.00031 -0.00949 -0.00980 -1.18807 D246 2.97983 0.00011 0.00035 -0.00761 -0.00726 2.97257 D247 3.09895 -0.00003 -0.00042 -0.00119 -0.00161 3.09734 D248 0.93113 0.00023 -0.00006 -0.00593 -0.00599 0.92514 D249 -1.19395 0.00120 0.00060 -0.00406 -0.00346 -1.19741 D250 -1.04672 -0.00104 -0.00168 -0.00030 -0.00198 -1.04870 D251 3.06865 -0.00078 -0.00132 -0.00504 -0.00636 3.06229 D252 0.94357 0.00019 -0.00066 -0.00316 -0.00382 0.93974 D253 3.09531 -0.00028 0.00176 -0.01544 -0.01367 3.08163 D254 0.96036 -0.00020 0.00147 -0.01663 -0.01517 0.94518 D255 -1.11867 -0.00008 0.00185 -0.01566 -0.01381 -1.13248 D256 2.87747 -0.00045 0.01122 -0.08979 -0.07867 2.79880 D257 0.78826 -0.00089 0.00829 -0.06958 -0.06121 0.72705 D258 -1.32058 -0.00024 0.01026 -0.08180 -0.07152 -1.39211 D259 3.13902 0.00085 -0.00175 0.02634 0.02458 -3.11959 D260 -1.06656 0.00122 0.00008 0.01476 0.01487 -1.05169 D261 1.07239 -0.00048 -0.00207 0.02221 0.02012 1.09251 D262 0.97777 -0.00016 -0.00125 0.00931 0.00805 0.98583 D263 3.11977 0.00033 -0.00101 0.00986 0.00886 3.12863 D264 -1.05005 -0.00000 -0.00122 0.00857 0.00735 -1.04270 Item Value Threshold Converged? Maximum Force 0.012511 0.002500 NO RMS Force 0.001856 0.001667 NO Maximum Displacement 0.756120 0.010000 NO RMS Displacement 0.129993 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039578 1.165706 -1.572491 2 6 0 0.824202 -0.159701 -1.617579 3 8 0 -0.782259 1.016894 -0.414884 4 6 0 0.924165 2.435870 -1.452254 5 8 0 2.021856 -0.062461 -2.401808 6 6 0 0.036549 -1.325573 -2.211887 7 6 0 -1.883938 1.841720 -0.245700 8 6 0 2.206118 2.322520 -2.273209 9 8 0 0.179847 3.614198 -1.774180 10 6 0 2.880966 0.976729 -1.978841 11 8 0 -0.890750 -1.696646 -1.210515 12 8 0 -2.992774 0.946107 -0.140752 13 6 0 -1.744410 2.691471 1.066936 14 8 0 3.010775 3.444751 -1.973482 15 8 0 3.166643 0.956172 -0.596606 16 6 0 -1.293255 -3.029725 -1.086427 17 6 0 -4.253237 1.511802 0.211188 18 6 0 -2.778391 2.239141 2.092168 19 8 0 -0.432522 2.583906 1.585889 20 6 0 3.870622 -0.171278 -0.058367 21 8 0 -1.306069 -3.341660 0.287828 22 6 0 -2.704344 -3.253726 -1.664940 23 6 0 -4.169782 2.382024 1.496684 24 6 0 -4.889544 2.292454 -0.938579 25 8 0 -2.612522 3.083292 3.227626 26 6 0 3.669710 -0.092206 1.473152 27 6 0 5.365200 -0.104483 -0.421021 28 6 0 -2.145142 -2.437341 1.028198 29 6 0 -3.732122 -2.468695 -0.849734 30 8 0 -2.710968 -2.878973 -3.029702 31 8 0 -5.084154 1.990509 2.523242 32 8 0 -5.025775 1.422713 -2.046401 33 8 0 4.469990 -1.092205 2.125879 34 6 0 2.238844 -0.297698 1.952980 35 6 0 6.156738 -1.136382 0.389749 36 8 0 5.586928 -0.254442 -1.822454 37 6 0 -3.591569 -2.765844 0.641765 38 6 0 -1.806833 -2.604691 2.492987 39 8 0 -5.072878 -2.722541 -1.315891 40 6 0 5.852075 -0.981222 1.888454 41 8 0 1.718969 -1.478018 1.360631 42 8 0 7.524054 -0.978802 0.072456 43 8 0 -4.501675 -1.991505 1.409987 44 8 0 -0.515944 -2.027691 2.675163 45 8 0 6.394326 0.245047 2.314884 46 1 0 -0.590265 1.253708 -2.475974 47 1 0 1.073268 -0.431953 -0.592527 48 1 0 1.186471 2.561103 -0.401039 49 1 0 0.748516 -2.141803 -2.405189 50 1 0 -0.475653 -1.073504 -3.148908 51 1 0 -2.006873 2.509895 -1.102824 52 1 0 1.944406 2.284381 -3.348897 53 1 0 0.049740 3.633038 -2.736945 54 1 0 3.795988 0.837486 -2.560909 55 1 0 -1.963046 3.742596 0.814081 56 1 0 3.860439 3.340434 -2.430145 57 1 0 -0.563975 -3.698602 -1.562638 58 1 0 -4.865770 0.633937 0.433149 59 1 0 -2.610557 1.183911 2.344936 60 1 0 -0.469114 3.033989 2.447475 61 1 0 3.431198 -1.105252 -0.432680 62 1 0 -2.918743 -4.334708 -1.547873 63 1 0 -4.317930 3.448008 1.252800 64 1 0 -4.272067 3.175422 -1.177137 65 1 0 -5.863283 2.677406 -0.582742 66 1 0 -3.294352 2.822196 3.867222 67 1 0 3.993239 0.907335 1.794411 68 1 0 5.744057 0.893553 -0.184452 69 1 0 -1.933378 -1.402351 0.741325 70 1 0 -3.582970 -1.396505 -1.011186 71 1 0 -3.637350 -2.677498 -3.246027 72 1 0 -5.987003 2.203439 2.242591 73 1 0 -5.433699 1.918161 -2.772166 74 1 0 2.283056 -0.384761 3.049682 75 1 0 1.649576 0.594300 1.700741 76 1 0 5.789570 -2.143817 0.116165 77 1 0 5.320806 -1.155004 -2.073048 78 1 0 -3.757779 -3.848850 0.811868 79 1 0 -1.812280 -3.679067 2.736087 80 1 0 -2.578869 -2.099801 3.090442 81 1 0 -5.247852 -3.673002 -1.200760 82 1 0 6.280351 -1.824798 2.453767 83 1 0 0.804375 -1.605442 1.667353 84 1 0 8.038096 -1.590891 0.621590 85 1 0 -5.338157 -2.006576 0.914302 86 1 0 -0.251932 -2.132142 3.600619 87 1 0 6.185752 0.337656 3.258767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1048471 0.0477436 0.0442376 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 7008.3733644403 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.29610441 A.U. after 13 cycles Convg = 0.1024D-08 -V/T = 2.0085 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.043674717 RMS 0.004861660 Step number 9 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.22D-01 RLast= 6.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00149 0.00231 0.00233 0.00317 0.00351 Eigenvalues --- 0.00461 0.00483 0.00488 0.00498 0.00535 Eigenvalues --- 0.00559 0.00752 0.00855 0.01148 0.01219 Eigenvalues --- 0.01242 0.01268 0.01314 0.01322 0.01330 Eigenvalues --- 0.01330 0.01335 0.01335 0.01339 0.01343 Eigenvalues --- 0.01344 0.01347 0.01376 0.01394 0.01401 Eigenvalues --- 0.01449 0.01584 0.01994 0.02305 0.02459 Eigenvalues --- 0.02633 0.02759 0.02853 0.03022 0.03095 Eigenvalues --- 0.03190 0.03409 0.03414 0.03917 0.04082 Eigenvalues --- 0.04121 0.04276 0.04449 0.04501 0.04523 Eigenvalues --- 0.04584 0.04627 0.04649 0.04708 0.04747 Eigenvalues --- 0.04776 0.04815 0.04832 0.04902 0.04968 Eigenvalues --- 0.05123 0.05153 0.05165 0.05231 0.05241 Eigenvalues --- 0.05288 0.05326 0.05344 0.05488 0.05540 Eigenvalues --- 0.05637 0.05681 0.05879 0.05906 0.05934 Eigenvalues --- 0.05990 0.06032 0.06074 0.06172 0.06232 Eigenvalues --- 0.06293 0.06439 0.06447 0.06504 0.06617 Eigenvalues --- 0.06786 0.06883 0.06903 0.07007 0.07117 Eigenvalues --- 0.07179 0.07205 0.07243 0.07329 0.07676 Eigenvalues --- 0.07836 0.07981 0.08270 0.08653 0.08774 Eigenvalues --- 0.08968 0.09163 0.09677 0.09785 0.10366 Eigenvalues --- 0.10489 0.10563 0.10669 0.10772 0.10868 Eigenvalues --- 0.10944 0.11153 0.11352 0.12300 0.13331 Eigenvalues --- 0.13480 0.13529 0.13653 0.13699 0.13906 Eigenvalues --- 0.14938 0.15341 0.15520 0.15774 0.15911 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16034 Eigenvalues --- 0.16060 0.16180 0.16436 0.16550 0.16842 Eigenvalues --- 0.17000 0.17200 0.17375 0.17464 0.17974 Eigenvalues --- 0.18413 0.18796 0.18983 0.19189 0.19483 Eigenvalues --- 0.19632 0.19845 0.20051 0.20236 0.20603 Eigenvalues --- 0.21048 0.21779 0.22200 0.23064 0.23668 Eigenvalues --- 0.24375 0.24895 0.25479 0.25516 0.25832 Eigenvalues --- 0.25942 0.26222 0.26345 0.26445 0.26773 Eigenvalues --- 0.26809 0.26880 0.27008 0.27220 0.27373 Eigenvalues --- 0.27493 0.27558 0.27696 0.28010 0.28845 Eigenvalues --- 0.29378 0.31549 0.33527 0.34165 0.34195 Eigenvalues --- 0.34226 0.34284 0.34286 0.34293 0.34300 Eigenvalues --- 0.34311 0.34316 0.34339 0.34356 0.34382 Eigenvalues --- 0.34387 0.34403 0.34410 0.34432 0.34498 Eigenvalues --- 0.34506 0.34525 0.34562 0.34591 0.34615 Eigenvalues --- 0.34616 0.34686 0.34728 0.34759 0.34867 Eigenvalues --- 0.36003 0.36601 0.37284 0.37506 0.37754 Eigenvalues --- 0.37867 0.38035 0.38106 0.38497 0.38928 Eigenvalues --- 0.38963 0.38998 0.39199 0.39781 0.41091 Eigenvalues --- 0.41255 0.41283 0.41391 0.41415 0.41444 Eigenvalues --- 0.41471 0.41486 0.41589 0.41666 0.41779 Eigenvalues --- 0.41970 0.42195 0.42987 0.48579 0.51079 Eigenvalues --- 0.51122 0.51193 0.51214 0.51218 0.51223 Eigenvalues --- 0.51308 0.51340 0.51347 0.51353 0.51373 Eigenvalues --- 0.51397 0.51472 0.53253 0.78512 1.38273 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.30484 0.69516 Cosine: 0.992 > 0.970 Length: 1.008 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.093 Iteration 1 RMS(Cart)= 0.08913250 RMS(Int)= 0.00078622 Iteration 2 RMS(Cart)= 0.00195301 RMS(Int)= 0.00000794 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000792 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91188 0.00365 -0.00038 0.00344 0.00307 2.91494 R2 2.69749 0.00085 -0.00054 0.00366 0.00312 2.70061 R3 2.93381 -0.00225 -0.00036 0.00153 0.00117 2.93498 R4 2.08789 -0.00114 0.00010 -0.00091 -0.00081 2.08708 R5 2.71151 0.01266 -0.00015 0.00203 0.00188 2.71339 R6 2.88631 0.00705 -0.00029 0.00317 0.00287 2.88918 R7 2.05875 0.00195 0.00010 -0.00006 0.00003 2.05878 R8 2.62029 -0.00023 0.00009 -0.00143 -0.00134 2.61895 R9 2.88468 0.00143 0.00011 -0.00154 -0.00143 2.88325 R10 2.70310 -0.00048 -0.00002 0.00016 0.00013 2.70324 R11 2.06105 -0.00035 -0.00005 0.00045 0.00040 2.06145 R12 2.67040 0.00529 -0.00030 0.00320 0.00290 2.67330 R13 2.67269 0.01194 0.00018 -0.00127 -0.00108 2.67161 R14 2.07912 -0.00029 0.00004 -0.00027 -0.00023 2.07889 R15 2.07345 -0.00000 -0.00004 0.00049 0.00045 2.07390 R16 2.70082 0.00164 -0.00003 -0.00025 -0.00027 2.70055 R17 2.96666 0.00067 -0.00107 0.00847 0.00741 2.97407 R18 2.06684 0.00164 0.00017 -0.00124 -0.00108 2.06576 R19 2.89888 0.00235 -0.00008 0.00100 0.00092 2.89980 R20 2.67028 0.00060 0.00035 -0.00294 -0.00259 2.66769 R21 2.09329 -0.00048 -0.00009 0.00079 0.00070 2.09400 R22 1.83625 -0.00023 -0.00005 0.00022 0.00017 1.83642 R23 2.66753 -0.00387 -0.00012 -0.00076 -0.00088 2.66665 R24 2.06617 -0.00053 0.00006 -0.00059 -0.00053 2.06564 R25 2.64191 0.00508 0.00017 -0.00196 -0.00179 2.64012 R26 2.69420 0.00121 -0.00016 0.00107 0.00090 2.69510 R27 2.88133 0.00045 -0.00024 0.00174 0.00150 2.88283 R28 2.67377 -0.00014 0.00003 -0.00035 -0.00032 2.67345 R29 2.08436 -0.00017 0.00011 -0.00077 -0.00067 2.08369 R30 1.83348 0.00015 -0.00005 0.00017 0.00012 1.83360 R31 2.70992 0.00208 -0.00026 0.00107 0.00081 2.71072 R32 2.66314 0.01313 -0.00045 0.00473 0.00430 2.66743 R33 2.91289 0.00384 -0.00035 0.00234 0.00199 2.91488 R34 2.07528 -0.00033 0.00009 -0.00081 -0.00072 2.07456 R35 2.93775 0.00006 -0.00042 0.00337 0.00295 2.94070 R36 2.88842 0.00038 -0.00003 -0.00018 -0.00021 2.88821 R37 2.06587 0.00040 -0.00000 0.00015 0.00014 2.06601 R38 2.87275 0.00140 -0.00037 0.00309 0.00272 2.87547 R39 2.69203 -0.00006 0.00015 -0.00148 -0.00133 2.69070 R40 2.07489 0.00010 0.00009 -0.00069 -0.00060 2.07429 R41 1.83823 0.00019 -0.00015 0.00103 0.00088 1.83912 R42 2.92277 -0.01064 -0.00037 0.00091 0.00055 2.92332 R43 2.90904 0.00223 -0.00004 0.00041 0.00037 2.90941 R44 2.07484 -0.00074 0.00000 0.00005 0.00006 2.07489 R45 2.71883 0.01090 -0.00053 0.00569 0.00517 2.72400 R46 2.88897 -0.00176 -0.00016 0.00048 0.00032 2.88929 R47 2.67452 0.00004 0.00027 -0.00240 -0.00212 2.67240 R48 2.09427 -0.00082 0.00001 -0.00000 0.00001 2.09428 R49 2.70117 -0.00068 0.00031 -0.00247 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-3.07218 -0.00015 -0.00128 0.00339 0.00211 -3.07008 D71 1.05848 -0.00286 -0.00051 -0.00510 -0.00560 1.05288 D72 -1.05741 0.00175 -0.00127 0.00406 0.00278 -1.05463 D73 -0.93537 -0.00222 -0.00143 0.00298 0.00155 -0.93382 D74 -3.08789 -0.00493 -0.00066 -0.00551 -0.00616 -3.09405 D75 1.07940 -0.00032 -0.00142 0.00365 0.00223 1.08163 D76 3.05467 0.00386 0.00179 -0.01468 -0.01291 3.04177 D77 0.93367 -0.00355 0.00139 -0.01291 -0.01151 0.92216 D78 -1.13947 -0.00089 0.00147 -0.01277 -0.01130 -1.15077 D79 1.10396 0.01598 0.00067 0.01198 0.01266 1.11662 D80 -3.08450 0.01509 0.00046 0.01814 0.01859 -3.06591 D81 -0.94986 0.01243 0.00092 0.01138 0.01231 -0.93756 D82 2.39178 0.02562 0.00468 -0.01136 -0.00668 2.38510 D83 -1.80622 0.02112 0.00430 -0.00358 0.00071 -1.80551 D84 0.35725 0.01149 0.00470 -0.01215 -0.00745 0.34981 D85 -0.91229 0.00070 -0.00089 0.00632 0.00543 -0.90686 D86 1.29007 0.00160 -0.00071 0.00470 0.00399 1.29407 D87 -2.93996 0.00101 -0.00138 0.01049 0.00911 -2.93085 D88 -1.01208 0.00064 -0.00126 0.01081 0.00955 -1.00253 D89 -3.10989 -0.00000 -0.00159 0.01322 0.01163 -3.09825 D90 1.06496 0.00085 -0.00133 0.01216 0.01083 1.07579 D91 3.13383 -0.00051 -0.00029 0.00127 0.00098 3.13481 D92 1.03602 -0.00114 -0.00062 0.00369 0.00306 1.03909 D93 -1.07231 -0.00030 -0.00036 0.00262 0.00226 -1.07006 D94 1.03376 0.00062 -0.00094 0.00826 0.00732 1.04109 D95 -1.06405 -0.00002 -0.00127 0.01068 0.00941 -1.05464 D96 3.11080 0.00083 -0.00101 0.00961 0.00860 3.11940 D97 -3.01246 -0.00029 -0.00302 0.02402 0.02101 -2.99146 D98 -0.87924 0.00046 -0.00368 0.03154 0.02786 -0.85138 D99 1.19696 -0.00049 -0.00326 0.02695 0.02368 1.22064 D100 -2.86744 0.00683 0.00744 -0.03952 -0.03208 -2.89952 D101 1.31954 0.00789 0.00679 -0.03613 -0.02934 1.29019 D102 -0.81221 0.00561 0.00677 -0.03720 -0.03043 -0.84264 D103 0.97701 0.00020 0.00001 0.01336 0.01339 0.99040 D104 -1.13745 0.00333 0.00004 0.01011 0.01014 -1.12731 D105 3.05068 0.00913 0.00018 0.01212 0.01230 3.06298 D106 -1.12804 -0.00903 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0.99989 0.00047 0.00005 -0.00064 -0.00058 0.99931 D125 -1.14233 0.00051 0.00027 -0.00198 -0.00169 -1.14402 D126 3.12522 -0.00009 -0.00023 0.00165 0.00143 3.12664 D127 -3.06923 0.00028 0.00003 0.00010 0.00012 -3.06911 D128 1.07173 0.00032 0.00026 -0.00124 -0.00099 1.07075 D129 -0.94390 -0.00028 -0.00025 0.00238 0.00213 -0.94177 D130 -0.98898 0.00015 0.00048 -0.00428 -0.00381 -0.99278 D131 -3.13120 0.00020 0.00070 -0.00561 -0.00491 -3.13611 D132 1.13635 -0.00040 0.00020 -0.00199 -0.00180 1.13455 D133 1.03177 -0.00077 -0.00197 0.01005 0.00807 1.03984 D134 -3.10480 -0.00119 -0.00204 0.01168 0.00963 -3.09517 D135 -1.05650 -0.00113 -0.00215 0.01139 0.00924 -1.04726 D136 3.07559 0.00088 -0.00166 0.00842 0.00675 3.08234 D137 -1.06097 0.00047 -0.00174 0.01004 0.00830 -1.05267 D138 0.98732 0.00052 -0.00184 0.00976 0.00792 0.99524 D139 -1.05565 -0.00020 -0.00170 0.00739 0.00569 -1.04996 D140 1.09097 -0.00062 -0.00178 0.00902 0.00724 1.09821 D141 3.13926 -0.00057 -0.00188 0.00874 0.00685 -3.13707 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-0.00120 -0.00496 0.03922 0.03426 1.54142 D178 -1.21635 0.00038 0.00251 -0.02115 -0.01863 -1.23498 D179 2.97939 -0.00064 0.00247 -0.02299 -0.02052 2.95888 D180 0.95746 -0.00069 0.00264 -0.02389 -0.02125 0.93621 D181 3.13618 0.00007 -0.00108 0.00964 0.00856 -3.13844 D182 -1.02975 0.00083 -0.00109 0.00940 0.00831 -1.02143 D183 1.06317 -0.00055 -0.00103 0.00894 0.00791 1.07108 D184 1.04008 0.00422 -0.00072 0.00590 0.00518 1.04525 D185 -3.05009 -0.01149 -0.00157 0.00779 0.00623 -3.04387 D186 -1.01580 -0.00162 -0.00126 0.00730 0.00603 -1.00976 D187 0.87686 -0.00189 0.00530 -0.06475 -0.05945 0.81741 D188 2.97736 -0.00244 0.00556 -0.06522 -0.05966 2.91770 D189 -1.26986 0.00069 0.00587 -0.06710 -0.06123 -1.33109 D190 -1.25898 0.00150 0.00523 -0.06229 -0.05706 -1.31604 D191 0.84152 0.00095 0.00549 -0.06276 -0.05727 0.78425 D192 2.87749 0.00408 0.00580 -0.06465 -0.05884 2.81865 D193 2.96967 -0.00151 0.00487 -0.06047 -0.05560 2.91407 D194 -1.21302 -0.00206 0.00513 -0.06094 -0.05581 -1.26883 D195 0.82295 0.00107 0.00545 -0.06283 -0.05738 0.76557 D196 -0.91322 0.00076 0.00018 0.00237 0.00255 -0.91067 D197 -3.08519 0.00084 0.00041 -0.00004 0.00036 -3.08482 D198 1.09092 0.00108 0.00044 0.00080 0.00124 1.09216 D199 -3.10318 -0.00043 0.00011 0.00323 0.00334 -3.09984 D200 1.00804 -0.00034 0.00034 0.00082 0.00116 1.00919 D201 -1.09904 -0.00011 0.00037 0.00166 0.00203 -1.09700 D202 1.17170 -0.00002 0.00017 0.00256 0.00273 1.17443 D203 -1.00027 0.00007 0.00040 0.00015 0.00055 -0.99972 D204 -3.10735 0.00030 0.00043 0.00099 0.00142 -3.10592 D205 -1.14770 -0.00067 0.00187 -0.01649 -0.01462 -1.16233 D206 1.02426 0.00090 0.00195 -0.01702 -0.01507 1.00919 D207 3.07494 -0.00039 0.00180 -0.01588 -0.01408 3.06085 D208 -1.10725 0.00446 0.00281 -0.01731 -0.01449 -1.12174 D209 3.05860 0.00332 0.00233 -0.01421 -0.01187 3.04673 D210 0.94021 0.00379 0.00283 -0.01697 -0.01413 0.92608 D211 3.09555 -0.00030 0.00302 -0.01912 -0.01610 3.07945 D212 0.97821 -0.00144 0.00254 -0.01602 -0.01348 0.96473 D213 -1.14018 -0.00097 0.00304 -0.01878 -0.01574 -1.15592 D214 0.96660 0.00161 0.00350 -0.02139 -0.01789 0.94872 D215 -1.15073 0.00047 0.00302 -0.01829 -0.01527 -1.16600 D216 3.01406 0.00094 0.00352 -0.02105 -0.01753 2.99653 D217 1.24643 0.00480 0.00251 -0.01684 -0.01433 1.23209 D218 -0.85658 0.00230 0.00189 -0.01252 -0.01063 -0.86720 D219 -2.92256 0.00340 0.00249 -0.01749 -0.01500 -2.93757 D220 -2.96355 0.00243 0.00268 -0.01701 -0.01433 -2.97788 D221 1.21663 -0.00006 0.00207 -0.01269 -0.01062 1.20601 D222 -0.84935 0.00104 0.00267 -0.01766 -0.01500 -0.86435 D223 -0.83235 -0.00057 0.00203 -0.01359 -0.01155 -0.84390 D224 -2.93535 -0.00307 0.00142 -0.00927 -0.00785 -2.94320 D225 1.28185 -0.00197 0.00202 -0.01424 -0.01223 1.26962 D226 0.98381 -0.00015 -0.00178 0.02013 0.01835 1.00216 D227 3.09321 0.00144 -0.00178 0.02073 0.01896 3.11217 D228 -1.05394 0.00014 -0.00217 0.02259 0.02043 -1.03351 D229 -3.12323 -0.00182 -0.00235 0.02373 0.02138 -3.10185 D230 -1.01383 -0.00022 -0.00235 0.02434 0.02199 -0.99184 D231 1.12220 -0.00153 -0.00274 0.02620 0.02346 1.14566 D232 -1.11921 -0.00116 -0.00201 0.02173 0.01972 -1.09949 D233 0.99018 0.00043 -0.00201 0.02233 0.02033 1.01051 D234 3.12622 -0.00087 -0.00241 0.02419 0.02180 -3.13517 D235 1.07033 -0.00169 0.00008 -0.00309 -0.00302 1.06730 D236 -1.10381 0.00169 0.00061 -0.00532 -0.00470 -1.10851 D237 3.13027 -0.00119 0.00025 -0.00299 -0.00274 3.12753 D238 -1.07108 -0.00115 0.00018 -0.00238 -0.00220 -1.07328 D239 1.04560 0.00047 0.00002 -0.00045 -0.00043 1.04516 D240 -3.13189 -0.00006 0.00007 -0.00143 -0.00136 -3.13325 D241 -3.13933 0.00002 0.00277 -0.02316 -0.02039 3.12347 D242 1.09494 0.00230 0.00199 -0.01723 -0.01524 1.07970 D243 -1.03211 -0.00212 0.00218 -0.02025 -0.01808 -1.05018 D244 0.98413 0.00008 0.00035 -0.00359 -0.00324 0.98089 D245 -1.18807 -0.00026 0.00063 -0.00641 -0.00577 -1.19384 D246 2.97257 -0.00013 0.00047 -0.00412 -0.00365 2.96892 D247 3.09734 0.00082 0.00010 -0.00088 -0.00078 3.09656 D248 0.92514 0.00049 0.00039 -0.00370 -0.00332 0.92182 D249 -1.19741 0.00062 0.00022 -0.00142 -0.00119 -1.19860 D250 -1.04870 -0.00002 0.00013 -0.00249 -0.00236 -1.05106 D251 3.06229 -0.00035 0.00041 -0.00531 -0.00490 3.05739 D252 0.93974 -0.00022 0.00025 -0.00302 -0.00278 0.93697 D253 3.08163 -0.00019 0.00088 -0.00736 -0.00648 3.07516 D254 0.94518 -0.00034 0.00098 -0.00926 -0.00829 0.93690 D255 -1.13248 -0.00000 0.00089 -0.00769 -0.00680 -1.13928 D256 2.79880 0.00161 0.00507 -0.04234 -0.03728 2.76152 D257 0.72705 -0.00272 0.00394 -0.03425 -0.03030 0.69676 D258 -1.39211 0.00000 0.00461 -0.03895 -0.03433 -1.42644 D259 -3.11959 -0.00035 -0.00158 0.01469 0.01311 -3.10648 D260 -1.05169 0.00526 -0.00096 0.01104 0.01008 -1.04160 D261 1.09251 -0.00325 -0.00130 0.01204 0.01074 1.10326 D262 0.98583 0.00109 -0.00052 0.00431 0.00379 0.98961 D263 3.12863 -0.00091 -0.00057 0.00504 0.00447 3.13310 D264 -1.04270 -0.00024 -0.00047 0.00371 0.00324 -1.03946 Item Value Threshold Converged? Maximum Force 0.043675 0.002500 NO RMS Force 0.004862 0.001667 NO Maximum Displacement 0.501142 0.010000 NO RMS Displacement 0.089048 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061699 1.004677 -1.623836 2 6 0 0.829126 -0.331831 -1.559208 3 8 0 -0.769574 0.961061 -0.462195 4 6 0 0.962183 2.269885 -1.600044 5 8 0 2.031631 -0.310152 -2.343568 6 6 0 0.023134 -1.525954 -2.071020 7 6 0 -1.869945 1.798441 -0.369088 8 6 0 2.234337 2.079642 -2.420616 9 8 0 0.230580 3.431313 -2.002720 10 6 0 2.900852 0.757395 -2.017949 11 8 0 -0.946232 -1.777715 -1.073196 12 8 0 -2.978319 0.915151 -0.185925 13 6 0 -1.733482 2.763796 0.866363 14 8 0 3.048639 3.216429 -2.227047 15 8 0 3.205974 0.858020 -0.643881 16 6 0 -1.358071 -3.083847 -0.797016 17 6 0 -4.241312 1.513931 0.097472 18 6 0 -2.785028 2.420269 1.916831 19 8 0 -0.427956 2.698723 1.407493 20 6 0 3.927664 -0.213255 -0.020030 21 8 0 -1.425576 -3.231756 0.605134 22 6 0 -2.744721 -3.378997 -1.404764 23 6 0 -4.167003 2.514438 1.287038 24 6 0 -4.872667 2.173291 -1.128321 25 8 0 -2.630193 3.371036 2.965368 26 6 0 3.785537 0.025134 1.501824 27 6 0 5.407536 -0.188184 -0.443929 28 6 0 -2.304243 -2.256421 1.200553 29 6 0 -3.804663 -2.514084 -0.722028 30 8 0 -2.690558 -3.157100 -2.800368 31 8 0 -5.104766 2.245211 2.330126 32 8 0 -5.004329 1.199604 -2.144337 33 8 0 4.609573 -0.908073 2.220736 34 6 0 2.375951 -0.122391 2.058161 35 6 0 6.232221 -1.133443 0.438678 36 8 0 5.576513 -0.485064 -1.828737 37 6 0 -3.729482 -2.653480 0.797025 38 6 0 -2.016752 -2.237747 2.685513 39 8 0 -5.125421 -2.812888 -1.218345 40 6 0 5.982369 -0.826429 1.924649 41 8 0 1.807893 -1.316277 1.548238 42 8 0 7.585217 -1.013291 0.056518 43 8 0 -4.685968 -1.823170 1.438313 44 8 0 -0.732060 -1.637635 2.831750 45 8 0 6.542260 0.432594 2.206706 46 1 0 -0.562845 1.028440 -2.534418 47 1 0 1.067013 -0.530648 -0.514792 48 1 0 1.233838 2.465668 -0.561834 49 1 0 0.712335 -2.377523 -2.171305 50 1 0 -0.457800 -1.346396 -3.041010 51 1 0 -1.996958 2.389247 -1.280023 52 1 0 1.962181 1.951323 -3.487077 53 1 0 0.110725 3.393933 -2.966367 54 1 0 3.809766 0.563314 -2.593325 55 1 0 -1.937551 3.789233 0.516143 56 1 0 3.897080 3.062793 -2.672043 57 1 0 -0.612862 -3.803484 -1.160295 58 1 0 -4.853988 0.663865 0.409389 59 1 0 -2.630396 1.394720 2.276288 60 1 0 -0.478545 3.209633 2.234273 61 1 0 3.472767 -1.177979 -0.280699 62 1 0 -2.962986 -4.442088 -1.180263 63 1 0 -4.297848 3.550210 0.929678 64 1 0 -4.254025 3.028653 -1.449808 65 1 0 -5.847641 2.592465 -0.815721 66 1 0 -3.333971 3.188793 3.608714 67 1 0 4.124748 1.049686 1.706771 68 1 0 5.792487 0.828551 -0.327325 69 1 0 -2.092465 -1.261576 0.798426 70 1 0 -3.643702 -1.463927 -0.986431 71 1 0 -3.601496 -2.954902 -3.074597 72 1 0 -5.998103 2.455092 2.018283 73 1 0 -5.402154 1.623091 -2.919712 74 1 0 2.475675 -0.157175 3.154482 75 1 0 1.792699 0.769759 1.793371 76 1 0 5.857179 -2.163222 0.283474 77 1 0 5.315525 -1.410537 -1.971047 78 1 0 -3.884777 -3.715607 1.074650 79 1 0 -2.027860 -3.273146 3.060510 80 1 0 -2.805716 -1.664769 3.192290 81 1 0 -5.311065 -3.746914 -1.017122 82 1 0 6.430793 -1.610659 2.556004 83 1 0 0.913096 -1.416073 1.918794 84 1 0 8.120857 -1.562307 0.649962 85 1 0 -5.489294 -1.884491 0.893244 86 1 0 -0.486329 -1.630769 3.768014 87 1 0 6.371563 0.618541 3.144404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1063651 0.0467539 0.0435369 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6992.9191073471 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.29681967 A.U. after 12 cycles Convg = 0.3588D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015299248 RMS 0.002424407 Step number 10 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.05D-01 RLast= 3.00D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00230 0.00233 0.00266 0.00326 0.00438 Eigenvalues --- 0.00473 0.00483 0.00489 0.00498 0.00560 Eigenvalues --- 0.00585 0.00769 0.00870 0.01212 0.01233 Eigenvalues --- 0.01243 0.01280 0.01314 0.01322 0.01330 Eigenvalues --- 0.01331 0.01335 0.01336 0.01339 0.01343 Eigenvalues --- 0.01345 0.01374 0.01383 0.01399 0.01412 Eigenvalues --- 0.01460 0.01676 0.01996 0.02412 0.02536 Eigenvalues --- 0.02647 0.02848 0.02866 0.03016 0.03098 Eigenvalues --- 0.03215 0.03415 0.03471 0.03905 0.04068 Eigenvalues --- 0.04119 0.04327 0.04452 0.04480 0.04534 Eigenvalues --- 0.04595 0.04626 0.04671 0.04732 0.04764 Eigenvalues --- 0.04782 0.04811 0.04861 0.04925 0.04990 Eigenvalues --- 0.05127 0.05148 0.05179 0.05227 0.05250 Eigenvalues --- 0.05321 0.05337 0.05375 0.05527 0.05558 Eigenvalues --- 0.05652 0.05691 0.05876 0.05915 0.05940 Eigenvalues --- 0.06017 0.06040 0.06081 0.06186 0.06230 Eigenvalues --- 0.06270 0.06440 0.06460 0.06492 0.06616 Eigenvalues --- 0.06786 0.06885 0.06892 0.07003 0.07114 Eigenvalues --- 0.07162 0.07209 0.07225 0.07340 0.07662 Eigenvalues --- 0.07890 0.08219 0.08340 0.08618 0.08826 Eigenvalues --- 0.08962 0.09197 0.09701 0.10197 0.10452 Eigenvalues --- 0.10512 0.10658 0.10709 0.10773 0.10894 Eigenvalues --- 0.10932 0.11121 0.11586 0.12312 0.13450 Eigenvalues --- 0.13498 0.13536 0.13660 0.13691 0.14252 Eigenvalues --- 0.14954 0.15388 0.15414 0.15799 0.15983 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16009 0.16035 0.16052 Eigenvalues --- 0.16111 0.16183 0.16432 0.16539 0.16842 Eigenvalues --- 0.16980 0.17231 0.17441 0.17747 0.18072 Eigenvalues --- 0.18587 0.18790 0.18996 0.19226 0.19596 Eigenvalues --- 0.19651 0.19863 0.20098 0.20238 0.20694 Eigenvalues --- 0.21312 0.22072 0.22195 0.23226 0.24240 Eigenvalues --- 0.24436 0.24912 0.25509 0.25679 0.25899 Eigenvalues --- 0.26144 0.26327 0.26431 0.26509 0.26764 Eigenvalues --- 0.26819 0.26893 0.27023 0.27298 0.27380 Eigenvalues --- 0.27532 0.27600 0.27712 0.28121 0.29152 Eigenvalues --- 0.29700 0.31838 0.34154 0.34192 0.34216 Eigenvalues --- 0.34280 0.34285 0.34292 0.34297 0.34309 Eigenvalues --- 0.34314 0.34333 0.34351 0.34372 0.34382 Eigenvalues --- 0.34396 0.34398 0.34410 0.34476 0.34506 Eigenvalues --- 0.34512 0.34544 0.34561 0.34593 0.34613 Eigenvalues --- 0.34631 0.34698 0.34731 0.34778 0.34865 Eigenvalues --- 0.36546 0.36931 0.37434 0.37653 0.37834 Eigenvalues --- 0.37919 0.38036 0.38249 0.38784 0.38935 Eigenvalues --- 0.38999 0.39199 0.39265 0.40932 0.41158 Eigenvalues --- 0.41273 0.41328 0.41388 0.41418 0.41441 Eigenvalues --- 0.41479 0.41490 0.41600 0.41670 0.41765 Eigenvalues --- 0.42149 0.42198 0.44892 0.51073 0.51114 Eigenvalues --- 0.51192 0.51212 0.51214 0.51220 0.51294 Eigenvalues --- 0.51336 0.51345 0.51353 0.51371 0.51395 Eigenvalues --- 0.51472 0.51769 0.57837 1.13758 1.89945 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.70509 0.29491 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.159 Iteration 1 RMS(Cart)= 0.04676524 RMS(Int)= 0.00037454 Iteration 2 RMS(Cart)= 0.00087850 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000855 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91494 0.00475 -0.00014 0.00356 0.00341 2.91836 R2 2.70061 -0.00094 -0.00015 0.00167 0.00152 2.70213 R3 2.93498 -0.00468 -0.00005 -0.00101 -0.00106 2.93391 R4 2.08708 -0.00089 0.00004 -0.00102 -0.00098 2.08610 R5 2.71339 0.00382 -0.00009 0.00065 0.00057 2.71396 R6 2.88918 0.00234 -0.00014 0.00204 0.00191 2.89109 R7 2.05878 0.00242 -0.00000 0.00015 0.00015 2.05893 R8 2.61895 -0.00060 0.00006 0.00179 0.00185 2.62080 R9 2.88325 0.00094 0.00007 0.00150 0.00157 2.88481 R10 2.70324 -0.00084 -0.00001 -0.00042 -0.00043 2.70281 R11 2.06145 -0.00046 -0.00002 -0.00007 -0.00009 2.06137 R12 2.67330 -0.00055 -0.00014 0.00109 0.00096 2.67426 R13 2.67161 0.00444 0.00005 0.00130 0.00135 2.67296 R14 2.07889 -0.00017 0.00001 -0.00034 -0.00033 2.07856 R15 2.07390 -0.00019 -0.00002 -0.00022 -0.00025 2.07365 R16 2.70055 0.00181 0.00001 0.00076 0.00078 2.70133 R17 2.97407 -0.00108 -0.00035 0.00164 0.00130 2.97536 R18 2.06576 0.00213 0.00005 0.00077 0.00083 2.06659 R19 2.89980 0.00077 -0.00004 0.00152 0.00148 2.90128 R20 2.66769 0.00136 0.00012 0.00041 0.00053 2.66822 R21 2.09400 -0.00062 -0.00003 -0.00060 -0.00063 2.09336 R22 1.83642 -0.00043 -0.00001 0.00025 0.00024 1.83666 R23 2.66665 -0.00292 0.00004 0.00078 0.00082 2.66747 R24 2.06564 -0.00059 0.00002 -0.00017 -0.00014 2.06550 R25 2.64012 0.00152 0.00008 0.00128 0.00137 2.64149 R26 2.69510 0.00062 -0.00004 0.00106 0.00101 2.69611 R27 2.88283 -0.00016 -0.00007 0.00130 0.00123 2.88406 R28 2.67345 0.00005 0.00002 -0.00003 -0.00002 2.67343 R29 2.08369 0.00010 0.00003 -0.00042 -0.00039 2.08330 R30 1.83360 0.00009 -0.00001 0.00037 0.00037 1.83397 R31 2.71072 0.00019 -0.00004 0.00050 0.00046 2.71118 R32 2.66743 0.00512 -0.00020 0.00232 0.00212 2.66956 R33 2.91488 0.00151 -0.00009 -0.00026 -0.00034 2.91454 R34 2.07456 0.00008 0.00003 -0.00033 -0.00030 2.07426 R35 2.94070 -0.00085 -0.00014 0.00047 0.00033 2.94103 R36 2.88821 0.00043 0.00001 0.00077 0.00078 2.88899 R37 2.06601 0.00021 -0.00001 0.00035 0.00035 2.06636 R38 2.87547 0.00088 -0.00013 0.00237 0.00224 2.87771 R39 2.69070 0.00041 0.00006 -0.00015 -0.00009 2.69061 R40 2.07429 0.00046 0.00003 -0.00013 -0.00010 2.07419 R41 1.83912 -0.00021 -0.00004 0.00040 0.00035 1.83947 R42 2.92332 -0.00905 -0.00003 0.00012 0.00008 2.92340 R43 2.90941 0.00225 -0.00002 0.00181 0.00179 2.91119 R44 2.07489 -0.00084 -0.00000 -0.00035 -0.00036 2.07454 R45 2.72400 0.00218 -0.00024 0.00204 0.00179 2.72579 R46 2.88929 -0.00022 -0.00002 0.00049 0.00048 2.88977 R47 2.67240 0.00091 0.00010 0.00006 0.00016 2.67256 R48 2.09428 -0.00091 -0.00000 -0.00088 -0.00088 2.09340 R49 2.69901 -0.00019 0.00010 -0.00053 -0.00043 2.69858 R50 2.08526 -0.00043 0.00000 -0.00051 -0.00051 2.08475 R51 2.67093 0.00067 0.00014 -0.00023 -0.00008 2.67085 R52 2.08532 -0.00016 0.00000 -0.00050 -0.00049 2.08482 R53 2.09069 -0.00044 -0.00004 -0.00041 -0.00045 2.09024 R54 1.83450 0.00036 -0.00001 0.00044 0.00042 1.83493 R55 2.71670 0.00188 -0.00001 0.00095 0.00094 2.71764 R56 2.87723 0.00170 0.00005 0.00188 0.00193 2.87916 R57 2.07593 -0.00008 0.00001 -0.00023 -0.00022 2.07571 R58 2.89851 0.00085 -0.00011 0.00113 0.00102 2.89953 R59 2.69535 0.00015 0.00004 -0.00008 -0.00004 2.69531 R60 2.06623 -0.00007 0.00000 -0.00007 -0.00007 2.06617 R61 2.89800 0.00029 -0.00007 0.00301 0.00292 2.90093 R62 2.85849 0.00530 -0.00000 0.00258 0.00258 2.86107 R63 2.06687 -0.00007 0.00008 -0.00047 -0.00039 2.06648 R64 2.88616 0.00181 0.00000 0.00288 0.00288 2.88903 R65 2.72541 -0.00153 -0.00002 -0.00101 -0.00103 2.72438 R66 2.06893 -0.00054 -0.00003 -0.00004 -0.00007 2.06886 R67 1.83789 -0.00031 -0.00001 0.00029 0.00027 1.83817 R68 1.83152 -0.00018 -0.00000 0.00036 0.00035 1.83187 R69 1.83100 0.00012 -0.00001 0.00047 0.00046 1.83146 R70 2.65834 0.00098 -0.00000 0.00112 0.00113 2.65947 R71 2.67787 0.00121 0.00019 -0.00048 -0.00029 2.67758 R72 2.08134 0.00063 -0.00003 -0.00002 -0.00005 2.08129 R73 2.07546 0.00041 0.00001 -0.00032 -0.00031 2.07515 R74 2.90600 0.00219 -0.00005 0.00015 0.00011 2.90611 R75 2.66651 0.00164 0.00013 0.00049 0.00061 2.66712 R76 2.09171 -0.00055 -0.00002 -0.00058 -0.00060 2.09110 R77 1.83689 -0.00024 -0.00001 0.00028 0.00027 1.83716 R78 2.68283 0.00062 0.00008 -0.00021 -0.00013 2.68270 R79 2.09522 -0.00143 0.00001 -0.00109 -0.00108 2.09413 R80 2.69374 0.00253 0.00002 0.00107 0.00108 2.69483 R81 2.08110 -0.00053 0.00002 -0.00060 -0.00058 2.08052 R82 2.07663 -0.00104 0.00001 -0.00071 -0.00070 2.07593 R83 1.83931 0.00027 -0.00001 0.00039 0.00038 1.83970 R84 2.65785 0.00094 0.00005 0.00080 0.00085 2.65870 R85 2.08274 -0.00031 -0.00000 -0.00049 -0.00049 2.08225 R86 1.83987 0.00381 -0.00005 0.00133 0.00128 1.84115 R87 1.83265 0.00020 -0.00000 0.00040 0.00040 1.83305 R88 1.83818 0.00056 -0.00003 0.00047 0.00045 1.83863 R89 1.82925 0.00095 0.00000 0.00058 0.00058 1.82983 R90 1.83507 0.00016 0.00000 0.00031 0.00031 1.83539 A1 1.80174 0.00566 -0.00008 0.00612 0.00604 1.80777 A2 2.00064 -0.00095 -0.00004 0.00038 0.00033 2.00097 A3 1.91190 0.00008 0.00002 -0.00091 -0.00090 1.91100 A4 1.92800 -0.00559 0.00004 -0.00079 -0.00075 1.92725 A5 1.91974 0.00028 0.00007 -0.00140 -0.00133 1.91840 A6 1.89966 0.00069 0.00000 -0.00309 -0.00309 1.89657 A7 1.96134 -0.00036 0.00010 0.00008 0.00018 1.96152 A8 1.98277 0.00428 0.00025 0.00238 0.00263 1.98541 A9 1.88275 -0.00109 -0.00015 0.00129 0.00114 1.88389 A10 1.84463 -0.00287 -0.00004 0.00004 -0.00001 1.84462 A11 1.92151 0.00088 -0.00016 -0.00163 -0.00179 1.91972 A12 1.86868 -0.00085 -0.00001 -0.00244 -0.00245 1.86623 A13 2.09210 -0.00513 -0.00020 0.00080 0.00060 2.09270 A14 1.95369 0.00248 0.00013 0.00231 0.00243 1.95612 A15 1.93967 -0.00124 -0.00003 -0.00294 -0.00296 1.93670 A16 1.88091 -0.00166 0.00002 -0.00012 -0.00010 1.88081 A17 1.95657 -0.00024 0.00004 -0.00202 -0.00197 1.95459 A18 1.90349 -0.00060 -0.00008 -0.00117 -0.00126 1.90224 A19 1.82301 0.00107 -0.00010 0.00414 0.00404 1.82705 A20 1.98257 -0.00156 -0.00034 0.00027 -0.00006 1.98252 A21 1.83825 0.01458 -0.00007 0.00559 0.00553 1.84378 A22 1.88056 -0.00285 -0.00019 0.00086 0.00067 1.88123 A23 1.98134 -0.00455 -0.00007 -0.00298 -0.00306 1.97829 A24 1.93484 -0.00314 -0.00010 -0.00076 -0.00087 1.93397 A25 1.93101 -0.00511 0.00032 -0.00046 -0.00014 1.93087 A26 1.89718 0.00121 0.00009 -0.00206 -0.00197 1.89521 A27 1.82446 0.00092 0.00008 -0.00194 -0.00187 1.82259 A28 1.93319 0.00136 -0.00006 0.00552 0.00546 1.93865 A29 1.94209 -0.00132 -0.00029 -0.00144 -0.00174 1.94035 A30 1.92385 -0.00087 0.00005 0.00158 0.00162 1.92547 A31 1.92916 0.00003 0.00012 -0.00432 -0.00419 1.92496 A32 1.90998 -0.00010 0.00009 0.00052 0.00061 1.91059 A33 1.90548 0.00021 0.00015 0.00156 0.00170 1.90718 A34 1.88263 -0.00042 -0.00008 0.00196 0.00188 1.88451 A35 1.90420 0.00099 -0.00004 0.00032 0.00027 1.90448 A36 1.99035 0.00058 -0.00009 -0.00165 -0.00175 1.98860 A37 1.83324 -0.00068 0.00003 0.00176 0.00178 1.83503 A38 1.94646 -0.00061 0.00005 -0.00385 -0.00381 1.94266 A39 1.88702 -0.00191 -0.00012 -0.00200 -0.00211 1.88491 A40 1.89966 0.00118 -0.00013 -0.00033 -0.00046 1.89920 A41 1.99413 -0.01024 -0.00028 -0.00300 -0.00327 1.99086 A42 1.82944 0.00253 0.00000 0.00231 0.00231 1.83175 A43 1.86292 0.00643 0.00008 0.00285 0.00293 1.86585 A44 1.95631 -0.00263 0.00009 -0.00288 -0.00280 1.95351 A45 1.92348 0.00230 0.00023 0.00078 0.00102 1.92450 A46 2.10381 -0.00743 -0.00035 -0.00008 -0.00042 2.10339 A47 2.04071 0.00195 0.00014 0.00290 0.00304 2.04375 A48 1.92054 0.00088 -0.00006 0.00320 0.00312 1.92366 A49 1.93057 0.00107 -0.00021 0.00392 0.00372 1.93430 A50 1.88080 -0.00054 0.00007 -0.00039 -0.00031 1.88048 A51 1.94158 -0.00185 -0.00014 -0.00333 -0.00347 1.93811 A52 1.87607 0.00023 0.00009 -0.00075 -0.00067 1.87541 A53 1.91246 0.00022 0.00026 -0.00273 -0.00248 1.90998 A54 1.89020 -0.00135 -0.00003 -0.00204 -0.00207 1.88813 A55 2.07033 0.00008 -0.00004 0.00181 0.00177 2.07210 A56 1.88433 0.00690 -0.00040 0.00421 0.00382 1.88815 A57 1.94551 -0.00337 0.00014 0.00084 0.00097 1.94648 A58 1.92551 0.00023 0.00019 0.00159 0.00178 1.92729 A59 1.90534 -0.00296 -0.00014 -0.00100 -0.00116 1.90418 A60 1.86762 -0.00016 0.00008 -0.00467 -0.00459 1.86303 A61 1.93309 -0.00035 0.00011 -0.00109 -0.00097 1.93212 A62 1.96010 -0.00123 -0.00004 0.00112 0.00107 1.96117 A63 1.96880 -0.00064 -0.00013 -0.00021 -0.00034 1.96846 A64 1.79930 0.00093 0.00002 0.00091 0.00093 1.80023 A65 1.93419 0.00221 0.00015 0.00170 0.00186 1.93604 A66 1.88449 -0.00036 0.00015 -0.00188 -0.00172 1.88277 A67 1.91003 -0.00106 -0.00016 -0.00196 -0.00212 1.90790 A68 1.90402 0.00025 0.00012 0.00272 0.00281 1.90684 A69 1.85643 0.00128 -0.00003 0.00269 0.00267 1.85910 A70 1.91642 -0.00099 -0.00013 -0.00139 -0.00152 1.91490 A71 1.94146 -0.00008 0.00004 -0.00045 -0.00041 1.94105 A72 1.89790 0.00058 -0.00004 0.00108 0.00104 1.89894 A73 1.94701 -0.00103 0.00004 -0.00452 -0.00448 1.94253 A74 1.82640 0.00082 0.00010 0.00061 0.00071 1.82711 A75 1.84060 -0.00474 0.00006 -0.00097 -0.00090 1.83969 A76 1.93017 0.00616 0.00012 0.00069 0.00082 1.93099 A77 1.92249 -0.00038 -0.00001 0.00026 0.00024 1.92273 A78 1.93549 0.00075 0.00003 0.00335 0.00334 1.93883 A79 1.90804 -0.00295 -0.00009 -0.00285 -0.00293 1.90511 A80 1.92535 0.00085 -0.00010 -0.00052 -0.00061 1.92474 A81 1.94826 0.00257 -0.00003 0.00728 0.00721 1.95547 A82 1.91668 0.00136 0.00008 -0.00099 -0.00093 1.91575 A83 1.90115 0.00002 0.00017 0.00241 0.00258 1.90373 A84 1.85541 0.00071 -0.00008 0.00236 0.00230 1.85771 A85 1.95893 -0.00033 -0.00017 -0.00006 -0.00023 1.95871 A86 1.89194 -0.00101 -0.00006 0.00045 0.00040 1.89234 A87 1.93689 -0.00067 0.00006 -0.00406 -0.00401 1.93289 A88 1.89650 0.00113 0.00002 0.00388 0.00389 1.90038 A89 1.98858 -0.00098 0.00002 -0.00268 -0.00266 1.98592 A90 1.92866 -0.00013 0.00003 -0.00024 -0.00022 1.92843 A91 1.85707 0.00006 -0.00019 0.00160 0.00142 1.85848 A92 1.87530 -0.00010 0.00002 0.00060 0.00062 1.87592 A93 1.91303 0.00009 0.00009 -0.00281 -0.00272 1.91031 A94 1.89422 0.00133 -0.00014 0.00237 0.00223 1.89645 A95 1.91397 0.00052 0.00009 0.00074 0.00084 1.91480 A96 1.87641 0.00040 0.00007 0.00118 0.00125 1.87766 A97 1.95712 -0.00102 -0.00002 -0.00219 -0.00222 1.95491 A98 1.96279 -0.00145 -0.00005 -0.00315 -0.00320 1.95959 A99 1.85738 0.00029 0.00005 0.00119 0.00124 1.85862 A100 1.85859 -0.00055 0.00001 -0.00099 -0.00098 1.85761 A101 1.91693 0.00140 0.00012 0.00277 0.00287 1.91980 A102 2.01484 -0.01316 -0.00013 -0.00261 -0.00272 2.01212 A103 1.87433 0.00336 -0.00005 0.00101 0.00095 1.87528 A104 1.85985 0.00591 0.00005 -0.00173 -0.00167 1.85818 A105 1.91254 -0.00175 0.00005 -0.00066 -0.00061 1.91193 A106 1.88396 0.00447 -0.00004 0.00122 0.00118 1.88513 A107 1.92660 0.00054 -0.00004 0.00367 0.00361 1.93020 A108 1.95822 0.00155 -0.00000 -0.00055 -0.00054 1.95768 A109 1.90095 -0.00074 0.00004 -0.00112 -0.00107 1.89988 A110 1.94627 -0.00109 0.00010 -0.00271 -0.00260 1.94367 A111 1.89906 -0.00093 -0.00006 -0.00080 -0.00086 1.89820 A112 1.82904 0.00058 -0.00004 0.00134 0.00130 1.83033 A113 1.85733 -0.00101 0.00016 0.00464 0.00474 1.86207 A114 1.87339 0.00630 0.00002 -0.00043 -0.00038 1.87301 A115 1.92362 -0.00216 0.00005 -0.00175 -0.00169 1.92193 A116 2.02433 -0.00753 -0.00035 -0.00193 -0.00225 2.02209 A117 1.89516 0.00203 0.00002 0.00092 0.00094 1.89610 A118 1.88904 0.00233 0.00011 -0.00148 -0.00139 1.88766 A119 1.93732 -0.00078 0.00003 0.00237 0.00238 1.93971 A120 1.94335 0.00008 -0.00008 -0.00209 -0.00215 1.94120 A121 1.91012 -0.00007 -0.00000 -0.00059 -0.00060 1.90952 A122 1.94813 -0.00078 -0.00007 -0.00132 -0.00139 1.94674 A123 1.89706 0.00152 0.00008 0.00047 0.00056 1.89762 A124 1.82374 0.00014 0.00006 0.00111 0.00116 1.82490 A125 1.84940 0.00127 -0.00006 0.00095 0.00089 1.85029 A126 1.90645 -0.00164 -0.00008 -0.00206 -0.00214 1.90431 A127 1.88852 0.00029 0.00001 -0.00102 -0.00100 1.88752 A128 2.00032 0.00024 -0.00005 0.00259 0.00253 2.00285 A129 1.89787 -0.00247 0.00018 0.00141 0.00159 1.89945 A130 1.85766 0.00221 0.00019 0.00083 0.00101 1.85867 A131 1.90165 0.00108 -0.00014 0.00279 0.00265 1.90430 A132 1.94752 0.00079 -0.00016 -0.00138 -0.00155 1.94597 A133 1.96572 -0.00099 -0.00009 -0.00176 -0.00185 1.96387 A134 1.88991 -0.00040 0.00004 -0.00163 -0.00160 1.88831 A135 1.92372 -0.00022 -0.00001 0.00045 0.00042 1.92415 A136 1.88307 0.00064 -0.00006 0.00201 0.00196 1.88503 A137 1.88650 0.00013 0.00002 0.00061 0.00063 1.88713 A138 1.98285 -0.00036 -0.00005 -0.00148 -0.00153 1.98133 A139 1.84022 0.00031 0.00005 0.00137 0.00142 1.84164 A140 1.94564 -0.00050 0.00006 -0.00292 -0.00286 1.94278 A141 1.88442 -0.00048 -0.00002 -0.00130 -0.00132 1.88310 A142 1.85858 0.00263 0.00037 0.00538 0.00570 1.86428 A143 1.93463 0.00020 -0.00022 0.00033 0.00014 1.93477 A144 1.88842 -0.00084 -0.00001 0.00005 0.00004 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1.89011 A163 1.84047 0.00029 0.00003 0.00044 0.00046 1.84093 A164 1.90816 -0.00374 -0.00028 -0.00250 -0.00277 1.90538 A165 1.87034 -0.00039 -0.00001 -0.00145 -0.00145 1.86888 D1 -2.78809 0.00250 0.00003 -0.00022 -0.00019 -2.78828 D2 1.40180 0.00342 -0.00018 -0.00206 -0.00224 1.39956 D3 -0.66675 0.00263 -0.00021 -0.00133 -0.00154 -0.66830 D4 -0.69030 -0.00108 0.00000 0.00310 0.00311 -0.68720 D5 -2.78360 -0.00016 -0.00020 0.00126 0.00106 -2.78254 D6 1.43103 -0.00095 -0.00024 0.00199 0.00176 1.43279 D7 1.45062 -0.00080 -0.00002 -0.00138 -0.00140 1.44922 D8 -0.64267 0.00013 -0.00022 -0.00323 -0.00345 -0.64612 D9 -2.71123 -0.00066 -0.00026 -0.00249 -0.00275 -2.71398 D10 -2.82324 -0.00159 -0.00063 -0.00411 -0.00474 -2.82798 D11 1.31313 -0.00092 -0.00055 -0.00780 -0.00836 1.30477 D12 -0.78429 0.00161 -0.00063 -0.00256 -0.00319 -0.78748 D13 0.67931 -0.00054 -0.00072 -0.00621 -0.00693 0.67238 D14 2.88191 0.00010 -0.00059 -0.00940 -0.00999 2.87192 D15 -1.41370 -0.00021 -0.00071 -0.00607 -0.00677 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0.02122 -1.13470 D214 0.94872 0.00117 0.00084 0.01980 0.02064 0.96935 D215 -1.16600 0.00045 0.00072 0.02000 0.02070 -1.14530 D216 2.99653 0.00060 0.00082 0.02307 0.02388 3.02041 D217 1.23209 0.00270 0.00067 0.00127 0.00197 1.23407 D218 -0.86720 0.00066 0.00050 0.00007 0.00059 -0.86662 D219 -2.93757 0.00170 0.00071 -0.00177 -0.00104 -2.93860 D220 -2.97788 0.00129 0.00067 0.00568 0.00634 -2.97154 D221 1.20601 -0.00075 0.00050 0.00448 0.00495 1.21096 D222 -0.86435 0.00030 0.00071 0.00264 0.00333 -0.86102 D223 -0.84390 0.00053 0.00054 0.00438 0.00492 -0.83898 D224 -2.94320 -0.00151 0.00037 0.00318 0.00354 -2.93966 D225 1.26962 -0.00046 0.00057 0.00134 0.00191 1.27154 D226 1.00216 -0.00037 -0.00086 -0.00729 -0.00819 0.99397 D227 3.11217 0.00104 -0.00089 -0.00528 -0.00619 3.10597 D228 -1.03351 -0.00015 -0.00096 -0.01045 -0.01142 -1.04493 D229 -3.10185 -0.00143 -0.00101 -0.00923 -0.01025 -3.11210 D230 -0.99184 -0.00002 -0.00103 -0.00721 -0.00825 -1.00010 D231 1.14566 -0.00121 -0.00110 -0.01238 -0.01348 1.13218 D232 -1.09949 -0.00078 -0.00093 -0.00834 -0.00928 -1.10878 D233 1.01051 0.00063 -0.00096 -0.00633 -0.00729 1.00323 D234 -3.13517 -0.00056 -0.00102 -0.01149 -0.01251 3.13551 D235 1.06730 -0.00096 0.00014 -0.00500 -0.00486 1.06244 D236 -1.10851 0.00059 0.00022 -0.00556 -0.00533 -1.11384 D237 3.12753 -0.00091 0.00013 -0.00610 -0.00598 3.12155 D238 -1.07328 -0.00090 0.00010 -0.00179 -0.00169 -1.07496 D239 1.04516 0.00060 0.00002 0.00080 0.00083 1.04599 D240 -3.13325 0.00007 0.00006 -0.00152 -0.00146 -3.13471 D241 3.12347 0.00251 0.00096 -0.00468 -0.00372 3.11975 D242 1.07970 0.00087 0.00072 -0.00576 -0.00504 1.07466 D243 -1.05018 0.00153 0.00085 -0.00133 -0.00048 -1.05067 D244 0.98089 0.00035 0.00015 0.00142 0.00157 0.98246 D245 -1.19384 0.00013 0.00027 0.00075 0.00102 -1.19282 D246 2.96892 0.00012 0.00017 0.00314 0.00331 2.97223 D247 3.09656 0.00076 0.00004 0.00332 0.00336 3.09991 D248 0.92182 0.00054 0.00016 0.00265 0.00280 0.92463 D249 -1.19860 0.00053 0.00006 0.00504 0.00510 -1.19351 D250 -1.05106 0.00013 0.00011 -0.00026 -0.00015 -1.05121 D251 3.05739 -0.00009 0.00023 -0.00094 -0.00071 3.05669 D252 0.93697 -0.00010 0.00013 0.00146 0.00159 0.93855 D253 3.07516 -0.00028 0.00030 -0.00204 -0.00174 3.07342 D254 0.93690 -0.00022 0.00039 -0.00308 -0.00269 0.93421 D255 -1.13928 -0.00002 0.00032 -0.00174 -0.00142 -1.14070 D256 2.76152 0.00091 0.00175 -0.00236 -0.00063 2.76089 D257 0.69676 -0.00196 0.00142 -0.00733 -0.00588 0.69087 D258 -1.42644 0.00013 0.00161 -0.00384 -0.00223 -1.42867 D259 -3.10648 -0.00101 -0.00062 0.00277 0.00215 -3.10433 D260 -1.04160 0.00439 -0.00047 0.00831 0.00782 -1.03378 D261 1.10326 -0.00321 -0.00051 0.00071 0.00022 1.10348 D262 0.98961 0.00076 -0.00018 0.00038 0.00021 0.98982 D263 3.13310 -0.00065 -0.00021 0.00041 0.00019 3.13329 D264 -1.03946 -0.00010 -0.00015 -0.00052 -0.00067 -1.04013 Item Value Threshold Converged? Maximum Force 0.015299 0.002500 NO RMS Force 0.002424 0.001667 NO Maximum Displacement 0.268133 0.010000 NO RMS Displacement 0.046956 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055366 1.063775 -1.597927 2 6 0 0.821788 -0.276828 -1.579743 3 8 0 -0.776781 0.990483 -0.437417 4 6 0 0.957337 2.326082 -1.538978 5 8 0 2.022557 -0.231117 -2.366276 6 6 0 0.014185 -1.455896 -2.125795 7 6 0 -1.870865 1.834182 -0.316756 8 6 0 2.231231 2.160062 -2.363642 9 8 0 0.225234 3.496128 -1.914049 10 6 0 2.895579 0.822879 -2.006289 11 8 0 -0.952913 -1.746942 -1.135471 12 8 0 -2.986170 0.952248 -0.169438 13 6 0 -1.734955 2.760082 0.949448 14 8 0 3.050204 3.286663 -2.131939 15 8 0 3.201855 0.871767 -0.629222 16 6 0 -1.352884 -3.065414 -0.899800 17 6 0 -4.248550 1.545426 0.130679 18 6 0 -2.795190 2.396204 1.985172 19 8 0 -0.434950 2.671206 1.500370 20 6 0 3.934206 -0.215776 -0.046756 21 8 0 -1.397312 -3.269564 0.497333 22 6 0 -2.746778 -3.349053 -1.495892 23 6 0 -4.175389 2.507920 1.351499 24 6 0 -4.877630 2.241374 -1.076428 25 8 0 -2.645231 3.318695 3.059299 26 6 0 3.751272 -0.062520 1.481725 27 6 0 5.422439 -0.139071 -0.437307 28 6 0 -2.274439 -2.331352 1.153837 29 6 0 -3.800530 -2.514411 -0.766892 30 8 0 -2.718931 -3.081336 -2.884301 31 8 0 -5.119052 2.206360 2.380007 32 8 0 -5.018351 1.298169 -2.119562 33 8 0 4.590807 -1.002644 2.174201 34 6 0 2.334418 -0.290109 1.993627 35 6 0 6.255799 -1.099980 0.420850 36 8 0 5.626458 -0.375361 -1.829022 37 6 0 -3.706079 -2.707185 0.746772 38 6 0 -1.971747 -2.392702 2.636014 39 8 0 -5.125507 -2.804102 -1.255723 40 6 0 5.967100 -0.867233 1.913315 41 8 0 1.832375 -1.490074 1.431768 42 8 0 7.613451 -0.927009 0.076090 43 8 0 -4.653679 -1.896513 1.425155 44 8 0 -0.689070 -1.794632 2.811060 45 8 0 6.482467 0.393262 2.266842 46 1 0 -0.569816 1.118370 -2.506109 47 1 0 1.063902 -0.510931 -0.543560 48 1 0 1.229021 2.492537 -0.495720 49 1 0 0.703749 -2.302375 -2.259262 50 1 0 -0.469260 -1.243542 -3.087731 51 1 0 -1.992470 2.453522 -1.209824 52 1 0 1.961367 2.072001 -3.434413 53 1 0 0.110030 3.481802 -2.879007 54 1 0 3.803165 0.649136 -2.590054 55 1 0 -1.927596 3.797314 0.629440 56 1 0 3.898222 3.142132 -2.581197 57 1 0 -0.609986 -3.768190 -1.298605 58 1 0 -4.864687 0.688177 0.415595 59 1 0 -2.643608 1.362915 2.322952 60 1 0 -0.488928 3.160176 2.340318 61 1 0 3.505860 -1.174668 -0.366450 62 1 0 -2.956477 -4.420266 -1.306937 63 1 0 -4.307391 3.554018 1.026988 64 1 0 -4.254274 3.100506 -1.377199 65 1 0 -5.850276 2.657108 -0.753013 66 1 0 -3.357117 3.123755 3.690221 67 1 0 4.048261 0.960926 1.747947 68 1 0 5.779393 0.880852 -0.270577 69 1 0 -2.067283 -1.315681 0.805525 70 1 0 -3.648040 -1.454875 -0.996457 71 1 0 -3.636346 -2.879924 -3.137200 72 1 0 -6.009558 2.430205 2.069201 73 1 0 -5.414517 1.747529 -2.881410 74 1 0 2.405250 -0.356874 3.090688 75 1 0 1.716932 0.582515 1.742418 76 1 0 5.915859 -2.131906 0.210960 77 1 0 5.392710 -1.301067 -2.012248 78 1 0 -3.865536 -3.776592 0.989623 79 1 0 -1.973784 -3.445893 2.956811 80 1 0 -2.756283 -1.851309 3.182068 81 1 0 -5.299577 -3.747273 -1.088747 82 1 0 6.427952 -1.664694 2.518136 83 1 0 0.934164 -1.641661 1.777434 84 1 0 8.149420 -1.487103 0.659140 85 1 0 -5.461576 -1.933542 0.884243 86 1 0 -0.440357 -1.843405 3.745607 87 1 0 6.285696 0.528037 3.208348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1051423 0.0467471 0.0433567 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6977.9963573566 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.29903493 A.U. after 11 cycles Convg = 0.4341D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009757386 RMS 0.001561632 Step number 11 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.94D-01 RLast= 1.50D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00229 0.00232 0.00267 0.00303 0.00416 Eigenvalues --- 0.00462 0.00485 0.00490 0.00496 0.00536 Eigenvalues --- 0.00588 0.00777 0.00855 0.01215 0.01232 Eigenvalues --- 0.01250 0.01290 0.01313 0.01321 0.01330 Eigenvalues --- 0.01333 0.01335 0.01335 0.01342 0.01343 Eigenvalues --- 0.01346 0.01374 0.01393 0.01401 0.01433 Eigenvalues --- 0.01546 0.01886 0.02017 0.02438 0.02586 Eigenvalues --- 0.02692 0.02859 0.02917 0.03034 0.03104 Eigenvalues --- 0.03252 0.03410 0.03469 0.03957 0.04085 Eigenvalues --- 0.04144 0.04355 0.04432 0.04521 0.04570 Eigenvalues --- 0.04602 0.04620 0.04681 0.04727 0.04750 Eigenvalues --- 0.04770 0.04833 0.04907 0.04959 0.05001 Eigenvalues --- 0.05131 0.05158 0.05188 0.05214 0.05225 Eigenvalues --- 0.05298 0.05340 0.05437 0.05539 0.05549 Eigenvalues --- 0.05638 0.05703 0.05868 0.05902 0.05955 Eigenvalues --- 0.06005 0.06029 0.06047 0.06188 0.06226 Eigenvalues --- 0.06310 0.06456 0.06475 0.06533 0.06616 Eigenvalues --- 0.06830 0.06898 0.06915 0.07012 0.07123 Eigenvalues --- 0.07188 0.07211 0.07250 0.07352 0.07745 Eigenvalues --- 0.07883 0.08263 0.08321 0.08624 0.08932 Eigenvalues --- 0.08970 0.09222 0.09875 0.10223 0.10501 Eigenvalues --- 0.10542 0.10708 0.10763 0.10826 0.10907 Eigenvalues --- 0.10950 0.11113 0.11571 0.12406 0.13481 Eigenvalues --- 0.13524 0.13537 0.13678 0.13745 0.14335 Eigenvalues --- 0.14836 0.15441 0.15684 0.15824 0.15985 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16008 0.16012 0.16038 0.16050 Eigenvalues --- 0.16117 0.16230 0.16544 0.16606 0.16975 Eigenvalues --- 0.17251 0.17329 0.17495 0.18050 0.18095 Eigenvalues --- 0.18727 0.18808 0.19009 0.19493 0.19625 Eigenvalues --- 0.19830 0.19997 0.20200 0.20388 0.20738 Eigenvalues --- 0.21370 0.22048 0.22189 0.23236 0.24408 Eigenvalues --- 0.24649 0.25391 0.25533 0.25721 0.25891 Eigenvalues --- 0.26239 0.26397 0.26434 0.26761 0.26783 Eigenvalues --- 0.26863 0.26908 0.27214 0.27361 0.27397 Eigenvalues --- 0.27531 0.27674 0.27845 0.28311 0.29072 Eigenvalues --- 0.29666 0.32022 0.34161 0.34197 0.34215 Eigenvalues --- 0.34282 0.34285 0.34291 0.34295 0.34309 Eigenvalues --- 0.34316 0.34337 0.34353 0.34377 0.34389 Eigenvalues --- 0.34396 0.34407 0.34415 0.34503 0.34507 Eigenvalues --- 0.34514 0.34555 0.34592 0.34595 0.34610 Eigenvalues --- 0.34644 0.34707 0.34740 0.34862 0.35062 Eigenvalues --- 0.36537 0.36944 0.37567 0.37715 0.37807 Eigenvalues --- 0.37917 0.38120 0.38375 0.38827 0.38944 Eigenvalues --- 0.39013 0.39201 0.39309 0.41119 0.41159 Eigenvalues --- 0.41271 0.41348 0.41389 0.41417 0.41431 Eigenvalues --- 0.41486 0.41495 0.41669 0.41705 0.41951 Eigenvalues --- 0.42153 0.42299 0.47590 0.51073 0.51079 Eigenvalues --- 0.51158 0.51193 0.51216 0.51220 0.51288 Eigenvalues --- 0.51334 0.51349 0.51357 0.51373 0.51397 Eigenvalues --- 0.51471 0.53576 0.63599 1.11478 1.89476 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.473 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.42890 -0.54619 -0.45625 0.57355 Cosine: 0.857 > 0.710 Length: 0.764 GDIIS step was calculated using 4 of the last 11 vectors. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.226 Iteration 1 RMS(Cart)= 0.04766055 RMS(Int)= 0.00042276 Iteration 2 RMS(Cart)= 0.00086813 RMS(Int)= 0.00001350 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91836 0.00210 -0.00052 0.00301 0.00249 2.92085 R2 2.70213 -0.00180 -0.00102 0.00008 -0.00094 2.70118 R3 2.93391 -0.00356 -0.00085 -0.00109 -0.00194 2.93197 R4 2.08610 -0.00062 0.00012 -0.00071 -0.00059 2.08551 R5 2.71396 0.00111 -0.00029 -0.00028 -0.00057 2.71339 R6 2.89109 0.00111 -0.00048 0.00159 0.00111 2.89220 R7 2.05893 0.00208 0.00021 0.00075 0.00096 2.05989 R8 2.62080 -0.00173 0.00039 -0.00175 -0.00136 2.61944 R9 2.88481 0.00117 0.00041 0.00016 0.00057 2.88538 R10 2.70281 -0.00063 -0.00009 -0.00032 -0.00041 2.70240 R11 2.06137 -0.00031 -0.00012 -0.00007 -0.00019 2.06118 R12 2.67426 -0.00109 -0.00059 -0.00026 -0.00085 2.67341 R13 2.67296 0.00221 0.00053 -0.00067 -0.00014 2.67282 R14 2.07856 -0.00017 0.00005 -0.00022 -0.00017 2.07839 R15 2.07365 -0.00002 -0.00012 0.00031 0.00019 2.07384 R16 2.70133 0.00174 0.00003 0.00024 0.00027 2.70159 R17 2.97536 -0.00260 -0.00222 0.00095 -0.00127 2.97410 R18 2.06659 0.00180 0.00044 0.00089 0.00133 2.06792 R19 2.90128 0.00045 -0.00004 0.00005 0.00002 2.90130 R20 2.66822 0.00134 0.00082 -0.00023 0.00060 2.66882 R21 2.09336 -0.00047 -0.00026 0.00001 -0.00025 2.09311 R22 1.83666 -0.00057 -0.00009 -0.00032 -0.00040 1.83625 R23 2.66747 -0.00257 -0.00014 -0.00173 -0.00188 2.66559 R24 2.06550 -0.00024 0.00013 -0.00001 0.00012 2.06562 R25 2.64149 -0.00050 0.00053 -0.00221 -0.00169 2.63980 R26 2.69611 0.00002 -0.00025 0.00021 -0.00004 2.69608 R27 2.88406 -0.00052 -0.00041 -0.00024 -0.00065 2.88342 R28 2.67343 0.00023 0.00007 -0.00031 -0.00024 2.67319 R29 2.08330 0.00025 0.00019 0.00004 0.00023 2.08353 R30 1.83397 -0.00008 -0.00007 -0.00023 -0.00030 1.83366 R31 2.71118 -0.00078 -0.00051 -0.00103 -0.00154 2.70964 R32 2.66956 0.00258 -0.00081 0.00052 -0.00031 2.66925 R33 2.91454 0.00053 -0.00080 -0.00172 -0.00250 2.91205 R34 2.07426 0.00009 0.00017 -0.00028 -0.00010 2.07416 R35 2.94103 -0.00105 -0.00090 -0.00040 -0.00129 2.93973 R36 2.88899 -0.00005 0.00002 -0.00073 -0.00071 2.88828 R37 2.06636 0.00028 0.00002 0.00050 0.00052 2.06688 R38 2.87771 -0.00011 -0.00060 0.00023 -0.00038 2.87733 R39 2.69061 0.00039 0.00033 -0.00056 -0.00024 2.69037 R40 2.07419 0.00055 0.00018 0.00012 0.00030 2.07449 R41 1.83947 -0.00046 -0.00029 -0.00010 -0.00040 1.83907 R42 2.92340 -0.00623 -0.00074 -0.00153 -0.00228 2.92113 R43 2.91119 0.00101 0.00009 -0.00017 -0.00009 2.91110 R44 2.07454 -0.00070 -0.00003 -0.00026 -0.00030 2.07424 R45 2.72579 0.00004 -0.00103 0.00164 0.00061 2.72640 R46 2.88977 -0.00030 -0.00028 -0.00061 -0.00089 2.88888 R47 2.67256 0.00074 0.00062 -0.00064 -0.00001 2.67255 R48 2.09340 -0.00069 -0.00006 -0.00026 -0.00032 2.09307 R49 2.69858 0.00022 0.00063 -0.00044 0.00019 2.69877 R50 2.08475 -0.00019 0.00001 0.00000 0.00001 2.08476 R51 2.67085 0.00087 0.00089 -0.00071 0.00018 2.67103 R52 2.08482 0.00001 0.00004 0.00020 0.00023 2.08506 R53 2.09024 -0.00028 -0.00025 0.00037 0.00012 2.09036 R54 1.83493 0.00016 -0.00010 -0.00010 -0.00020 1.83473 R55 2.71764 0.00159 -0.00002 0.00072 0.00071 2.71835 R56 2.87916 0.00173 -0.00001 0.00036 0.00035 2.87951 R57 2.07571 0.00006 0.00004 -0.00001 0.00003 2.07574 R58 2.89953 -0.00002 -0.00063 0.00016 -0.00046 2.89906 R59 2.69531 0.00043 0.00028 0.00007 0.00035 2.69567 R60 2.06617 -0.00006 -0.00000 -0.00008 -0.00008 2.06608 R61 2.90093 -0.00070 -0.00019 0.00131 0.00109 2.90202 R62 2.86107 0.00275 0.00025 -0.00005 0.00020 2.86127 R63 2.06648 0.00049 0.00047 -0.00024 0.00023 2.06671 R64 2.88903 0.00109 0.00004 0.00194 0.00200 2.89103 R65 2.72438 -0.00128 -0.00019 -0.00039 -0.00058 2.72380 R66 2.06886 -0.00041 -0.00020 0.00002 -0.00018 2.06868 R67 1.83817 -0.00046 -0.00014 -0.00034 -0.00048 1.83769 R68 1.83187 -0.00033 -0.00006 -0.00029 -0.00035 1.83152 R69 1.83146 -0.00014 -0.00010 -0.00029 -0.00039 1.83107 R70 2.65947 0.00036 -0.00002 -0.00021 -0.00023 2.65924 R71 2.67758 0.00056 0.00110 -0.00157 -0.00046 2.67712 R72 2.08129 0.00056 -0.00012 0.00062 0.00050 2.08179 R73 2.07515 0.00053 0.00011 0.00031 0.00042 2.07556 R74 2.90611 0.00114 -0.00038 -0.00013 -0.00051 2.90560 R75 2.66712 0.00161 0.00087 -0.00008 0.00078 2.66791 R76 2.09110 -0.00038 -0.00020 0.00002 -0.00017 2.09093 R77 1.83716 -0.00036 -0.00010 -0.00028 -0.00038 1.83678 R78 2.68270 0.00046 0.00038 -0.00080 -0.00042 2.68228 R79 2.09413 -0.00099 -0.00003 -0.00041 -0.00044 2.09369 R80 2.69483 0.00244 0.00024 0.00160 0.00185 2.69667 R81 2.08052 -0.00034 0.00014 -0.00019 -0.00005 2.08047 R82 2.07593 -0.00072 0.00003 -0.00038 -0.00036 2.07557 R83 1.83970 0.00007 -0.00004 -0.00005 -0.00009 1.83961 R84 2.65870 0.00067 0.00029 -0.00031 -0.00001 2.65869 R85 2.08225 -0.00016 -0.00005 0.00001 -0.00004 2.08221 R86 1.84115 0.00356 -0.00028 0.00142 0.00114 1.84229 R87 1.83305 -0.00001 -0.00005 -0.00023 -0.00028 1.83277 R88 1.83863 0.00023 -0.00020 -0.00005 -0.00025 1.83838 R89 1.82983 0.00044 -0.00001 -0.00029 -0.00030 1.82953 R90 1.83539 -0.00003 -0.00004 -0.00027 -0.00030 1.83508 A1 1.80777 0.00313 0.00102 0.00334 0.00436 1.81213 A2 2.00097 -0.00040 -0.00062 0.00318 0.00255 2.00352 A3 1.91100 0.00003 -0.00016 -0.00045 -0.00060 1.91040 A4 1.92725 -0.00358 0.00037 -0.00291 -0.00256 1.92469 A5 1.91840 0.00048 -0.00003 -0.00036 -0.00040 1.91801 A6 1.89657 0.00044 -0.00050 -0.00264 -0.00314 1.89343 A7 1.96152 0.00015 0.00005 0.00096 0.00102 1.96254 A8 1.98541 0.00228 0.00168 0.00089 0.00257 1.98798 A9 1.88389 -0.00069 -0.00045 0.00134 0.00089 1.88478 A10 1.84462 -0.00183 -0.00102 -0.00228 -0.00331 1.84131 A11 1.91972 0.00036 -0.00039 0.00028 -0.00012 1.91960 A12 1.86623 -0.00028 0.00010 -0.00135 -0.00125 1.86498 A13 2.09270 -0.00345 -0.00232 -0.00097 -0.00329 2.08941 A14 1.95612 0.00135 0.00046 0.00140 0.00185 1.95797 A15 1.93670 -0.00093 -0.00042 -0.00242 -0.00284 1.93387 A16 1.88081 -0.00098 0.00031 -0.00057 -0.00025 1.88056 A17 1.95459 0.00045 0.00009 0.00011 0.00020 1.95480 A18 1.90224 -0.00058 -0.00049 -0.00143 -0.00192 1.90032 A19 1.82705 0.00056 0.00002 0.00297 0.00299 1.83004 A20 1.98252 -0.00115 -0.00086 0.00205 0.00120 1.98372 A21 1.84378 0.00917 0.00175 0.00541 0.00716 1.85094 A22 1.88123 -0.00146 -0.00087 0.00187 0.00098 1.88221 A23 1.97829 -0.00355 -0.00163 -0.00287 -0.00449 1.97379 A24 1.93397 -0.00183 -0.00048 0.00128 0.00078 1.93475 A25 1.93087 -0.00307 0.00118 -0.00312 -0.00194 1.92894 A26 1.89521 0.00081 0.00000 -0.00223 -0.00222 1.89299 A27 1.82259 0.00104 0.00050 -0.00006 0.00042 1.82301 A28 1.93865 0.00007 0.00020 0.00104 0.00122 1.93987 A29 1.94035 -0.00068 -0.00192 0.00007 -0.00184 1.93851 A30 1.92547 -0.00066 0.00070 0.00113 0.00187 1.92734 A31 1.92496 0.00035 -0.00012 -0.00215 -0.00229 1.92268 A32 1.91059 -0.00008 0.00061 -0.00004 0.00058 1.91118 A33 1.90718 -0.00040 0.00144 -0.00126 0.00019 1.90737 A34 1.88451 -0.00013 -0.00032 0.00116 0.00084 1.88535 A35 1.90448 0.00083 -0.00025 0.00122 0.00097 1.90545 A36 1.98860 0.00053 -0.00082 -0.00005 -0.00088 1.98772 A37 1.83503 -0.00031 0.00043 0.00136 0.00178 1.83681 A38 1.94266 -0.00048 -0.00042 -0.00239 -0.00281 1.93984 A39 1.88491 -0.00158 -0.00099 -0.00124 -0.00223 1.88268 A40 1.89920 0.00106 -0.00002 -0.00031 -0.00033 1.89887 A41 1.99086 -0.00640 -0.00214 -0.00018 -0.00232 1.98853 A42 1.83175 0.00102 0.00021 0.00012 0.00033 1.83208 A43 1.86585 0.00305 0.00101 -0.00066 0.00036 1.86621 A44 1.95351 -0.00112 -0.00027 -0.00013 -0.00040 1.95311 A45 1.92450 0.00219 0.00113 0.00115 0.00229 1.92679 A46 2.10339 -0.00423 -0.00336 -0.00061 -0.00397 2.09941 A47 2.04375 0.00145 0.00119 0.00213 0.00339 2.04714 A48 1.92366 0.00070 0.00015 0.00285 0.00307 1.92673 A49 1.93430 0.00018 -0.00091 0.00185 0.00093 1.93523 A50 1.88048 -0.00035 0.00041 -0.00058 -0.00018 1.88030 A51 1.93811 -0.00107 -0.00103 -0.00165 -0.00268 1.93543 A52 1.87541 0.00012 0.00038 -0.00099 -0.00062 1.87479 A53 1.90998 0.00045 0.00106 -0.00159 -0.00052 1.90946 A54 1.88813 -0.00097 -0.00048 -0.00112 -0.00160 1.88653 A55 2.07210 0.00113 -0.00084 0.00069 -0.00015 2.07195 A56 1.88815 0.00450 -0.00034 0.00502 0.00470 1.89285 A57 1.94648 -0.00363 0.00064 -0.00256 -0.00191 1.94457 A58 1.92729 0.00116 0.00079 0.00281 0.00360 1.93089 A59 1.90418 -0.00139 -0.00078 -0.00217 -0.00299 1.90119 A60 1.86303 -0.00062 -0.00043 -0.00384 -0.00427 1.85875 A61 1.93212 0.00019 0.00002 0.00073 0.00077 1.93289 A62 1.96117 -0.00117 0.00006 0.00164 0.00174 1.96291 A63 1.96846 -0.00043 -0.00084 0.00073 -0.00012 1.96834 A64 1.80023 0.00079 0.00016 0.00054 0.00070 1.80093 A65 1.93604 0.00186 0.00098 -0.00013 0.00083 1.93688 A66 1.88277 -0.00025 0.00074 -0.00263 -0.00190 1.88086 A67 1.90790 -0.00092 -0.00117 -0.00035 -0.00150 1.90640 A68 1.90684 0.00036 0.00114 0.00154 0.00271 1.90955 A69 1.85910 0.00072 0.00024 0.00158 0.00180 1.86089 A70 1.91490 -0.00073 -0.00098 -0.00055 -0.00153 1.91337 A71 1.94105 0.00008 0.00018 0.00016 0.00033 1.94137 A72 1.89894 0.00027 -0.00007 0.00093 0.00086 1.89980 A73 1.94253 -0.00070 -0.00050 -0.00360 -0.00409 1.93843 A74 1.82711 0.00078 0.00061 0.00019 0.00080 1.82791 A75 1.83969 -0.00418 -0.00021 -0.00267 -0.00287 1.83683 A76 1.93099 0.00496 0.00128 0.00151 0.00279 1.93379 A77 1.92273 -0.00040 -0.00008 0.00013 0.00004 1.92277 A78 1.93883 0.00062 0.00099 0.00142 0.00240 1.94123 A79 1.90511 -0.00152 -0.00136 -0.00045 -0.00180 1.90331 A80 1.92474 0.00028 -0.00064 -0.00005 -0.00068 1.92406 A81 1.95547 0.00137 0.00235 0.00462 0.00693 1.96240 A82 1.91575 0.00031 0.00038 -0.00277 -0.00244 1.91331 A83 1.90373 0.00052 0.00129 0.00068 0.00198 1.90571 A84 1.85771 0.00051 -0.00002 0.00274 0.00275 1.86046 A85 1.95871 -0.00044 -0.00104 0.00103 0.00002 1.95873 A86 1.89234 -0.00032 -0.00028 0.00094 0.00067 1.89301 A87 1.93289 -0.00054 -0.00030 -0.00257 -0.00288 1.93001 A88 1.90038 0.00073 0.00092 0.00207 0.00303 1.90341 A89 1.98592 -0.00075 -0.00018 -0.00221 -0.00241 1.98351 A90 1.92843 0.00002 0.00003 0.00010 0.00013 1.92856 A91 1.85848 -0.00002 -0.00087 0.00169 0.00081 1.85930 A92 1.87592 -0.00008 0.00011 0.00041 0.00051 1.87643 A93 1.91031 0.00014 -0.00003 -0.00182 -0.00184 1.90847 A94 1.89645 0.00072 -0.00059 0.00123 0.00064 1.89709 A95 1.91480 0.00042 0.00063 0.00022 0.00085 1.91566 A96 1.87766 0.00033 0.00063 0.00012 0.00075 1.87841 A97 1.95491 -0.00062 -0.00047 -0.00076 -0.00123 1.95368 A98 1.95959 -0.00102 -0.00068 -0.00156 -0.00224 1.95736 A99 1.85862 0.00021 0.00056 0.00078 0.00134 1.85996 A100 1.85761 -0.00056 -0.00015 -0.00114 -0.00129 1.85631 A101 1.91980 0.00077 0.00123 0.00137 0.00258 1.92238 A102 2.01212 -0.00799 -0.00242 -0.00029 -0.00270 2.00942 A103 1.87528 0.00198 0.00035 -0.00040 -0.00004 1.87524 A104 1.85818 0.00403 0.00036 0.00068 0.00105 1.85923 A105 1.91193 -0.00100 0.00030 -0.00125 -0.00094 1.91099 A106 1.88513 0.00236 0.00023 -0.00022 0.00002 1.88515 A107 1.93020 0.00041 0.00028 0.00131 0.00158 1.93178 A108 1.95768 0.00078 -0.00012 -0.00062 -0.00073 1.95695 A109 1.89988 -0.00046 0.00011 -0.00076 -0.00065 1.89923 A110 1.94367 -0.00049 0.00016 -0.00115 -0.00098 1.94269 A111 1.89820 -0.00074 -0.00048 -0.00012 -0.00059 1.89761 A112 1.83033 0.00042 0.00001 0.00133 0.00134 1.83167 A113 1.86207 -0.00016 0.00223 0.00415 0.00630 1.86837 A114 1.87301 0.00354 0.00023 -0.00246 -0.00221 1.87081 A115 1.92193 -0.00148 0.00017 -0.00158 -0.00139 1.92054 A116 2.02209 -0.00499 -0.00359 -0.00070 -0.00422 2.01786 A117 1.89610 0.00128 0.00029 0.00142 0.00170 1.89780 A118 1.88766 0.00179 0.00075 -0.00093 -0.00019 1.88746 A119 1.93971 -0.00046 -0.00007 0.00231 0.00222 1.94193 A120 1.94120 0.00030 -0.00075 -0.00084 -0.00155 1.93965 A121 1.90952 -0.00028 0.00020 -0.00113 -0.00096 1.90856 A122 1.94674 -0.00068 -0.00054 -0.00098 -0.00152 1.94522 A123 1.89762 0.00102 0.00063 -0.00005 0.00059 1.89822 A124 1.82490 0.00017 0.00062 0.00055 0.00117 1.82607 A125 1.85029 0.00098 -0.00030 0.00110 0.00080 1.85109 A126 1.90431 -0.00133 -0.00077 -0.00090 -0.00166 1.90264 A127 1.88752 0.00030 -0.00005 0.00007 0.00003 1.88754 A128 2.00285 0.00006 -0.00014 0.00087 0.00072 2.00357 A129 1.89945 0.00150 0.00049 0.00289 0.00338 1.90284 A130 1.85867 0.00073 0.00153 -0.00193 -0.00040 1.85828 A131 1.90430 -0.00002 -0.00055 0.00229 0.00174 1.90604 A132 1.94597 -0.00040 -0.00057 -0.00043 -0.00099 1.94498 A133 1.96387 -0.00169 -0.00092 -0.00092 -0.00185 1.96202 A134 1.88831 0.00000 0.00013 -0.00190 -0.00178 1.88653 A135 1.92415 -0.00024 0.00022 0.00068 0.00089 1.92504 A136 1.88503 0.00033 -0.00017 0.00077 0.00061 1.88563 A137 1.88713 0.00015 0.00024 0.00032 0.00056 1.88768 A138 1.98133 -0.00016 -0.00046 -0.00015 -0.00061 1.98072 A139 1.84164 0.00024 0.00044 0.00034 0.00078 1.84242 A140 1.94278 -0.00032 -0.00022 -0.00195 -0.00218 1.94060 A141 1.88310 -0.00045 -0.00026 -0.00059 -0.00084 1.88226 A142 1.86428 0.00155 0.00317 0.00382 0.00692 1.87120 A143 1.93477 0.00001 -0.00148 0.00039 -0.00102 1.93375 A144 1.88846 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0.96935 0.00092 0.00951 0.01870 0.02821 0.99756 D215 -1.14530 0.00036 0.00849 0.01923 0.02770 -1.11760 D216 3.02041 0.00039 0.00986 0.02159 0.03143 3.05184 D217 1.23407 0.00155 0.00561 -0.00988 -0.00424 1.22982 D218 -0.86662 0.00026 0.00415 -0.01005 -0.00588 -0.87249 D219 -2.93860 0.00082 0.00530 -0.01283 -0.00749 -2.94609 D220 -2.97154 0.00080 0.00639 -0.00682 -0.00046 -2.97200 D221 1.21096 -0.00049 0.00493 -0.00698 -0.00209 1.20887 D222 -0.86102 0.00007 0.00608 -0.00976 -0.00370 -0.86473 D223 -0.83898 0.00041 0.00487 -0.00617 -0.00130 -0.84028 D224 -2.93966 -0.00088 0.00341 -0.00634 -0.00294 -2.94260 D225 1.27154 -0.00031 0.00457 -0.00912 -0.00455 1.26699 D226 0.99397 -0.00042 -0.00485 -0.00640 -0.01130 0.98267 D227 3.10597 0.00037 -0.00468 -0.00502 -0.00974 3.09624 D228 -1.04493 -0.00028 -0.00602 -0.00887 -0.01492 -1.05985 D229 -3.11210 -0.00087 -0.00628 -0.00650 -0.01280 -3.12490 D230 -1.00010 -0.00009 -0.00610 -0.00512 -0.01124 -1.01134 D231 1.13218 -0.00073 -0.00745 -0.00896 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0.00322 -1.19029 D250 -1.05121 0.00004 0.00030 -0.00164 -0.00133 -1.05254 D251 3.05669 0.00004 0.00089 -0.00231 -0.00143 3.05526 D252 0.93855 0.00000 0.00072 -0.00005 0.00068 0.93923 D253 3.07342 -0.00029 0.00178 -0.00451 -0.00274 3.07068 D254 0.93421 -0.00011 0.00193 -0.00584 -0.00391 0.93030 D255 -1.14070 -0.00009 0.00183 -0.00478 -0.00295 -1.14365 D256 2.76089 0.00047 0.01112 -0.01272 -0.00161 2.75928 D257 0.69087 -0.00125 0.00817 -0.01608 -0.00789 0.68299 D258 -1.42867 0.00008 0.00996 -0.01384 -0.00388 -1.43256 D259 -3.10433 -0.00065 -0.00332 0.00768 0.00436 -3.09997 D260 -1.03378 0.00299 -0.00144 0.01119 0.00974 -1.02404 D261 1.10348 -0.00192 -0.00287 0.00692 0.00406 1.10754 D262 0.98982 0.00042 -0.00112 0.00079 -0.00033 0.98949 D263 3.13329 -0.00041 -0.00125 0.00131 0.00006 3.13335 D264 -1.04013 -0.00007 -0.00110 0.00013 -0.00098 -1.04111 Item Value Threshold Converged? Maximum Force 0.009757 0.002500 NO RMS Force 0.001562 0.001667 YES Maximum Displacement 0.318622 0.010000 NO RMS Displacement 0.047791 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064456 0.998240 -1.626751 2 6 0 0.831279 -0.342562 -1.569675 3 8 0 -0.754706 0.973423 -0.455615 4 6 0 0.963747 2.262569 -1.627213 5 8 0 2.028860 -0.323328 -2.361595 6 6 0 0.024733 -1.540307 -2.076904 7 6 0 -1.850410 1.817653 -0.365526 8 6 0 2.234578 2.065828 -2.450404 9 8 0 0.224413 3.411532 -2.049474 10 6 0 2.901828 0.743911 -2.044858 11 8 0 -0.969941 -1.783427 -1.101180 12 8 0 -2.958384 0.941778 -0.144042 13 6 0 -1.695732 2.822417 0.835912 14 8 0 3.054756 3.200641 -2.265917 15 8 0 3.209383 0.843421 -0.671828 16 6 0 -1.378394 -3.089757 -0.821793 17 6 0 -4.218869 1.542545 0.148761 18 6 0 -2.734827 2.526774 1.913438 19 8 0 -0.386805 2.772028 1.369995 20 6 0 3.932564 -0.226419 -0.048558 21 8 0 -1.431236 -3.251424 0.580437 22 6 0 -2.771751 -3.381915 -1.411575 23 6 0 -4.128060 2.582883 1.301787 24 6 0 -4.885667 2.150104 -1.085051 25 8 0 -2.572844 3.521306 2.919189 26 6 0 3.727877 -0.024618 1.470276 27 6 0 5.425798 -0.168088 -0.422662 28 6 0 -2.299858 -2.288919 1.213369 29 6 0 -3.815677 -2.503470 -0.721957 30 8 0 -2.737435 -3.174246 -2.810076 31 8 0 -5.049075 2.340371 2.365966 32 8 0 -5.055848 1.135260 -2.054050 33 8 0 4.559929 -0.937267 2.207849 34 6 0 2.303051 -0.240209 1.965522 35 6 0 6.247510 -1.096060 0.481315 36 8 0 5.645964 -0.459477 -1.801603 37 6 0 -3.736819 -2.638882 0.799864 38 6 0 -2.015770 -2.339236 2.699746 39 8 0 -5.141248 -2.792097 -1.208902 40 6 0 5.939330 -0.809973 1.960273 41 8 0 1.828567 -1.483624 1.479992 42 8 0 7.610283 -0.935528 0.149278 43 8 0 -4.668183 -1.776290 1.434846 44 8 0 -0.721513 -1.768791 2.889137 45 8 0 6.448976 0.462746 2.276276 46 1 0 -0.570766 1.020334 -2.528938 47 1 0 1.077137 -0.545672 -0.527321 48 1 0 1.241728 2.473242 -0.593756 49 1 0 0.709519 -2.396952 -2.159792 50 1 0 -0.433848 -1.365753 -3.058530 51 1 0 -1.992570 2.378180 -1.294551 52 1 0 1.961574 1.939190 -3.516362 53 1 0 0.108322 3.354020 -3.012502 54 1 0 3.807599 0.549500 -2.625033 55 1 0 -1.896447 3.836806 0.453337 56 1 0 3.901181 3.036222 -2.710977 57 1 0 -0.640278 -3.813161 -1.191378 58 1 0 -4.819602 0.700905 0.505197 59 1 0 -2.566933 1.521693 2.321761 60 1 0 -0.427180 3.316290 2.175760 61 1 0 3.505000 -1.193744 -0.342303 62 1 0 -2.997194 -4.441472 -1.180691 63 1 0 -4.279155 3.604312 0.913304 64 1 0 -4.274078 2.985616 -1.466225 65 1 0 -5.850249 2.586108 -0.763966 66 1 0 -3.275933 3.368126 3.570986 67 1 0 4.017151 1.008228 1.707140 68 1 0 5.782681 0.856870 -0.290551 69 1 0 -2.066846 -1.281902 0.856002 70 1 0 -3.644018 -1.456483 -0.991610 71 1 0 -3.651693 -2.975169 -3.074994 72 1 0 -5.946150 2.541570 2.059169 73 1 0 -5.474890 1.529577 -2.833667 74 1 0 2.349866 -0.229063 3.066106 75 1 0 1.676775 0.602185 1.642252 76 1 0 5.912440 -2.135554 0.303940 77 1 0 5.414261 -1.391743 -1.949730 78 1 0 -3.931687 -3.692122 1.083115 79 1 0 -2.046369 -3.386942 3.036555 80 1 0 -2.791911 -1.771089 3.230009 81 1 0 -5.327740 -3.726888 -1.011293 82 1 0 6.394564 -1.583689 2.599191 83 1 0 0.926943 -1.623366 1.823462 84 1 0 8.137022 -1.471927 0.762016 85 1 0 -5.469537 -1.808336 0.884213 86 1 0 -0.488377 -1.818030 3.827501 87 1 0 6.238884 0.628954 3.209678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1048859 0.0468521 0.0434154 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6979.8906130060 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.30068433 A.U. after 11 cycles Convg = 0.4509D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007217926 RMS 0.001258998 Step number 12 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.23D-01 RLast= 2.12D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00224 0.00237 0.00253 0.00367 0.00433 Eigenvalues --- 0.00465 0.00486 0.00491 0.00504 0.00550 Eigenvalues --- 0.00655 0.00819 0.00866 0.01179 0.01242 Eigenvalues --- 0.01257 0.01292 0.01311 0.01317 0.01329 Eigenvalues --- 0.01332 0.01335 0.01335 0.01342 0.01342 Eigenvalues --- 0.01346 0.01374 0.01393 0.01402 0.01436 Eigenvalues --- 0.01528 0.01853 0.02030 0.02441 0.02602 Eigenvalues --- 0.02693 0.02862 0.02902 0.03036 0.03096 Eigenvalues --- 0.03167 0.03403 0.03447 0.03947 0.04092 Eigenvalues --- 0.04146 0.04345 0.04409 0.04512 0.04537 Eigenvalues --- 0.04602 0.04626 0.04669 0.04718 0.04753 Eigenvalues --- 0.04770 0.04830 0.04906 0.04936 0.04959 Eigenvalues --- 0.05129 0.05136 0.05182 0.05205 0.05253 Eigenvalues --- 0.05328 0.05369 0.05418 0.05485 0.05547 Eigenvalues --- 0.05664 0.05742 0.05859 0.05878 0.05951 Eigenvalues --- 0.06001 0.06009 0.06065 0.06178 0.06220 Eigenvalues --- 0.06354 0.06460 0.06482 0.06526 0.06620 Eigenvalues --- 0.06835 0.06914 0.06936 0.07014 0.07130 Eigenvalues --- 0.07187 0.07214 0.07325 0.07402 0.07734 Eigenvalues --- 0.07887 0.08243 0.08356 0.08605 0.08913 Eigenvalues --- 0.08973 0.09197 0.09894 0.10292 0.10524 Eigenvalues --- 0.10582 0.10744 0.10784 0.10857 0.10905 Eigenvalues --- 0.11000 0.11129 0.11709 0.12419 0.13504 Eigenvalues --- 0.13509 0.13595 0.13673 0.13767 0.14189 Eigenvalues --- 0.15237 0.15478 0.15564 0.15865 0.15986 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16010 0.16022 0.16046 0.16076 Eigenvalues --- 0.16102 0.16222 0.16556 0.16621 0.17061 Eigenvalues --- 0.17163 0.17311 0.17558 0.17909 0.18110 Eigenvalues --- 0.18703 0.18858 0.19010 0.19444 0.19604 Eigenvalues --- 0.19832 0.19897 0.20203 0.20328 0.20740 Eigenvalues --- 0.21307 0.22113 0.22250 0.23396 0.24419 Eigenvalues --- 0.24702 0.25287 0.25530 0.25809 0.25961 Eigenvalues --- 0.26315 0.26430 0.26487 0.26730 0.26803 Eigenvalues --- 0.26855 0.26910 0.27171 0.27351 0.27424 Eigenvalues --- 0.27532 0.27657 0.27808 0.28162 0.28973 Eigenvalues --- 0.30036 0.31836 0.34118 0.34189 0.34204 Eigenvalues --- 0.34280 0.34287 0.34291 0.34305 0.34308 Eigenvalues --- 0.34316 0.34333 0.34357 0.34377 0.34379 Eigenvalues --- 0.34397 0.34401 0.34411 0.34499 0.34508 Eigenvalues --- 0.34512 0.34556 0.34575 0.34593 0.34616 Eigenvalues --- 0.34649 0.34711 0.34738 0.34866 0.34941 Eigenvalues --- 0.36558 0.37017 0.37553 0.37730 0.37792 Eigenvalues --- 0.37919 0.38229 0.38318 0.38831 0.38953 Eigenvalues --- 0.39020 0.39215 0.39328 0.41064 0.41152 Eigenvalues --- 0.41245 0.41367 0.41396 0.41420 0.41450 Eigenvalues --- 0.41490 0.41529 0.41661 0.41701 0.41799 Eigenvalues --- 0.42135 0.42263 0.46475 0.51069 0.51092 Eigenvalues --- 0.51187 0.51202 0.51217 0.51220 0.51295 Eigenvalues --- 0.51332 0.51351 0.51360 0.51372 0.51398 Eigenvalues --- 0.51472 0.52206 0.61963 1.18047 1.65770 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.10090 -0.20890 -0.30277 -0.08629 0.21292 DIIS coeff's: 0.19401 0.10972 -0.04637 -0.15100 0.19889 DIIS coeff's: -0.06666 0.04556 Cosine: 0.285 > 0.000 Length: 1.792 GDIIS step was calculated using 12 of the last 12 vectors. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.09621272 RMS(Int)= 0.00163684 Iteration 2 RMS(Cart)= 0.00365748 RMS(Int)= 0.00012383 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00012382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92085 0.00144 -0.00048 0.00180 0.00131 2.92216 R2 2.70118 -0.00146 -0.00215 -0.00062 -0.00277 2.69842 R3 2.93197 -0.00253 -0.00191 -0.00222 -0.00412 2.92785 R4 2.08551 -0.00037 -0.00005 -0.00046 -0.00051 2.08500 R5 2.71339 0.00016 -0.00060 0.00028 -0.00031 2.71308 R6 2.89220 0.00040 -0.00057 0.00077 0.00021 2.89241 R7 2.05989 0.00161 0.00048 0.00090 0.00138 2.06127 R8 2.61944 -0.00089 0.00497 -0.00589 -0.00092 2.61853 R9 2.88538 0.00077 0.00277 -0.00205 0.00070 2.88609 R10 2.70240 -0.00050 -0.00047 -0.00016 -0.00064 2.70176 R11 2.06118 -0.00034 -0.00027 -0.00038 -0.00065 2.06052 R12 2.67341 -0.00088 -0.00072 0.00004 -0.00070 2.67271 R13 2.67282 0.00136 0.00346 -0.00210 0.00136 2.67419 R14 2.07839 -0.00023 -0.00009 -0.00024 -0.00032 2.07807 R15 2.07384 0.00010 -0.00082 0.00102 0.00020 2.07404 R16 2.70159 0.00132 0.00093 -0.00026 0.00067 2.70226 R17 2.97410 -0.00258 -0.00818 0.00246 -0.00580 2.96830 R18 2.06792 0.00144 0.00145 0.00116 0.00261 2.07053 R19 2.90130 0.00021 -0.00001 0.00087 0.00088 2.90218 R20 2.66882 0.00136 0.00378 -0.00147 0.00232 2.67113 R21 2.09311 -0.00040 -0.00170 0.00097 -0.00073 2.09238 R22 1.83625 -0.00038 0.00024 -0.00085 -0.00061 1.83564 R23 2.66559 -0.00142 0.00178 -0.00360 -0.00182 2.66376 R24 2.06562 0.00006 0.00037 0.00038 0.00075 2.06637 R25 2.63980 0.00006 0.00508 -0.00573 -0.00065 2.63914 R26 2.69608 -0.00019 0.00013 -0.00094 -0.00084 2.69523 R27 2.88342 -0.00066 -0.00001 -0.00190 -0.00196 2.88146 R28 2.67319 0.00052 0.00064 -0.00040 0.00024 2.67344 R29 2.08353 0.00018 0.00019 0.00035 0.00054 2.08407 R30 1.83366 0.00009 0.00039 -0.00070 -0.00032 1.83335 R31 2.70964 -0.00059 -0.00109 -0.00108 -0.00218 2.70746 R32 2.66925 0.00165 -0.00106 0.00083 -0.00021 2.66905 R33 2.91205 0.00031 -0.00146 -0.00170 -0.00308 2.90896 R34 2.07416 0.00005 0.00040 -0.00030 0.00010 2.07426 R35 2.93973 -0.00112 -0.00259 -0.00085 -0.00337 2.93636 R36 2.88828 0.00010 0.00139 -0.00199 -0.00060 2.88768 R37 2.06688 -0.00014 -0.00002 0.00026 0.00024 2.06712 R38 2.87733 -0.00032 -0.00054 -0.00092 -0.00137 2.87596 R39 2.69037 0.00051 0.00150 -0.00105 0.00045 2.69082 R40 2.07449 0.00060 0.00042 0.00051 0.00093 2.07542 R41 1.83907 -0.00029 -0.00059 -0.00022 -0.00082 1.83826 R42 2.92113 -0.00415 -0.00094 -0.00243 -0.00333 2.91779 R43 2.91110 0.00044 0.00127 -0.00205 -0.00075 2.91035 R44 2.07424 -0.00047 -0.00026 -0.00008 -0.00034 2.07390 R45 2.72640 -0.00099 -0.00388 0.00289 -0.00093 2.72547 R46 2.88888 -0.00030 0.00046 -0.00198 -0.00157 2.88732 R47 2.67255 0.00082 0.00289 -0.00172 0.00116 2.67371 R48 2.09307 -0.00063 -0.00104 0.00039 -0.00066 2.09242 R49 2.69877 0.00043 0.00226 -0.00084 0.00142 2.70019 R50 2.08476 -0.00022 -0.00047 0.00035 -0.00012 2.08464 R51 2.67103 0.00106 0.00368 -0.00167 0.00201 2.67304 R52 2.08506 -0.00012 -0.00059 0.00072 0.00012 2.08518 R53 2.09036 -0.00032 -0.00172 0.00136 -0.00036 2.09000 R54 1.83473 0.00033 0.00020 -0.00036 -0.00015 1.83457 R55 2.71835 0.00109 0.00002 0.00098 0.00101 2.71936 R56 2.87951 0.00167 0.00136 -0.00192 -0.00056 2.87895 R57 2.07574 0.00003 -0.00004 0.00013 0.00008 2.07582 R58 2.89906 -0.00013 -0.00111 -0.00077 -0.00189 2.89718 R59 2.69567 0.00042 0.00105 -0.00008 0.00097 2.69663 R60 2.06608 -0.00002 0.00001 -0.00009 -0.00009 2.06600 R61 2.90202 -0.00039 0.00020 0.00009 0.00022 2.90224 R62 2.86127 0.00195 0.00251 -0.00170 0.00081 2.86208 R63 2.06671 0.00044 0.00170 -0.00070 0.00100 2.06772 R64 2.89103 0.00082 0.00116 0.00016 0.00129 2.89232 R65 2.72380 -0.00109 -0.00151 0.00032 -0.00119 2.72261 R66 2.06868 -0.00042 -0.00075 0.00017 -0.00058 2.06809 R67 1.83769 -0.00023 0.00009 -0.00074 -0.00066 1.83703 R68 1.83152 -0.00016 0.00044 -0.00086 -0.00042 1.83110 R69 1.83107 0.00001 0.00040 -0.00088 -0.00048 1.83059 R70 2.65924 0.00034 0.00172 -0.00194 -0.00025 2.65899 R71 2.67712 0.00103 0.00422 -0.00324 0.00098 2.67810 R72 2.08179 0.00039 -0.00104 0.00156 0.00051 2.08230 R73 2.07556 0.00028 -0.00018 0.00062 0.00044 2.07600 R74 2.90560 0.00096 -0.00071 -0.00015 -0.00090 2.90470 R75 2.66791 0.00150 0.00393 -0.00139 0.00254 2.67045 R76 2.09093 -0.00035 -0.00141 0.00085 -0.00056 2.09037 R77 1.83678 -0.00023 0.00020 -0.00080 -0.00060 1.83618 R78 2.68228 0.00093 0.00175 -0.00107 0.00069 2.68297 R79 2.09369 -0.00078 -0.00092 0.00025 -0.00067 2.09303 R80 2.69667 0.00234 0.00044 0.00224 0.00268 2.69935 R81 2.08047 -0.00034 -0.00002 -0.00006 -0.00009 2.08038 R82 2.07557 -0.00048 -0.00026 -0.00013 -0.00039 2.07518 R83 1.83961 0.00014 0.00033 -0.00041 -0.00008 1.83953 R84 2.65869 0.00088 0.00228 -0.00139 0.00089 2.65958 R85 2.08221 -0.00014 -0.00078 0.00066 -0.00012 2.08209 R86 1.84229 0.00292 -0.00074 0.00204 0.00130 1.84359 R87 1.83277 0.00013 0.00047 -0.00074 -0.00027 1.83250 R88 1.83838 0.00044 -0.00020 -0.00015 -0.00035 1.83803 R89 1.82953 0.00046 0.00076 -0.00103 -0.00027 1.82926 R90 1.83508 0.00013 0.00043 -0.00070 -0.00027 1.83481 A1 1.81213 0.00329 0.00407 0.00603 0.01006 1.82220 A2 2.00352 -0.00051 -0.00313 0.00651 0.00346 2.00698 A3 1.91040 -0.00002 -0.00182 -0.00015 -0.00195 1.90845 A4 1.92469 -0.00368 0.00230 -0.00578 -0.00357 1.92112 A5 1.91801 0.00053 0.00077 -0.00292 -0.00216 1.91584 A6 1.89343 0.00048 -0.00194 -0.00368 -0.00557 1.88786 A7 1.96254 0.00032 0.00163 -0.00088 0.00074 1.96328 A8 1.98798 0.00271 0.00709 -0.00515 0.00193 1.98991 A9 1.88478 -0.00059 -0.00088 0.00277 0.00191 1.88669 A10 1.84131 -0.00210 -0.00661 -0.00141 -0.00798 1.83333 A11 1.91960 0.00001 -0.00225 0.00438 0.00215 1.92175 A12 1.86498 -0.00041 0.00062 0.00057 0.00125 1.86622 A13 2.08941 -0.00384 -0.00464 -0.00700 -0.01163 2.07778 A14 1.95797 0.00135 0.00391 -0.00140 0.00252 1.96049 A15 1.93387 -0.00078 -0.00171 -0.00320 -0.00500 1.92887 A16 1.88056 -0.00092 0.00140 -0.00080 0.00063 1.88119 A17 1.95480 0.00040 -0.00246 0.00471 0.00227 1.95707 A18 1.90032 -0.00055 -0.00289 0.00000 -0.00289 1.89743 A19 1.83004 0.00036 0.00169 0.00068 0.00242 1.83246 A20 1.98372 -0.00123 0.00200 0.00315 0.00515 1.98886 A21 1.85094 0.00722 0.01200 0.00283 0.01480 1.86574 A22 1.88221 -0.00168 -0.00416 0.00337 -0.00075 1.88146 A23 1.97379 -0.00262 -0.00864 -0.00155 -0.01008 1.96371 A24 1.93475 -0.00207 -0.00286 0.00311 0.00022 1.93497 A25 1.92894 -0.00162 0.00402 -0.00474 -0.00078 1.92816 A26 1.89299 0.00075 -0.00073 -0.00261 -0.00323 1.88976 A27 1.82301 0.00097 -0.00100 0.00298 0.00173 1.82474 A28 1.93987 0.00007 0.00349 0.00047 0.00368 1.94356 A29 1.93851 -0.00062 -0.00700 -0.00056 -0.00730 1.93121 A30 1.92734 -0.00058 0.00323 0.00061 0.00456 1.93190 A31 1.92268 0.00055 -0.00185 -0.00018 -0.00220 1.92048 A32 1.91118 -0.00034 0.00265 -0.00304 -0.00042 1.91075 A33 1.90737 -0.00085 0.00532 -0.00306 0.00230 1.90967 A34 1.88535 -0.00016 0.00041 0.00019 0.00058 1.88593 A35 1.90545 0.00096 -0.00088 0.00128 0.00042 1.90586 A36 1.98772 0.00074 -0.00485 0.00237 -0.00252 1.98520 A37 1.83681 -0.00026 0.00345 -0.00058 0.00294 1.83975 A38 1.93984 -0.00040 -0.00327 -0.00027 -0.00355 1.93629 A39 1.88268 -0.00119 -0.00465 0.00049 -0.00415 1.87853 A40 1.89887 0.00120 -0.00139 0.00176 0.00048 1.89935 A41 1.98853 -0.00550 -0.00422 0.00101 -0.00327 1.98526 A42 1.83208 0.00050 0.00084 -0.00149 -0.00061 1.83147 A43 1.86621 0.00214 0.00556 -0.00171 0.00383 1.87004 A44 1.95311 -0.00070 -0.00380 0.00123 -0.00259 1.95051 A45 1.92679 0.00221 0.00255 -0.00064 0.00189 1.92867 A46 2.09941 -0.00557 -0.01458 0.00252 -0.01206 2.08735 A47 2.04714 0.00113 0.00561 0.00019 0.00664 2.05378 A48 1.92673 0.00059 0.00136 0.00141 0.00355 1.93028 A49 1.93523 -0.00009 -0.00139 0.00065 -0.00108 1.93415 A50 1.88030 -0.00026 0.00175 -0.00163 0.00001 1.88031 A51 1.93543 -0.00075 -0.00539 0.00076 -0.00475 1.93068 A52 1.87479 0.00009 0.00169 -0.00145 0.00010 1.87489 A53 1.90946 0.00046 0.00210 0.00012 0.00236 1.91182 A54 1.88653 -0.00066 -0.00305 0.00065 -0.00240 1.88413 A55 2.07195 0.00107 -0.00118 -0.00234 -0.00351 2.06844 A56 1.89285 0.00293 -0.00106 0.00990 0.00894 1.90179 A57 1.94457 -0.00196 0.00549 -0.00779 -0.00222 1.94235 A58 1.93089 0.00047 0.00135 0.00196 0.00330 1.93419 A59 1.90119 -0.00086 -0.00097 -0.00214 -0.00290 1.89830 A60 1.85875 -0.00064 -0.00360 -0.00285 -0.00650 1.85226 A61 1.93289 0.00016 -0.00192 0.00132 -0.00070 1.93219 A62 1.96291 -0.00093 -0.00006 0.00093 0.00153 1.96444 A63 1.96834 -0.00081 -0.00360 0.00020 -0.00376 1.96458 A64 1.80093 0.00069 0.00106 0.00048 0.00153 1.80245 A65 1.93688 0.00198 0.00540 -0.00091 0.00436 1.94124 A66 1.88086 -0.00031 0.00282 -0.00301 -0.00045 1.88041 A67 1.90640 -0.00075 -0.00608 0.00232 -0.00357 1.90283 A68 1.90955 0.00025 0.00506 -0.00071 0.00510 1.91464 A69 1.86089 0.00043 0.00300 -0.00055 0.00212 1.86302 A70 1.91337 -0.00055 -0.00445 0.00041 -0.00418 1.90919 A71 1.94137 0.00013 0.00003 0.00157 0.00138 1.94275 A72 1.89980 0.00020 -0.00002 0.00053 0.00042 1.90022 A73 1.93843 -0.00046 -0.00365 -0.00127 -0.00481 1.93363 A74 1.82791 0.00078 0.00281 -0.00021 0.00261 1.83052 A75 1.83683 -0.00315 0.00107 -0.00096 0.00004 1.83687 A76 1.93379 0.00377 0.00378 -0.00004 0.00371 1.93749 A77 1.92277 -0.00047 0.00041 -0.00098 -0.00056 1.92221 A78 1.94123 0.00066 0.00221 0.00169 0.00409 1.94532 A79 1.90331 -0.00120 -0.00346 -0.00073 -0.00421 1.89910 A80 1.92406 0.00018 -0.00391 0.00090 -0.00305 1.92101 A81 1.96240 0.00090 0.01100 0.00250 0.01372 1.97612 A82 1.91331 0.00016 0.00349 -0.00449 -0.00099 1.91232 A83 1.90571 0.00073 0.00642 -0.00144 0.00489 1.91060 A84 1.86046 0.00015 -0.00002 0.00225 0.00224 1.86270 A85 1.95873 -0.00045 -0.00508 0.00261 -0.00232 1.95640 A86 1.89301 -0.00026 -0.00144 0.00124 -0.00013 1.89288 A87 1.93001 -0.00031 -0.00334 -0.00022 -0.00351 1.92650 A88 1.90341 0.00049 0.00527 -0.00189 0.00430 1.90771 A89 1.98351 -0.00053 -0.00125 -0.00236 -0.00389 1.97962 A90 1.92856 0.00010 -0.00016 0.00142 0.00119 1.92975 A91 1.85930 -0.00016 -0.00255 0.00135 -0.00161 1.85768 A92 1.87643 -0.00003 0.00064 0.00085 0.00131 1.87774 A93 1.90847 0.00015 -0.00205 0.00076 -0.00110 1.90738 A94 1.89709 0.00014 -0.00078 -0.00005 -0.00085 1.89624 A95 1.91566 0.00046 0.00288 -0.00054 0.00235 1.91800 A96 1.87841 0.00045 0.00363 -0.00117 0.00246 1.88088 A97 1.95368 -0.00035 -0.00347 0.00136 -0.00210 1.95158 A98 1.95736 -0.00076 -0.00478 0.00041 -0.00435 1.95301 A99 1.85996 0.00012 0.00281 -0.00011 0.00280 1.86276 A100 1.85631 -0.00037 -0.00092 -0.00069 -0.00161 1.85470 A101 1.92238 0.00046 0.00529 -0.00153 0.00386 1.92623 A102 2.00942 -0.00586 -0.00551 -0.00237 -0.00795 2.00147 A103 1.87524 0.00156 0.00126 0.00097 0.00226 1.87749 A104 1.85923 0.00315 0.00061 0.00052 0.00112 1.86034 A105 1.91099 -0.00072 -0.00045 0.00018 -0.00025 1.91075 A106 1.88515 0.00150 -0.00133 0.00236 0.00109 1.88624 A107 1.93178 0.00017 0.00234 -0.00080 0.00162 1.93340 A108 1.95695 0.00047 -0.00107 -0.00021 -0.00135 1.95559 A109 1.89923 -0.00030 0.00025 -0.00109 -0.00083 1.89840 A110 1.94269 -0.00006 -0.00087 0.00184 0.00092 1.94361 A111 1.89761 -0.00055 -0.00171 -0.00010 -0.00181 1.89580 A112 1.83167 0.00024 0.00095 0.00035 0.00132 1.83299 A113 1.86837 -0.00025 0.00832 0.00086 0.00913 1.87750 A114 1.87081 0.00218 0.00098 -0.00308 -0.00214 1.86866 A115 1.92054 -0.00077 0.00025 -0.00015 0.00015 1.92069 A116 2.01786 -0.00331 -0.01289 0.00016 -0.01268 2.00518 A117 1.89780 0.00092 0.00132 0.00167 0.00300 1.90081 A118 1.88746 0.00123 0.00225 0.00046 0.00275 1.89022 A119 1.94193 -0.00054 -0.00021 0.00111 0.00092 1.94285 A120 1.93965 0.00037 -0.00343 0.00076 -0.00259 1.93706 A121 1.90856 -0.00004 0.00050 0.00082 0.00125 1.90981 A122 1.94522 -0.00056 -0.00268 -0.00064 -0.00333 1.94189 A123 1.89822 0.00076 0.00259 -0.00051 0.00210 1.90032 A124 1.82607 0.00006 0.00360 -0.00170 0.00189 1.82796 A125 1.85109 0.00064 -0.00128 0.00174 0.00046 1.85155 A126 1.90264 -0.00108 -0.00446 0.00098 -0.00348 1.89916 A127 1.88754 0.00047 -0.00191 0.00293 0.00102 1.88856 A128 2.00357 -0.00011 0.00034 0.00021 0.00060 2.00416 A129 1.90284 0.00189 0.00439 -0.00146 0.00294 1.90578 A130 1.85828 0.00070 0.00690 -0.00354 0.00335 1.86162 A131 1.90604 -0.00058 -0.00110 0.00123 0.00012 1.90616 A132 1.94498 -0.00050 -0.00455 0.00416 -0.00030 1.94468 A133 1.96202 -0.00148 -0.00457 0.00071 -0.00381 1.95821 A134 1.88653 0.00007 -0.00071 -0.00134 -0.00196 1.88457 A135 1.92504 -0.00010 0.00107 -0.00052 0.00059 1.92563 A136 1.88563 0.00014 0.00093 -0.00048 0.00042 1.88605 A137 1.88768 0.00011 0.00134 -0.00041 0.00093 1.88861 A138 1.98072 -0.00009 -0.00339 0.00202 -0.00139 1.97933 A139 1.84242 0.00010 0.00291 -0.00124 0.00172 1.84414 A140 1.94060 -0.00016 -0.00271 0.00054 -0.00217 1.93843 A141 1.88226 -0.00036 -0.00223 0.00072 -0.00150 1.88075 A142 1.87120 0.00112 0.01179 0.00010 0.01185 1.88306 A143 1.93375 0.00027 -0.00457 0.00233 -0.00211 1.93164 A144 1.88849 -0.00032 0.00060 -0.00030 0.00023 1.88872 A145 1.93627 -0.00034 -0.00003 -0.00237 -0.00244 1.93383 A146 1.90645 -0.00067 -0.00441 0.00116 -0.00319 1.90327 A147 1.92616 -0.00005 -0.00311 -0.00084 -0.00396 1.92220 A148 1.86207 0.00714 0.00996 -0.00008 0.00987 1.87194 A149 1.90364 -0.00023 0.00179 0.00285 0.00465 1.90829 A150 1.90092 -0.00147 -0.00309 0.00137 -0.00171 1.89921 A151 1.94445 -0.00259 -0.00220 -0.00111 -0.00327 1.94118 A152 1.94986 -0.00318 -0.00440 -0.00351 -0.00787 1.94199 A153 1.90173 0.00047 -0.00200 0.00066 -0.00125 1.90048 A154 1.87537 -0.00089 -0.00343 0.00101 -0.00242 1.87295 A155 1.92716 -0.00100 0.00022 0.00036 0.00062 1.92778 A156 1.97948 -0.00006 -0.00325 0.00146 -0.00181 1.97767 A157 1.81260 0.00047 0.00262 -0.00024 0.00238 1.81498 A158 1.88784 0.00108 0.00263 -0.00135 0.00126 1.88910 A159 1.92228 -0.00018 -0.00034 -0.00015 -0.00053 1.92175 A160 1.93405 -0.00038 -0.00192 -0.00004 -0.00196 1.93209 A161 1.89106 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-1.17217 D195 0.82517 -0.00018 0.04977 -0.01459 0.03520 0.86036 D196 -0.90304 0.00052 0.00313 0.00010 0.00319 -0.89985 D197 -3.07710 0.00061 0.00603 -0.00175 0.00426 -3.07285 D198 1.10377 0.00065 0.00798 -0.00189 0.00608 1.10986 D199 -3.09178 -0.00016 0.00348 -0.00038 0.00306 -3.08872 D200 1.01734 -0.00008 0.00638 -0.00224 0.00413 1.02147 D201 -1.08497 -0.00004 0.00833 -0.00237 0.00595 -1.07901 D202 1.18216 -0.00009 0.00381 -0.00178 0.00202 1.18418 D203 -0.99190 -0.00000 0.00671 -0.00363 0.00309 -0.98881 D204 -3.09421 0.00004 0.00866 -0.00376 0.00491 -3.08930 D205 -1.16783 -0.00013 0.01632 -0.01491 0.00141 -1.16642 D206 1.00682 0.00040 0.01795 -0.01472 0.00323 1.01005 D207 3.05648 -0.00015 0.01601 -0.01371 0.00231 3.05879 D208 -1.07672 0.00113 0.02826 0.00840 0.03659 -1.04013 D209 3.09130 0.00067 0.02353 0.00985 0.03332 3.12463 D210 0.97755 0.00077 0.02975 0.00966 0.03934 1.01689 D211 3.12376 0.00059 0.02910 0.01160 0.04066 -3.11877 D212 1.00860 0.00014 0.02438 0.01305 0.03739 1.04599 D213 -1.10515 0.00024 0.03059 0.01286 0.04341 -1.06174 D214 0.99756 0.00057 0.03396 0.00960 0.04355 1.04111 D215 -1.11760 0.00011 0.02923 0.01105 0.04028 -1.07732 D216 3.05184 0.00021 0.03545 0.01086 0.04630 3.09814 D217 1.22982 0.00122 0.00757 0.00963 0.01721 1.24703 D218 -0.87249 0.00031 0.00333 0.00942 0.01275 -0.85975 D219 -2.94609 0.00073 0.00638 0.00616 0.01255 -2.93354 D220 -2.97200 0.00041 0.01082 0.00859 0.01940 -2.95259 D221 1.20887 -0.00049 0.00657 0.00838 0.01494 1.22381 D222 -0.86473 -0.00007 0.00963 0.00512 0.01475 -0.84998 D223 -0.84028 0.00029 0.00550 0.01123 0.01674 -0.82354 D224 -2.94260 -0.00061 0.00126 0.01102 0.01228 -2.93032 D225 1.26699 -0.00020 0.00431 0.00776 0.01208 1.27907 D226 0.98267 -0.00032 -0.01769 0.00291 -0.01485 0.96782 D227 3.09624 0.00052 -0.01570 0.00442 -0.01135 3.08489 D228 -1.05985 -0.00021 -0.02251 0.00260 -0.01997 -1.07982 D229 -3.12490 -0.00065 -0.02424 0.00425 -0.02002 3.13827 D230 -1.01134 0.00019 -0.02225 0.00577 -0.01652 -1.02785 D231 1.11577 -0.00054 -0.02906 0.00395 -0.02514 1.09063 D232 -1.12066 -0.00043 -0.01986 0.00154 -0.01835 -1.13901 D233 0.99290 0.00041 -0.01787 0.00305 -0.01485 0.97805 D234 3.12001 -0.00032 -0.02468 0.00123 -0.02347 3.09653 D235 1.05676 -0.00054 -0.00043 -0.00777 -0.00820 1.04856 D236 -1.12014 0.00029 0.00427 -0.00931 -0.00502 -1.12515 D237 3.11463 -0.00037 0.00048 -0.00740 -0.00694 3.10770 D238 -1.07395 -0.00032 0.00225 -0.00016 0.00209 -1.07186 D239 1.04805 0.00030 0.00353 -0.00061 0.00291 1.05096 D240 -3.13425 0.00011 0.00111 -0.00002 0.00109 -3.13316 D241 3.11337 0.00152 0.01521 -0.01621 -0.00097 3.11240 D242 1.06727 -0.00020 0.00678 -0.01341 -0.00673 1.06053 D243 -1.05371 0.00113 0.01383 -0.01520 -0.00128 -1.05499 D244 0.98266 0.00025 0.00169 0.00019 0.00185 0.98451 D245 -1.19272 0.00025 0.00384 -0.00097 0.00285 -1.18987 D246 2.97443 0.00014 0.00478 0.00001 0.00478 2.97921 D247 3.10112 0.00029 0.00129 0.00058 0.00186 3.10298 D248 0.92574 0.00030 0.00344 -0.00057 0.00286 0.92860 D249 -1.19029 0.00019 0.00438 0.00041 0.00479 -1.18550 D250 -1.05254 0.00011 -0.00211 0.00162 -0.00049 -1.05303 D251 3.05526 0.00011 0.00004 0.00046 0.00051 3.05577 D252 0.93923 0.00001 0.00098 0.00144 0.00244 0.94167 D253 3.07068 -0.00024 0.00839 -0.01205 -0.00366 3.06702 D254 0.93030 -0.00015 0.00864 -0.01238 -0.00380 0.92650 D255 -1.14365 -0.00010 0.00895 -0.01254 -0.00353 -1.14718 D256 2.75928 0.00040 0.05418 -0.04457 0.00961 2.76889 D257 0.68299 -0.00096 0.04241 -0.04468 -0.00226 0.68072 D258 -1.43256 0.00015 0.05000 -0.04399 0.00599 -1.42657 D259 -3.09997 -0.00041 -0.01242 0.01845 0.00604 -3.09394 D260 -1.02404 0.00224 -0.00537 0.02124 0.01592 -1.00812 D261 1.10754 -0.00128 -0.01227 0.01880 0.00647 1.11401 D262 0.98949 0.00025 -0.00520 0.00245 -0.00278 0.98671 D263 3.13335 -0.00029 -0.00520 0.00291 -0.00229 3.13107 D264 -1.04111 -0.00005 -0.00520 0.00185 -0.00332 -1.04443 Item Value Threshold Converged? Maximum Force 0.007218 0.002500 NO RMS Force 0.001259 0.001667 YES Maximum Displacement 0.602949 0.010000 NO RMS Displacement 0.097657 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075629 0.938968 -1.610998 2 6 0 0.836172 -0.404510 -1.522583 3 8 0 -0.730397 0.969072 -0.432680 4 6 0 0.976225 2.198235 -1.671513 5 8 0 2.027092 -0.415146 -2.324349 6 6 0 0.025332 -1.611851 -1.999651 7 6 0 -1.824196 1.818547 -0.387270 8 6 0 2.239010 1.969209 -2.499414 9 8 0 0.228719 3.327275 -2.130395 10 6 0 2.907934 0.658989 -2.058451 11 8 0 -1.008658 -1.812376 -1.054551 12 8 0 -2.928399 0.965967 -0.073146 13 6 0 -1.645076 2.923401 0.714772 14 8 0 3.066987 3.106221 -2.359246 15 8 0 3.237198 0.798891 -0.695001 16 6 0 -1.443828 -3.109216 -0.773028 17 6 0 -4.185611 1.582844 0.197199 18 6 0 -2.671906 2.742663 1.827418 19 8 0 -0.331802 2.901065 1.240365 20 6 0 3.976788 -0.250419 -0.058868 21 8 0 -1.520147 -3.273847 0.627665 22 6 0 -2.833224 -3.376496 -1.379462 23 6 0 -4.073837 2.733679 1.235253 24 6 0 -4.894408 2.050625 -1.073178 25 8 0 -2.497339 3.832017 2.727632 26 6 0 3.739871 -0.054447 1.454239 27 6 0 5.473565 -0.162724 -0.410788 28 6 0 -2.382267 -2.310703 1.267359 29 6 0 -3.865882 -2.469261 -0.712360 30 8 0 -2.781404 -3.183773 -2.780185 31 8 0 -4.976243 2.596650 2.334611 32 8 0 -5.106046 0.931031 -1.911368 33 8 0 4.585919 -0.937943 2.212148 34 6 0 2.311741 -0.319203 1.913936 35 6 0 6.302847 -1.063407 0.511987 36 8 0 5.719062 -0.459660 -1.784789 37 6 0 -3.819993 -2.600749 0.811843 38 6 0 -2.150346 -2.428486 2.759402 39 8 0 -5.188350 -2.732405 -1.219883 40 6 0 5.964831 -0.775909 1.983641 41 8 0 1.904255 -1.597005 1.456117 42 8 0 7.667892 -0.870522 0.201481 43 8 0 -4.730969 -1.699635 1.423279 44 8 0 -0.857021 -1.886421 3.031243 45 8 0 6.434118 0.512739 2.299714 46 1 0 -0.570646 0.934956 -2.505231 47 1 0 1.086911 -0.583744 -0.476256 48 1 0 1.267548 2.448680 -0.651051 49 1 0 0.700707 -2.479109 -2.031231 50 1 0 -0.394696 -1.466005 -3.003090 51 1 0 -1.983462 2.295805 -1.360600 52 1 0 1.956652 1.813427 -3.558652 53 1 0 0.101406 3.226329 -3.088091 54 1 0 3.802797 0.442257 -2.648313 55 1 0 -1.837283 3.901919 0.243794 56 1 0 3.907477 2.921135 -2.807067 57 1 0 -0.716310 -3.850555 -1.127951 58 1 0 -4.767576 0.777189 0.654143 59 1 0 -2.494558 1.785114 2.335193 60 1 0 -0.350205 3.526326 1.985333 61 1 0 3.576793 -1.228256 -0.355944 62 1 0 -3.086658 -4.428342 -1.144058 63 1 0 -4.236842 3.710716 0.749703 64 1 0 -4.293675 2.829515 -1.573188 65 1 0 -5.846347 2.526754 -0.772665 66 1 0 -3.195037 3.745972 3.397180 67 1 0 3.988188 0.987797 1.696552 68 1 0 5.805622 0.870725 -0.280492 69 1 0 -2.109212 -1.297884 0.956093 70 1 0 -3.665449 -1.428294 -0.984206 71 1 0 -3.691278 -2.984619 -3.058518 72 1 0 -5.877321 2.768716 2.022570 73 1 0 -5.550819 1.235352 -2.716329 74 1 0 2.319853 -0.269825 3.014707 75 1 0 1.658179 0.482296 1.543373 76 1 0 5.999288 -2.112334 0.335281 77 1 0 5.507624 -1.397203 -1.927761 78 1 0 -4.068465 -3.642997 1.092410 79 1 0 -2.208787 -3.487357 3.054931 80 1 0 -2.935364 -1.868800 3.285143 81 1 0 -5.393536 -3.663730 -1.024663 82 1 0 6.433285 -1.531492 2.634483 83 1 0 0.999253 -1.763836 1.780003 84 1 0 8.195959 -1.387622 0.829258 85 1 0 -5.521104 -1.703019 0.856088 86 1 0 -0.667368 -1.989861 3.974832 87 1 0 6.202497 0.677667 3.228089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1037338 0.0465178 0.0427694 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.1196114688 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.30184651 A.U. after 12 cycles Convg = 0.3028D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006736005 RMS 0.001124934 Step number 13 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00227 0.00237 0.00266 0.00358 0.00432 Eigenvalues --- 0.00470 0.00484 0.00487 0.00504 0.00561 Eigenvalues --- 0.00640 0.00801 0.00864 0.01204 0.01236 Eigenvalues --- 0.01239 0.01293 0.01313 0.01321 0.01330 Eigenvalues --- 0.01334 0.01335 0.01336 0.01342 0.01343 Eigenvalues --- 0.01346 0.01374 0.01392 0.01401 0.01428 Eigenvalues --- 0.01511 0.01868 0.02030 0.02463 0.02595 Eigenvalues --- 0.02699 0.02870 0.02958 0.03017 0.03084 Eigenvalues --- 0.03202 0.03386 0.03455 0.03943 0.04133 Eigenvalues --- 0.04159 0.04335 0.04396 0.04499 0.04536 Eigenvalues --- 0.04597 0.04618 0.04674 0.04709 0.04745 Eigenvalues --- 0.04769 0.04827 0.04895 0.04932 0.04970 Eigenvalues --- 0.05134 0.05156 0.05176 0.05192 0.05234 Eigenvalues --- 0.05311 0.05351 0.05412 0.05491 0.05530 Eigenvalues --- 0.05658 0.05726 0.05844 0.05849 0.05932 Eigenvalues --- 0.05978 0.05984 0.06084 0.06151 0.06196 Eigenvalues --- 0.06418 0.06476 0.06503 0.06564 0.06636 Eigenvalues --- 0.06868 0.06912 0.06971 0.07005 0.07141 Eigenvalues --- 0.07185 0.07233 0.07315 0.07370 0.07742 Eigenvalues --- 0.07866 0.08194 0.08338 0.08563 0.08955 Eigenvalues --- 0.08985 0.09169 0.09933 0.10312 0.10551 Eigenvalues --- 0.10625 0.10730 0.10830 0.10922 0.10992 Eigenvalues --- 0.11025 0.11244 0.11435 0.12473 0.13552 Eigenvalues --- 0.13598 0.13637 0.13675 0.13814 0.14374 Eigenvalues --- 0.14909 0.15554 0.15656 0.15892 0.15987 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16015 0.16023 0.16055 0.16088 Eigenvalues --- 0.16117 0.16262 0.16589 0.16640 0.17046 Eigenvalues --- 0.17245 0.17339 0.17577 0.17976 0.18135 Eigenvalues --- 0.18776 0.18860 0.19006 0.19440 0.19674 Eigenvalues --- 0.19821 0.19911 0.20152 0.20347 0.20788 Eigenvalues --- 0.21359 0.22107 0.22345 0.23292 0.24415 Eigenvalues --- 0.24700 0.25284 0.25536 0.25777 0.25900 Eigenvalues --- 0.26296 0.26434 0.26446 0.26733 0.26807 Eigenvalues --- 0.26868 0.26944 0.27164 0.27338 0.27401 Eigenvalues --- 0.27531 0.27638 0.27854 0.28162 0.28627 Eigenvalues --- 0.29849 0.32512 0.34160 0.34196 0.34222 Eigenvalues --- 0.34282 0.34288 0.34293 0.34305 0.34311 Eigenvalues --- 0.34315 0.34337 0.34357 0.34371 0.34382 Eigenvalues --- 0.34397 0.34409 0.34444 0.34486 0.34503 Eigenvalues --- 0.34512 0.34556 0.34589 0.34598 0.34618 Eigenvalues --- 0.34650 0.34715 0.34736 0.34865 0.34915 Eigenvalues --- 0.36366 0.37006 0.37575 0.37707 0.37816 Eigenvalues --- 0.37934 0.38225 0.38382 0.38879 0.38958 Eigenvalues --- 0.39012 0.39245 0.39427 0.41133 0.41150 Eigenvalues --- 0.41278 0.41383 0.41403 0.41421 0.41466 Eigenvalues --- 0.41489 0.41564 0.41683 0.41748 0.42095 Eigenvalues --- 0.42127 0.42262 0.46891 0.51077 0.51121 Eigenvalues --- 0.51192 0.51214 0.51220 0.51264 0.51328 Eigenvalues --- 0.51346 0.51354 0.51372 0.51396 0.51458 Eigenvalues --- 0.51491 0.52438 0.59686 0.81943 1.34715 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.33490 -0.48694 -0.64591 0.34829 0.26881 DIIS coeff's: 0.02981 0.21125 -0.12471 0.01098 -0.14227 DIIS coeff's: 0.28549 -0.17654 0.08684 Cosine: 0.171 > 0.000 Length: 1.666 GDIIS step was calculated using 13 of the last 13 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.10237572 RMS(Int)= 0.00273376 Iteration 2 RMS(Cart)= 0.00589353 RMS(Int)= 0.00010400 Iteration 3 RMS(Cart)= 0.00001717 RMS(Int)= 0.00010370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010370 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92216 -0.00031 -0.00162 0.00006 -0.00158 2.92058 R2 2.69842 -0.00020 -0.00115 -0.00021 -0.00135 2.69706 R3 2.92785 -0.00039 0.00015 -0.00242 -0.00226 2.92559 R4 2.08500 -0.00006 0.00007 -0.00019 -0.00012 2.08488 R5 2.71308 -0.00370 -0.00041 -0.00076 -0.00116 2.71192 R6 2.89241 -0.00119 -0.00106 -0.00114 -0.00220 2.89021 R7 2.06127 0.00044 0.00015 -0.00041 -0.00025 2.06102 R8 2.61853 0.00013 0.00586 -0.00585 0.00001 2.61853 R9 2.88609 0.00075 0.00275 -0.00287 -0.00014 2.88595 R10 2.70176 -0.00028 -0.00031 -0.00008 -0.00039 2.70137 R11 2.06052 -0.00017 -0.00020 -0.00048 -0.00068 2.05984 R12 2.67271 -0.00162 -0.00042 0.00023 -0.00022 2.67250 R13 2.67419 -0.00176 0.00366 -0.00228 0.00138 2.67556 R14 2.07807 -0.00025 -0.00019 -0.00034 -0.00053 2.07754 R15 2.07404 0.00025 -0.00085 0.00175 0.00090 2.07494 R16 2.70226 0.00049 0.00153 -0.00219 -0.00064 2.70162 R17 2.96830 -0.00177 -0.00773 0.00351 -0.00426 2.96405 R18 2.07053 0.00070 0.00079 0.00174 0.00253 2.07307 R19 2.90218 -0.00013 -0.00032 0.00218 0.00189 2.90408 R20 2.67113 0.00085 0.00359 -0.00170 0.00189 2.67303 R21 2.09238 -0.00024 -0.00169 0.00117 -0.00052 2.09186 R22 1.83564 0.00000 0.00056 -0.00085 -0.00029 1.83536 R23 2.66376 0.00049 0.00319 -0.00371 -0.00052 2.66325 R24 2.06637 0.00010 0.00039 0.00024 0.00062 2.06699 R25 2.63914 -0.00043 0.00599 -0.00526 0.00073 2.63988 R26 2.69523 -0.00002 0.00026 -0.00058 -0.00040 2.69483 R27 2.88146 -0.00028 0.00029 -0.00109 -0.00084 2.88062 R28 2.67344 0.00063 0.00102 -0.00002 0.00100 2.67443 R29 2.08407 -0.00012 -0.00009 -0.00020 -0.00029 2.08378 R30 1.83335 0.00030 0.00075 -0.00072 0.00003 1.83338 R31 2.70746 -0.00074 -0.00010 -0.00113 -0.00122 2.70624 R32 2.66905 -0.00123 0.00011 0.00110 0.00130 2.67035 R33 2.90896 -0.00047 0.00024 -0.00175 -0.00145 2.90752 R34 2.07426 -0.00007 0.00031 -0.00058 -0.00027 2.07399 R35 2.93636 -0.00075 -0.00193 -0.00172 -0.00363 2.93273 R36 2.88768 -0.00014 0.00193 -0.00356 -0.00163 2.88605 R37 2.06712 -0.00016 -0.00048 0.00085 0.00037 2.06749 R38 2.87596 -0.00039 -0.00032 -0.00081 -0.00100 2.87496 R39 2.69082 0.00028 0.00168 -0.00167 0.00001 2.69083 R40 2.07542 0.00046 0.00035 0.00079 0.00114 2.07656 R41 1.83826 -0.00003 -0.00019 -0.00026 -0.00045 1.83781 R42 2.91779 0.00056 0.00033 -0.00047 -0.00006 2.91773 R43 2.91035 -0.00003 0.00083 -0.00151 -0.00062 2.90973 R44 2.07390 -0.00018 -0.00023 0.00015 -0.00008 2.07382 R45 2.72547 -0.00295 -0.00421 0.00434 0.00016 2.72563 R46 2.88732 0.00025 0.00108 -0.00207 -0.00101 2.88631 R47 2.67371 0.00047 0.00289 -0.00207 0.00081 2.67453 R48 2.09242 -0.00042 -0.00121 0.00074 -0.00047 2.09194 R49 2.70019 0.00062 0.00203 0.00001 0.00204 2.70224 R50 2.08464 -0.00007 -0.00062 0.00073 0.00012 2.08476 R51 2.67304 0.00089 0.00364 -0.00151 0.00213 2.67517 R52 2.08518 -0.00020 -0.00093 0.00084 -0.00009 2.08509 R53 2.09000 -0.00024 -0.00191 0.00168 -0.00023 2.08977 R54 1.83457 0.00045 0.00057 -0.00033 0.00024 1.83481 R55 2.71936 0.00057 -0.00010 0.00065 0.00055 2.71991 R56 2.87895 0.00345 0.00197 -0.00267 -0.00070 2.87824 R57 2.07582 -0.00004 -0.00007 -0.00001 -0.00008 2.07574 R58 2.89718 -0.00022 -0.00058 -0.00037 -0.00096 2.89622 R59 2.69663 0.00023 0.00089 -0.00040 0.00049 2.69712 R60 2.06600 0.00004 0.00006 -0.00001 0.00005 2.06605 R61 2.90224 0.00061 -0.00034 0.00087 0.00046 2.90270 R62 2.86208 -0.00007 0.00254 -0.00159 0.00095 2.86303 R63 2.06772 0.00057 0.00164 -0.00047 0.00117 2.06889 R64 2.89232 0.00086 0.00019 -0.00065 -0.00055 2.89177 R65 2.72261 -0.00059 -0.00155 0.00084 -0.00071 2.72190 R66 2.06809 -0.00046 -0.00056 -0.00070 -0.00126 2.06683 R67 1.83703 0.00008 0.00052 -0.00086 -0.00034 1.83669 R68 1.83110 0.00011 0.00077 -0.00084 -0.00007 1.83104 R69 1.83059 0.00015 0.00082 -0.00110 -0.00027 1.83032 R70 2.65899 0.00047 0.00241 -0.00233 0.00002 2.65901 R71 2.67810 0.00170 0.00399 -0.00159 0.00241 2.68050 R72 2.08230 -0.00026 -0.00128 0.00090 -0.00038 2.08192 R73 2.07600 0.00001 -0.00050 0.00067 0.00017 2.07617 R74 2.90470 0.00041 0.00014 -0.00022 -0.00016 2.90454 R75 2.67045 0.00082 0.00363 -0.00187 0.00175 2.67220 R76 2.09037 -0.00020 -0.00146 0.00114 -0.00032 2.09005 R77 1.83618 0.00013 0.00054 -0.00066 -0.00011 1.83607 R78 2.68297 0.00098 0.00212 -0.00076 0.00136 2.68433 R79 2.09303 -0.00033 -0.00100 0.00091 -0.00009 2.09294 R80 2.69935 0.00199 -0.00031 0.00095 0.00063 2.69998 R81 2.08038 -0.00018 -0.00029 0.00015 -0.00014 2.08024 R82 2.07518 0.00000 -0.00023 0.00063 0.00040 2.07558 R83 1.83953 0.00022 0.00049 -0.00037 0.00013 1.83966 R84 2.65958 0.00074 0.00265 -0.00157 0.00108 2.66066 R85 2.08209 -0.00014 -0.00088 0.00075 -0.00013 2.08196 R86 1.84359 0.00103 -0.00051 -0.00082 -0.00134 1.84225 R87 1.83250 0.00029 0.00082 -0.00076 0.00005 1.83255 R88 1.83803 0.00061 0.00026 -0.00004 0.00022 1.83825 R89 1.82926 0.00035 0.00114 -0.00131 -0.00017 1.82909 R90 1.83481 0.00028 0.00077 -0.00074 0.00003 1.83485 A1 1.82220 0.00120 -0.00034 0.00698 0.00663 1.82883 A2 2.00698 -0.00089 -0.00201 0.00428 0.00225 2.00923 A3 1.90845 0.00001 -0.00261 0.00142 -0.00119 1.90726 A4 1.92112 -0.00167 0.00243 -0.00417 -0.00171 1.91941 A5 1.91584 0.00066 0.00223 -0.00467 -0.00242 1.91343 A6 1.88786 0.00074 0.00025 -0.00394 -0.00352 1.88434 A7 1.96328 0.00135 0.00306 -0.00003 0.00294 1.96622 A8 1.98991 0.00180 0.00363 -0.00601 -0.00233 1.98758 A9 1.88669 0.00003 -0.00106 0.00239 0.00131 1.88800 A10 1.83333 -0.00112 -0.00629 0.00206 -0.00411 1.82922 A11 1.92175 -0.00152 -0.00183 -0.00005 -0.00183 1.91993 A12 1.86622 -0.00076 0.00218 0.00174 0.00393 1.87015 A13 2.07778 0.00109 -0.00082 -0.00739 -0.00820 2.06957 A14 1.96049 0.00130 0.00479 -0.00493 -0.00022 1.96027 A15 1.92887 -0.00029 -0.00051 -0.00388 -0.00447 1.92439 A16 1.88119 -0.00090 0.00100 0.00020 0.00124 1.88242 A17 1.95707 0.00042 -0.00235 0.00805 0.00577 1.96283 A18 1.89743 -0.00091 -0.00323 0.00113 -0.00208 1.89535 A19 1.83246 0.00022 0.00000 -0.00043 -0.00036 1.83210 A20 1.98886 -0.00174 0.00214 0.00144 0.00341 1.99227 A21 1.86574 -0.00248 0.01053 0.00068 0.01121 1.87695 A22 1.88146 0.00006 -0.00408 0.00304 -0.00096 1.88050 A23 1.96371 0.00020 -0.00828 -0.00149 -0.00975 1.95396 A24 1.93497 -0.00088 -0.00214 0.00361 0.00159 1.93656 A25 1.92816 0.00305 0.00349 -0.00331 0.00006 1.92822 A26 1.88976 -0.00005 0.00002 -0.00222 -0.00214 1.88762 A27 1.82474 0.00003 -0.00301 0.00184 -0.00128 1.82346 A28 1.94356 0.00006 0.00327 0.00119 0.00435 1.94791 A29 1.93121 0.00006 -0.00591 0.00138 -0.00410 1.92711 A30 1.93190 -0.00032 0.00288 0.00087 0.00415 1.93605 A31 1.92048 0.00074 0.00060 -0.00117 -0.00063 1.91984 A32 1.91075 -0.00052 0.00143 -0.00384 -0.00242 1.90833 A33 1.90967 -0.00287 0.00309 -0.00538 -0.00234 1.90733 A34 1.88593 0.00010 0.00071 0.00017 0.00088 1.88682 A35 1.90586 0.00180 -0.00080 0.00264 0.00187 1.90773 A36 1.98520 0.00145 -0.00465 0.00322 -0.00142 1.98378 A37 1.83975 0.00013 0.00344 -0.00128 0.00229 1.84204 A38 1.93629 -0.00060 -0.00172 0.00058 -0.00118 1.93511 A39 1.87853 -0.00042 -0.00378 0.00239 -0.00139 1.87714 A40 1.89935 0.00236 -0.00345 0.00433 0.00091 1.90027 A41 1.98526 -0.00302 -0.00325 -0.00001 -0.00334 1.98192 A42 1.83147 -0.00152 0.00090 -0.00167 -0.00066 1.83081 A43 1.87004 -0.00192 0.00493 -0.00415 0.00073 1.87077 A44 1.95051 0.00084 -0.00248 0.00283 0.00035 1.95086 A45 1.92867 0.00334 0.00300 -0.00098 0.00196 1.93063 A46 2.08735 -0.00191 -0.01263 -0.00024 -0.01286 2.07449 A47 2.05378 0.00075 0.00508 0.00049 0.00593 2.05972 A48 1.93028 0.00018 -0.00004 0.00124 0.00167 1.93195 A49 1.93415 -0.00011 -0.00165 -0.00068 -0.00262 1.93153 A50 1.88031 -0.00015 0.00148 -0.00145 -0.00006 1.88026 A51 1.93068 -0.00046 -0.00450 0.00037 -0.00409 1.92658 A52 1.87489 0.00027 0.00212 0.00119 0.00329 1.87818 A53 1.91182 0.00030 0.00264 -0.00068 0.00212 1.91394 A54 1.88413 -0.00020 -0.00244 0.00138 -0.00107 1.88307 A55 2.06844 0.00553 0.00033 0.00009 0.00041 2.06885 A56 1.90179 -0.00160 -0.00216 0.01453 0.01255 1.91434 A57 1.94235 -0.00001 0.00479 -0.01017 -0.00536 1.93699 A58 1.93419 0.00077 -0.00031 -0.00027 -0.00062 1.93357 A59 1.89830 0.00159 0.00132 -0.00014 0.00152 1.89982 A60 1.85226 -0.00141 -0.00184 -0.00414 -0.00603 1.84623 A61 1.93219 0.00058 -0.00244 0.00083 -0.00174 1.93045 A62 1.96444 -0.00053 -0.00113 0.00149 0.00073 1.96517 A63 1.96458 -0.00067 -0.00408 0.00056 -0.00375 1.96084 A64 1.80245 0.00042 0.00091 -0.00093 0.00002 1.80247 A65 1.94124 0.00148 0.00642 -0.00124 0.00517 1.94641 A66 1.88041 -0.00018 0.00316 -0.00044 0.00250 1.88291 A67 1.90283 -0.00062 -0.00574 0.00053 -0.00513 1.89770 A68 1.91464 0.00038 0.00356 -0.00016 0.00403 1.91867 A69 1.86302 0.00018 0.00261 0.00013 0.00250 1.86552 A70 1.90919 -0.00037 -0.00397 -0.00030 -0.00444 1.90475 A71 1.94275 -0.00000 0.00017 0.00159 0.00167 1.94443 A72 1.90022 -0.00006 -0.00063 -0.00076 -0.00141 1.89881 A73 1.93363 -0.00012 -0.00192 -0.00051 -0.00235 1.93128 A74 1.83052 0.00036 0.00282 -0.00201 0.00081 1.83133 A75 1.83687 -0.00318 0.00227 -0.00391 -0.00179 1.83508 A76 1.93749 0.00321 0.00349 -0.00069 0.00272 1.94021 A77 1.92221 -0.00062 0.00037 -0.00026 0.00018 1.92239 A78 1.94532 0.00066 -0.00022 0.00125 0.00137 1.94669 A79 1.89910 0.00022 -0.00197 0.00144 -0.00058 1.89851 A80 1.92101 -0.00043 -0.00380 0.00198 -0.00191 1.91910 A81 1.97612 -0.00038 0.00706 0.00661 0.01387 1.99000 A82 1.91232 -0.00125 0.00411 -0.00377 0.00046 1.91278 A83 1.91060 0.00147 0.00584 -0.00310 0.00266 1.91326 A84 1.86270 -0.00022 -0.00121 0.00170 0.00042 1.86312 A85 1.95640 -0.00030 -0.00533 0.00300 -0.00221 1.95419 A86 1.89288 0.00056 -0.00153 0.00182 0.00038 1.89325 A87 1.92650 -0.00029 -0.00198 0.00030 -0.00160 1.92491 A88 1.90771 0.00003 0.00328 -0.00416 -0.00027 1.90743 A89 1.97962 -0.00042 -0.00062 -0.00491 -0.00556 1.97406 A90 1.92975 0.00026 0.00044 0.00292 0.00340 1.93314 A91 1.85768 -0.00001 -0.00331 0.00362 -0.00007 1.85762 A92 1.87774 0.00008 0.00091 0.00138 0.00224 1.87998 A93 1.90738 0.00007 -0.00112 0.00144 0.00049 1.90787 A94 1.89624 -0.00039 -0.00110 -0.00120 -0.00233 1.89391 A95 1.91800 0.00037 0.00281 -0.00076 0.00203 1.92004 A96 1.88088 0.00051 0.00349 0.00006 0.00353 1.88440 A97 1.95158 0.00002 -0.00289 0.00204 -0.00080 1.95079 A98 1.95301 -0.00045 -0.00453 -0.00018 -0.00463 1.94838 A99 1.86276 -0.00002 0.00235 -0.00001 0.00251 1.86527 A100 1.85470 -0.00040 -0.00045 -0.00232 -0.00278 1.85193 A101 1.92623 -0.00058 0.00337 -0.00083 0.00275 1.92898 A102 2.00147 0.00097 -0.00282 -0.00149 -0.00446 1.99701 A103 1.87749 -0.00014 0.00093 0.00084 0.00176 1.87925 A104 1.86034 0.00086 0.00115 0.00077 0.00191 1.86225 A105 1.91075 0.00026 -0.00046 -0.00021 -0.00064 1.91010 A106 1.88624 -0.00140 -0.00239 0.00096 -0.00135 1.88489 A107 1.93340 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-0.00037 0.03380 -0.01002 0.02383 0.88419 D196 -0.89985 -0.00003 0.00043 0.00095 0.00129 -0.89856 D197 -3.07285 0.00016 0.00350 -0.00127 0.00219 -3.07066 D198 1.10986 0.00013 0.00453 -0.00130 0.00322 1.11308 D199 -3.08872 -0.00017 0.00100 0.00022 0.00114 -3.08758 D200 1.02147 0.00003 0.00407 -0.00200 0.00204 1.02350 D201 -1.07901 -0.00001 0.00511 -0.00203 0.00307 -1.07594 D202 1.18418 -0.00018 0.00083 0.00017 0.00098 1.18516 D203 -0.98881 0.00002 0.00390 -0.00205 0.00187 -0.98694 D204 -3.08930 -0.00002 0.00493 -0.00207 0.00290 -3.08639 D205 -1.16642 -0.00006 0.01647 -0.02225 -0.00580 -1.17222 D206 1.01005 -0.00000 0.01687 -0.02202 -0.00515 1.00490 D207 3.05879 -0.00017 0.01571 -0.02167 -0.00594 3.05285 D208 -1.04013 -0.00028 0.01187 0.01358 0.02543 -1.01470 D209 3.12463 -0.00033 0.00667 0.01446 0.02114 -3.13742 D210 1.01689 -0.00036 0.01111 0.01452 0.02561 1.04250 D211 -3.11877 0.00051 0.01417 0.01375 0.02794 -3.09083 D212 1.04599 0.00046 0.00897 0.01463 0.02365 1.06964 D213 -1.06174 0.00043 0.01341 0.01469 0.02812 -1.03362 D214 1.04111 -0.00003 0.01671 0.01381 0.03053 1.07164 D215 -1.07732 -0.00007 0.01151 0.01469 0.02624 -1.05107 D216 3.09814 -0.00010 0.01595 0.01475 0.03071 3.12885 D217 1.24703 -0.00057 0.00592 -0.00554 0.00034 1.24737 D218 -0.85975 -0.00036 0.00302 -0.00509 -0.00209 -0.86184 D219 -2.93354 -0.00043 0.00593 -0.00453 0.00135 -2.93219 D220 -2.95259 -0.00052 0.00510 -0.00305 0.00210 -2.95050 D221 1.22381 -0.00031 0.00220 -0.00259 -0.00034 1.22347 D222 -0.84998 -0.00038 0.00511 -0.00203 0.00310 -0.84688 D223 -0.82354 0.00014 0.00168 -0.00252 -0.00083 -0.82438 D224 -2.93032 0.00035 -0.00122 -0.00206 -0.00327 -2.93359 D225 1.27907 0.00028 0.00169 -0.00150 0.00017 1.27924 D226 0.96782 -0.00024 -0.00843 0.00514 -0.00330 0.96452 D227 3.08489 0.00025 -0.00584 0.00659 0.00076 3.08564 D228 -1.07982 -0.00024 -0.01090 0.00357 -0.00730 -1.08712 D229 3.13827 -0.00014 -0.01378 0.00324 -0.01056 3.12771 D230 -1.02785 0.00035 -0.01119 0.00469 -0.00650 -1.03435 D231 1.09063 -0.00014 -0.01625 0.00166 -0.01456 1.07606 D232 -1.13901 -0.00014 -0.00999 -0.00054 -0.01055 -1.14956 D233 0.97805 0.00034 -0.00740 0.00091 -0.00649 0.97156 D234 3.09653 -0.00015 -0.01246 -0.00212 -0.01455 3.08198 D235 1.04856 -0.00003 0.00182 -0.00778 -0.00600 1.04255 D236 -1.12515 -0.00010 0.00712 -0.00576 0.00140 -1.12375 D237 3.10770 0.00004 0.00381 -0.00445 -0.00063 3.10707 D238 -1.07186 0.00015 0.00348 -0.00157 0.00191 -1.06995 D239 1.05096 0.00032 0.00448 -0.00230 0.00216 1.05312 D240 -3.13316 0.00012 0.00228 -0.00096 0.00131 -3.13185 D241 3.11240 0.00086 0.01622 -0.01813 -0.00189 3.11051 D242 1.06053 -0.00125 0.00742 -0.01408 -0.00685 1.05368 D243 -1.05499 0.00136 0.01380 -0.01842 -0.00446 -1.05945 D244 0.98451 0.00002 0.00007 0.00107 0.00110 0.98561 D245 -1.18987 0.00020 0.00242 -0.00012 0.00227 -1.18760 D246 2.97921 0.00017 0.00283 -0.00011 0.00271 2.98192 D247 3.10298 -0.00002 -0.00058 0.00164 0.00104 3.10402 D248 0.92860 0.00016 0.00177 0.00045 0.00221 0.93081 D249 -1.18550 0.00013 0.00218 0.00046 0.00264 -1.18286 D250 -1.05303 -0.00009 -0.00290 0.00223 -0.00067 -1.05370 D251 3.05577 0.00009 -0.00055 0.00104 0.00050 3.05628 D252 0.94167 0.00006 -0.00014 0.00105 0.00094 0.94261 D253 3.06702 -0.00028 0.00780 -0.01684 -0.00902 3.05800 D254 0.92650 -0.00005 0.00864 -0.01776 -0.00926 0.91724 D255 -1.14718 -0.00013 0.00834 -0.01719 -0.00874 -1.15592 D256 2.76889 -0.00028 0.05343 -0.07586 -0.02246 2.74643 D257 0.68072 -0.00035 0.04477 -0.07745 -0.03269 0.64803 D258 -1.42657 -0.00001 0.05076 -0.07484 -0.02403 -1.45060 D259 -3.09394 0.00015 -0.01083 0.02744 0.01663 -3.07731 D260 -1.00812 0.00039 -0.00647 0.02699 0.02074 -0.98738 D261 1.11401 -0.00002 -0.01069 0.02602 0.01511 1.12912 D262 0.98671 -0.00017 -0.00526 0.00308 -0.00226 0.98445 D263 3.13107 0.00008 -0.00499 0.00332 -0.00167 3.12940 D264 -1.04443 0.00004 -0.00484 0.00267 -0.00210 -1.04653 Item Value Threshold Converged? Maximum Force 0.006736 0.002500 NO RMS Force 0.001125 0.001667 YES Maximum Displacement 0.920139 0.010000 NO RMS Displacement 0.104207 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108403 0.851216 -1.611682 2 6 0 0.865724 -0.489315 -1.477405 3 8 0 -0.683555 0.942270 -0.427840 4 6 0 1.008247 2.104076 -1.743640 5 8 0 2.049962 -0.538654 -2.286487 6 6 0 0.047834 -1.708220 -1.906934 7 6 0 -1.783647 1.784807 -0.429467 8 6 0 2.256478 1.835848 -2.581644 9 8 0 0.247734 3.210205 -2.235152 10 6 0 2.932926 0.547827 -2.086585 11 8 0 -1.041176 -1.828929 -1.010213 12 8 0 -2.865788 0.960483 0.010213 13 6 0 -1.579264 3.003450 0.536631 14 8 0 3.088172 2.977730 -2.509451 15 8 0 3.278360 0.751648 -0.735533 16 6 0 -1.499283 -3.105025 -0.673735 17 6 0 -4.128646 1.580743 0.242738 18 6 0 -2.605819 2.975810 1.663168 19 8 0 -0.266657 3.006762 1.065764 20 6 0 4.004723 -0.276337 -0.052525 21 8 0 -1.599941 -3.219510 0.731107 22 6 0 -2.880598 -3.376016 -1.294861 23 6 0 -4.009226 2.879569 1.083743 24 6 0 -4.904941 1.820091 -1.050521 25 8 0 -2.432968 4.175902 2.409803 26 6 0 3.747334 -0.022702 1.448591 27 6 0 5.506291 -0.212278 -0.387284 28 6 0 -2.474201 -2.246203 1.338305 29 6 0 -3.911884 -2.430061 -0.682921 30 8 0 -2.804588 -3.238093 -2.701371 31 8 0 -4.908802 2.913375 2.194783 32 8 0 -5.167773 0.567463 -1.655402 33 8 0 4.578955 -0.877339 2.254586 34 6 0 2.310463 -0.266500 1.891082 35 6 0 6.317386 -1.078560 0.582552 36 8 0 5.767302 -0.566241 -1.745090 37 6 0 -3.903334 -2.517290 0.844826 38 6 0 -2.305111 -2.370010 2.838793 39 8 0 -5.225986 -2.694135 -1.210232 40 6 0 5.961300 -0.730555 2.036688 41 8 0 1.917916 -1.571712 1.498197 42 8 0 7.688680 -0.904425 0.284526 43 8 0 -4.812487 -1.582149 1.407618 44 8 0 -1.018747 -1.848015 3.176679 45 8 0 6.430710 0.569012 2.307134 46 1 0 -0.550107 0.810560 -2.495943 47 1 0 1.125117 -0.629796 -0.427414 48 1 0 1.319205 2.399268 -0.741486 49 1 0 0.703604 -2.588766 -1.849921 50 1 0 -0.313346 -1.616969 -2.939818 51 1 0 -1.981279 2.154146 -1.443361 52 1 0 1.957904 1.630862 -3.627685 53 1 0 0.106776 3.069420 -3.185728 54 1 0 3.819639 0.302063 -2.677984 55 1 0 -1.747078 3.925028 -0.045139 56 1 0 3.922777 2.767368 -2.957154 57 1 0 -0.778651 -3.872114 -0.984846 58 1 0 -4.665586 0.840103 0.842853 59 1 0 -2.422863 2.096056 2.295679 60 1 0 -0.263253 3.723705 1.722872 61 1 0 3.603539 -1.262699 -0.317985 62 1 0 -3.153486 -4.414413 -1.025172 63 1 0 -4.174034 3.769994 0.453623 64 1 0 -4.330415 2.484514 -1.718289 65 1 0 -5.839336 2.352982 -0.793884 66 1 0 -3.138158 4.181884 3.077183 67 1 0 3.992782 1.027635 1.656200 68 1 0 5.843825 0.823442 -0.294163 69 1 0 -2.176860 -1.236580 1.036881 70 1 0 -3.693552 -1.401205 -0.982937 71 1 0 -3.708989 -3.044445 -3.000065 72 1 0 -5.809013 3.047783 1.862510 73 1 0 -5.648658 0.720905 -2.482035 74 1 0 2.288202 -0.153637 2.986766 75 1 0 1.663155 0.508205 1.457627 76 1 0 6.012500 -2.132580 0.443494 77 1 0 5.556101 -1.508710 -1.850739 78 1 0 -4.185438 -3.545389 1.144932 79 1 0 -2.392017 -3.428225 3.129348 80 1 0 -3.105141 -1.801173 3.331488 81 1 0 -5.444261 -3.616875 -0.989739 82 1 0 6.419249 -1.460318 2.723366 83 1 0 1.007853 -1.730635 1.809507 84 1 0 8.204447 -1.391797 0.945478 85 1 0 -5.575951 -1.567036 0.804996 86 1 0 -0.876500 -1.975680 4.125533 87 1 0 6.185769 0.771703 3.224565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1038069 0.0463798 0.0424053 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.1176178910 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.30217272 A.U. after 12 cycles Convg = 0.3618D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006783693 RMS 0.001224079 Step number 14 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.08D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00143 0.00237 0.00244 0.00363 0.00464 Eigenvalues --- 0.00481 0.00484 0.00495 0.00516 0.00626 Eigenvalues --- 0.00665 0.00776 0.00875 0.01144 0.01230 Eigenvalues --- 0.01257 0.01285 0.01306 0.01316 0.01326 Eigenvalues --- 0.01331 0.01335 0.01335 0.01342 0.01344 Eigenvalues --- 0.01352 0.01370 0.01382 0.01401 0.01457 Eigenvalues --- 0.01495 0.01887 0.02166 0.02498 0.02593 Eigenvalues --- 0.02699 0.02876 0.02959 0.02968 0.03057 Eigenvalues --- 0.03150 0.03384 0.03458 0.03938 0.04138 Eigenvalues --- 0.04217 0.04327 0.04378 0.04505 0.04524 Eigenvalues --- 0.04603 0.04620 0.04688 0.04714 0.04745 Eigenvalues --- 0.04768 0.04836 0.04881 0.04936 0.04961 Eigenvalues --- 0.05146 0.05148 0.05181 0.05203 0.05226 Eigenvalues --- 0.05301 0.05327 0.05417 0.05501 0.05564 Eigenvalues --- 0.05654 0.05719 0.05808 0.05838 0.05904 Eigenvalues --- 0.05948 0.05974 0.06085 0.06122 0.06182 Eigenvalues --- 0.06431 0.06479 0.06504 0.06582 0.06651 Eigenvalues --- 0.06882 0.06920 0.06985 0.07004 0.07138 Eigenvalues --- 0.07174 0.07271 0.07314 0.07367 0.07695 Eigenvalues --- 0.07866 0.08119 0.08305 0.08613 0.08972 Eigenvalues --- 0.08995 0.09135 0.09973 0.10487 0.10515 Eigenvalues --- 0.10622 0.10685 0.10760 0.10944 0.11028 Eigenvalues --- 0.11059 0.11298 0.11395 0.12472 0.13426 Eigenvalues --- 0.13595 0.13649 0.13663 0.13976 0.14038 Eigenvalues --- 0.14706 0.15568 0.15644 0.15924 0.15972 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16017 0.16022 0.16066 0.16076 Eigenvalues --- 0.16110 0.16393 0.16585 0.16629 0.17059 Eigenvalues --- 0.17217 0.17485 0.17579 0.17915 0.18230 Eigenvalues --- 0.18824 0.18859 0.19147 0.19388 0.19649 Eigenvalues --- 0.19815 0.19918 0.20145 0.20350 0.20735 Eigenvalues --- 0.21352 0.21987 0.22183 0.22857 0.24367 Eigenvalues --- 0.24654 0.25176 0.25523 0.25872 0.25990 Eigenvalues --- 0.26365 0.26426 0.26714 0.26796 0.26807 Eigenvalues --- 0.26941 0.26947 0.27143 0.27332 0.27412 Eigenvalues --- 0.27475 0.27540 0.27834 0.27960 0.28406 Eigenvalues --- 0.29895 0.32183 0.34027 0.34180 0.34201 Eigenvalues --- 0.34263 0.34287 0.34289 0.34302 0.34311 Eigenvalues --- 0.34316 0.34334 0.34348 0.34364 0.34385 Eigenvalues --- 0.34409 0.34410 0.34441 0.34471 0.34504 Eigenvalues --- 0.34513 0.34555 0.34578 0.34596 0.34618 Eigenvalues --- 0.34655 0.34698 0.34733 0.34819 0.34892 Eigenvalues --- 0.36128 0.37038 0.37552 0.37819 0.37840 Eigenvalues --- 0.37980 0.38339 0.38529 0.38857 0.38959 Eigenvalues --- 0.39014 0.39236 0.39749 0.41052 0.41150 Eigenvalues --- 0.41265 0.41380 0.41402 0.41421 0.41477 Eigenvalues --- 0.41479 0.41568 0.41674 0.41760 0.42031 Eigenvalues --- 0.42199 0.42276 0.45467 0.50287 0.51079 Eigenvalues --- 0.51128 0.51197 0.51217 0.51220 0.51281 Eigenvalues --- 0.51342 0.51350 0.51355 0.51373 0.51396 Eigenvalues --- 0.51471 0.51613 0.56603 0.80587 1.43013 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.315 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.91741 0.12170 0.06644 0.12755 -0.39096 DIIS coeff's: 0.17283 -0.01497 Cosine: 0.908 > 0.560 Length: 1.019 GDIIS step was calculated using 7 of the last 14 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.10440837 RMS(Int)= 0.00375606 Iteration 2 RMS(Cart)= 0.00718253 RMS(Int)= 0.00016839 Iteration 3 RMS(Cart)= 0.00002894 RMS(Int)= 0.00016762 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016762 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92058 0.00206 0.00071 0.00234 0.00302 2.92360 R2 2.69706 0.00066 -0.00009 0.00127 0.00118 2.69824 R3 2.92559 0.00085 -0.00044 0.00145 0.00099 2.92659 R4 2.08488 0.00014 -0.00016 -0.00042 -0.00059 2.08429 R5 2.71192 -0.00322 -0.00009 -0.00005 -0.00015 2.71177 R6 2.89021 -0.00006 0.00031 -0.00044 -0.00014 2.89007 R7 2.06102 0.00005 0.00015 0.00095 0.00111 2.06212 R8 2.61853 0.00182 0.00037 -0.00017 0.00020 2.61873 R9 2.88595 -0.00002 0.00056 -0.00181 -0.00124 2.88471 R10 2.70137 -0.00021 -0.00013 -0.00027 -0.00040 2.70098 R11 2.05984 -0.00016 -0.00005 -0.00057 -0.00062 2.05922 R12 2.67250 -0.00183 -0.00022 -0.00106 -0.00127 2.67123 R13 2.67556 -0.00264 0.00031 -0.00172 -0.00141 2.67415 R14 2.07754 -0.00016 -0.00003 -0.00072 -0.00075 2.07679 R15 2.07494 0.00020 -0.00014 0.00130 0.00116 2.07610 R16 2.70162 0.00005 0.00028 0.00037 0.00083 2.70245 R17 2.96405 -0.00036 -0.00053 0.00133 0.00097 2.96502 R18 2.07307 0.00035 0.00030 0.00171 0.00201 2.07507 R19 2.90408 -0.00130 0.00008 0.00006 0.00018 2.90425 R20 2.67303 0.00035 0.00038 -0.00000 0.00037 2.67340 R21 2.09186 -0.00016 -0.00021 -0.00010 -0.00031 2.09155 R22 1.83536 0.00020 -0.00000 -0.00018 -0.00018 1.83518 R23 2.66325 0.00145 0.00011 -0.00193 -0.00182 2.66142 R24 2.06699 0.00023 0.00002 0.00093 0.00095 2.06794 R25 2.63988 0.00097 0.00025 -0.00142 -0.00117 2.63871 R26 2.69483 0.00154 0.00011 0.00259 0.00258 2.69741 R27 2.88062 -0.00033 0.00003 -0.00090 -0.00091 2.87971 R28 2.67443 0.00078 -0.00005 0.00151 0.00146 2.67589 R29 2.08378 -0.00050 0.00005 -0.00139 -0.00134 2.08244 R30 1.83338 0.00031 0.00003 0.00003 0.00006 1.83344 R31 2.70624 -0.00025 -0.00009 -0.00165 -0.00174 2.70450 R32 2.67035 -0.00244 -0.00019 -0.00020 -0.00036 2.66999 R33 2.90752 -0.00083 -0.00048 -0.00313 -0.00353 2.90399 R34 2.07399 -0.00017 0.00003 -0.00095 -0.00092 2.07307 R35 2.93273 -0.00086 -0.00022 -0.00378 -0.00421 2.92852 R36 2.88605 0.00037 0.00022 -0.00096 -0.00075 2.88531 R37 2.06749 -0.00032 0.00008 0.00039 0.00047 2.06796 R38 2.87496 -0.00073 0.00014 -0.00260 -0.00244 2.87252 R39 2.69083 0.00008 0.00012 -0.00112 -0.00100 2.68983 R40 2.07656 0.00022 0.00002 0.00074 0.00076 2.07732 R41 1.83781 0.00010 -0.00005 0.00003 -0.00002 1.83779 R42 2.91773 0.00212 -0.00029 -0.00014 -0.00044 2.91729 R43 2.90973 -0.00035 0.00032 -0.00333 -0.00302 2.90671 R44 2.07382 -0.00019 -0.00011 -0.00040 -0.00051 2.07331 R45 2.72563 -0.00339 -0.00022 0.00098 0.00073 2.72636 R46 2.88631 -0.00063 0.00002 -0.00318 -0.00312 2.88319 R47 2.67453 0.00038 0.00024 -0.00061 -0.00037 2.67416 R48 2.09194 -0.00026 -0.00019 -0.00061 -0.00080 2.09114 R49 2.70224 0.00034 0.00006 0.00044 0.00050 2.70274 R50 2.08476 -0.00011 -0.00011 -0.00008 -0.00018 2.08458 R51 2.67517 0.00066 0.00024 0.00052 0.00077 2.67594 R52 2.08509 -0.00037 -0.00006 -0.00056 -0.00063 2.08447 R53 2.08977 -0.00021 -0.00017 0.00039 0.00022 2.08999 R54 1.83481 0.00047 0.00002 0.00050 0.00052 1.83533 R55 2.71991 0.00007 0.00023 0.00051 0.00074 2.72065 R56 2.87824 0.00319 0.00060 -0.00075 -0.00016 2.87809 R57 2.07574 -0.00011 -0.00002 -0.00015 -0.00017 2.07557 R58 2.89622 -0.00013 -0.00009 -0.00018 -0.00027 2.89595 R59 2.69712 -0.00000 0.00011 -0.00009 0.00002 2.69714 R60 2.06605 0.00002 -0.00002 0.00005 0.00002 2.06607 R61 2.90270 0.00088 0.00049 0.00127 0.00168 2.90438 R62 2.86303 -0.00076 0.00048 -0.00104 -0.00056 2.86247 R63 2.06889 0.00030 0.00009 0.00043 0.00052 2.06941 R64 2.89177 0.00046 0.00085 0.00006 0.00087 2.89264 R65 2.72190 0.00003 -0.00029 -0.00005 -0.00034 2.72156 R66 2.06683 -0.00093 -0.00003 -0.00141 -0.00144 2.06539 R67 1.83669 0.00020 -0.00001 -0.00019 -0.00020 1.83649 R68 1.83104 0.00015 0.00002 -0.00016 -0.00014 1.83090 R69 1.83032 0.00018 0.00005 -0.00029 -0.00025 1.83007 R70 2.65901 0.00042 0.00020 0.00019 0.00040 2.65941 R71 2.68050 0.00143 0.00022 -0.00057 -0.00035 2.68015 R72 2.08192 -0.00047 -0.00000 0.00024 0.00024 2.08217 R73 2.07617 -0.00032 -0.00000 -0.00022 -0.00022 2.07595 R74 2.90454 0.00002 -0.00015 0.00079 0.00065 2.90519 R75 2.67220 0.00034 0.00043 -0.00010 0.00033 2.67254 R76 2.09005 -0.00010 -0.00019 0.00008 -0.00011 2.08994 R77 1.83607 0.00017 -0.00001 -0.00013 -0.00015 1.83592 R78 2.68433 0.00070 0.00006 -0.00011 -0.00005 2.68428 R79 2.09294 -0.00010 -0.00026 -0.00002 -0.00028 2.09266 R80 2.69998 0.00113 0.00046 0.00041 0.00087 2.70085 R81 2.08024 0.00004 -0.00006 -0.00032 -0.00038 2.07986 R82 2.07558 0.00009 -0.00018 0.00015 -0.00003 2.07555 R83 1.83966 0.00024 0.00005 0.00005 0.00010 1.83976 R84 2.66066 0.00047 0.00023 0.00021 0.00044 2.66111 R85 2.08196 -0.00012 -0.00010 -0.00010 -0.00021 2.08175 R86 1.84225 0.00042 0.00038 0.00075 0.00113 1.84338 R87 1.83255 0.00028 0.00004 -0.00002 0.00002 1.83257 R88 1.83825 0.00074 -0.00001 0.00076 0.00075 1.83899 R89 1.82909 0.00039 0.00010 -0.00020 -0.00009 1.82900 R90 1.83485 0.00029 0.00003 -0.00006 -0.00003 1.83481 A1 1.82883 0.00265 0.00117 0.00215 0.00336 1.83219 A2 2.00923 -0.00163 0.00018 0.00172 0.00179 2.01102 A3 1.90726 0.00062 -0.00016 0.00077 0.00063 1.90789 A4 1.91941 -0.00231 -0.00029 -0.00293 -0.00323 1.91618 A5 1.91343 0.00060 -0.00002 0.00101 0.00095 1.91438 A6 1.88434 0.00019 -0.00080 -0.00254 -0.00331 1.88102 A7 1.96622 0.00061 0.00024 0.00315 0.00332 1.96954 A8 1.98758 0.00627 0.00156 0.00059 0.00221 1.98979 A9 1.88800 -0.00060 -0.00011 0.00296 0.00285 1.89085 A10 1.82922 -0.00379 -0.00030 -0.00725 -0.00752 1.82170 A11 1.91993 -0.00101 -0.00060 -0.00060 -0.00119 1.91873 A12 1.87015 -0.00177 -0.00089 0.00080 -0.00014 1.87002 A13 2.06957 0.00161 -0.00032 0.00211 0.00178 2.07136 A14 1.96027 0.00145 0.00108 0.00235 0.00338 1.96365 A15 1.92439 -0.00015 -0.00075 -0.00293 -0.00366 1.92073 A16 1.88242 -0.00062 -0.00007 0.00065 0.00060 1.88302 A17 1.96283 -0.00054 -0.00060 0.00120 0.00064 1.96347 A18 1.89535 -0.00052 -0.00057 -0.00288 -0.00345 1.89190 A19 1.83210 0.00028 0.00091 0.00152 0.00242 1.83451 A20 1.99227 -0.00063 -0.00085 0.00617 0.00527 1.99754 A21 1.87695 0.00097 0.00111 0.01284 0.01395 1.89090 A22 1.88050 -0.00147 -0.00020 0.00144 0.00117 1.88167 A23 1.95396 0.00038 -0.00074 -0.00883 -0.00958 1.94438 A24 1.93656 -0.00272 -0.00046 0.00051 -0.00001 1.93656 A25 1.92822 0.00240 0.00058 -0.00245 -0.00181 1.92640 A26 1.88762 0.00027 -0.00029 -0.00344 -0.00377 1.88385 A27 1.82346 0.00164 -0.00002 0.00026 0.00040 1.82386 A28 1.94791 -0.00163 0.00087 0.00012 0.00145 1.94936 A29 1.92711 0.00039 -0.00112 0.00174 0.00052 1.92763 A30 1.93605 -0.00053 0.00043 0.00255 0.00218 1.93823 A31 1.91984 0.00033 -0.00073 -0.00128 -0.00171 1.91813 A32 1.90833 -0.00013 0.00054 -0.00320 -0.00270 1.90563 A33 1.90733 -0.00230 0.00088 -0.00454 -0.00369 1.90363 A34 1.88682 0.00033 0.00022 0.00223 0.00245 1.88927 A35 1.90773 0.00121 -0.00007 0.00294 0.00288 1.91061 A36 1.98378 0.00091 -0.00061 -0.00002 -0.00062 1.98317 A37 1.84204 0.00028 0.00051 0.00152 0.00203 1.84408 A38 1.93511 -0.00044 -0.00088 -0.00210 -0.00300 1.93211 A39 1.87714 -0.00002 -0.00091 0.00035 -0.00056 1.87658 A40 1.90027 0.00220 -0.00056 -0.00069 -0.00127 1.89900 A41 1.98192 -0.00134 -0.00134 0.00025 -0.00107 1.98085 A42 1.83081 -0.00165 0.00051 -0.00065 -0.00014 1.83067 A43 1.87077 -0.00225 0.00085 0.00093 0.00177 1.87255 A44 1.95086 0.00085 -0.00044 -0.00030 -0.00073 1.95012 A45 1.93063 0.00230 0.00090 0.00040 0.00130 1.93193 A46 2.07449 -0.00530 -0.00061 -0.00725 -0.00786 2.06663 A47 2.05972 0.00002 0.00101 0.00361 0.00329 2.06301 A48 1.93195 0.00042 0.00071 0.00231 0.00202 1.93397 A49 1.93153 -0.00019 0.00048 0.00216 0.00301 1.93454 A50 1.88026 0.00004 0.00009 -0.00044 -0.00013 1.88012 A51 1.92658 -0.00042 -0.00112 -0.00406 -0.00476 1.92182 A52 1.87818 -0.00011 -0.00019 0.00103 0.00101 1.87919 A53 1.91394 0.00027 0.00003 -0.00097 -0.00113 1.91281 A54 1.88307 0.00002 -0.00060 -0.00055 -0.00115 1.88191 A55 2.06885 0.00357 0.00018 -0.00537 -0.00519 2.06366 A56 1.91434 -0.00297 -0.00051 0.00835 0.00789 1.92224 A57 1.93699 0.00185 0.00068 -0.01155 -0.01088 1.92611 A58 1.93357 0.00023 0.00130 0.00658 0.00786 1.94143 A59 1.89982 0.00208 -0.00104 -0.00123 -0.00244 1.89738 A60 1.84623 -0.00135 -0.00085 -0.00314 -0.00399 1.84224 A61 1.93045 -0.00001 0.00029 0.00149 0.00189 1.93234 A62 1.96517 -0.00028 0.00025 0.00110 0.00019 1.96536 A63 1.96084 0.00002 -0.00024 0.00178 0.00201 1.96285 A64 1.80247 0.00025 0.00033 0.00260 0.00316 1.80563 A65 1.94641 0.00060 0.00058 0.00305 0.00409 1.95050 A66 1.88291 -0.00018 -0.00034 -0.00205 -0.00218 1.88073 A67 1.89770 -0.00048 -0.00067 -0.00718 -0.00810 1.88960 A68 1.91867 -0.00004 0.00093 -0.00015 -0.00012 1.91856 A69 1.86552 0.00021 0.00050 0.00376 0.00477 1.87029 A70 1.90475 -0.00017 -0.00055 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-0.00435 0.01057 0.00610 -0.60291 D177 1.50096 0.00012 -0.00526 0.01479 0.00954 1.51050 D178 -1.25886 -0.00021 0.00223 -0.03796 -0.03613 -1.29499 D179 2.92963 -0.00019 0.00109 -0.03162 -0.03008 2.89955 D180 0.90377 -0.00024 0.00131 -0.03747 -0.03620 0.86757 D181 -3.12721 0.00005 -0.00134 0.01684 0.01551 -3.11170 D182 -1.00685 0.00033 -0.00102 0.01968 0.01866 -0.98819 D183 1.08134 0.00002 -0.00146 0.01860 0.01713 1.09847 D184 1.02136 -0.00096 -0.00209 -0.00171 -0.00381 1.01755 D185 -3.08065 0.00236 -0.00272 -0.00109 -0.00381 -3.08446 D186 -1.04540 0.00019 -0.00259 -0.00252 -0.00511 -1.05051 D187 0.93635 0.00048 0.01428 -0.00721 0.00705 0.94340 D188 3.04090 0.00089 0.01425 -0.00555 0.00870 3.04959 D189 -1.20796 0.00003 0.01413 -0.00633 0.00779 -1.20016 D190 -1.20272 -0.00043 0.01376 -0.00729 0.00647 -1.19625 D191 0.90182 -0.00003 0.01373 -0.00562 0.00811 0.90994 D192 2.93616 -0.00089 0.01361 -0.00641 0.00721 2.94337 D193 3.02850 0.00016 0.01382 -0.00566 0.00815 3.03665 D194 -1.15014 0.00056 0.01379 -0.00399 0.00980 -1.14034 D195 0.88419 -0.00029 0.01367 -0.00478 0.00889 0.89308 D196 -0.89856 -0.00023 0.00078 -0.00230 -0.00150 -0.90006 D197 -3.07066 -0.00012 0.00104 -0.00247 -0.00143 -3.07208 D198 1.11308 -0.00016 0.00146 -0.00119 0.00027 1.11335 D199 -3.08758 0.00006 0.00073 -0.00005 0.00069 -3.08689 D200 1.02350 0.00018 0.00099 -0.00023 0.00076 1.02427 D201 -1.07594 0.00013 0.00141 0.00106 0.00246 -1.07348 D202 1.18516 -0.00009 0.00079 -0.00295 -0.00216 1.18300 D203 -0.98694 0.00003 0.00105 -0.00313 -0.00208 -0.98903 D204 -3.08639 -0.00002 0.00147 -0.00184 -0.00038 -3.08677 D205 -1.17222 -0.00005 0.00124 -0.01663 -0.01538 -1.18760 D206 1.00490 -0.00020 0.00183 -0.01823 -0.01641 0.98849 D207 3.05285 -0.00003 0.00141 -0.01589 -0.01448 3.03837 D208 -1.01470 -0.00077 0.00690 0.02342 0.03038 -0.98432 D209 -3.13742 -0.00065 0.00680 0.02343 0.03026 -3.10716 D210 1.04250 -0.00071 0.00784 0.02566 0.03350 1.07600 D211 -3.09083 0.00043 0.00680 0.02519 0.03204 -3.05878 D212 1.06964 0.00055 0.00670 0.02520 0.03192 1.10156 D213 -1.03362 0.00049 0.00774 0.02743 0.03515 -0.99847 D214 1.07164 -0.00019 0.00754 0.02673 0.03427 1.10591 D215 -1.05107 -0.00007 0.00745 0.02673 0.03415 -1.01693 D216 3.12885 -0.00013 0.00849 0.02896 0.03738 -3.11696 D217 1.24737 -0.00079 0.00196 -0.01198 -0.00990 1.23748 D218 -0.86184 -0.00040 0.00120 -0.01257 -0.01128 -0.87312 D219 -2.93219 -0.00061 0.00096 -0.01381 -0.01275 -2.94494 D220 -2.95050 -0.00063 0.00307 -0.00790 -0.00492 -2.95542 D221 1.22347 -0.00024 0.00230 -0.00848 -0.00630 1.21717 D222 -0.84688 -0.00044 0.00206 -0.00973 -0.00777 -0.85465 D223 -0.82438 0.00014 0.00259 -0.01011 -0.00751 -0.83188 D224 -2.93359 0.00053 0.00183 -0.01069 -0.00889 -2.94248 D225 1.27924 0.00033 0.00158 -0.01194 -0.01036 1.26889 D226 0.96452 -0.00025 -0.00495 -0.00220 -0.00734 0.95718 D227 3.08564 -0.00003 -0.00467 -0.00082 -0.00561 3.08003 D228 -1.08712 -0.00025 -0.00599 -0.00607 -0.01211 -1.09923 D229 3.12771 -0.00000 -0.00544 -0.00120 -0.00675 3.12096 D230 -1.03435 0.00022 -0.00516 0.00018 -0.00502 -1.03937 D231 1.07606 0.00001 -0.00648 -0.00506 -0.01152 1.06455 D232 -1.14956 0.00003 -0.00497 -0.00321 -0.00825 -1.15781 D233 0.97156 0.00026 -0.00468 -0.00183 -0.00652 0.96504 D234 3.08198 0.00004 -0.00601 -0.00707 -0.01302 3.06897 D235 1.04255 0.00028 -0.00092 -0.00120 -0.00218 1.04037 D236 -1.12375 -0.00014 -0.00136 -0.00009 -0.00138 -1.12514 D237 3.10707 0.00011 -0.00165 0.00056 -0.00110 3.10597 D238 -1.06995 0.00029 -0.00005 0.00402 0.00398 -1.06598 D239 1.05312 0.00025 0.00034 0.00516 0.00551 1.05863 D240 -3.13185 0.00010 -0.00013 0.00329 0.00316 -3.12869 D241 3.11051 0.00046 0.00097 -0.00914 -0.00817 3.10234 D242 1.05368 -0.00126 0.00024 -0.01227 -0.01201 1.04167 D243 -1.05945 0.00127 0.00187 -0.00839 -0.00653 -1.06599 D244 0.98561 -0.00010 0.00067 -0.00181 -0.00114 0.98447 D245 -1.18760 0.00005 0.00079 -0.00257 -0.00179 -1.18938 D246 2.98192 0.00011 0.00121 0.00034 0.00155 2.98347 D247 3.10402 -0.00011 0.00084 -0.00095 -0.00011 3.10391 D248 0.93081 0.00005 0.00095 -0.00171 -0.00076 0.93005 D249 -1.18286 0.00010 0.00137 0.00121 0.00258 -1.18028 D250 -1.05370 -0.00012 0.00017 -0.00306 -0.00289 -1.05659 D251 3.05628 0.00003 0.00029 -0.00382 -0.00353 3.05274 D252 0.94261 0.00009 0.00071 -0.00090 -0.00020 0.94241 D253 3.05800 -0.00021 0.00061 -0.01707 -0.01646 3.04154 D254 0.91724 -0.00007 0.00055 -0.01724 -0.01668 0.90056 D255 -1.15592 -0.00012 0.00068 -0.01654 -0.01587 -1.17179 D256 2.74643 -0.00079 0.00556 -0.06659 -0.06117 2.68526 D257 0.64803 -0.00038 0.00359 -0.07076 -0.06702 0.58101 D258 -1.45060 -0.00047 0.00473 -0.06640 -0.06167 -1.51228 D259 -3.07731 0.00022 -0.00158 0.02689 0.02530 -3.05200 D260 -0.98738 -0.00028 0.00033 0.02903 0.02933 -0.95805 D261 1.12912 0.00044 -0.00160 0.02604 0.02448 1.15360 D262 0.98445 -0.00023 -0.00032 0.00036 0.00004 0.98448 D263 3.12940 0.00019 -0.00040 0.00210 0.00170 3.13110 D264 -1.04653 0.00005 -0.00052 0.00016 -0.00036 -1.04689 Item Value Threshold Converged? Maximum Force 0.006784 0.002500 NO RMS Force 0.001224 0.001667 YES Maximum Displacement 0.798906 0.010000 NO RMS Displacement 0.105424 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101024 0.792076 -1.633161 2 6 0 0.857505 -0.546932 -1.464859 3 8 0 -0.672783 0.931063 -0.441249 4 6 0 1.000109 2.038692 -1.822934 5 8 0 2.047057 -0.619105 -2.264235 6 6 0 0.046758 -1.775890 -1.878738 7 6 0 -1.761597 1.788239 -0.451373 8 6 0 2.244200 1.740645 -2.655807 9 8 0 0.232069 3.120399 -2.354827 10 6 0 2.925346 0.477195 -2.106550 11 8 0 -1.068707 -1.885077 -1.014835 12 8 0 -2.833442 1.012003 0.090580 13 6 0 -1.499092 3.069409 0.415529 14 8 0 3.074456 2.885947 -2.637370 15 8 0 3.266072 0.735145 -0.764588 16 6 0 -1.485039 -3.159718 -0.625306 17 6 0 -4.089308 1.654838 0.307503 18 6 0 -2.540803 3.198316 1.520258 19 8 0 -0.198081 3.042017 0.973861 20 6 0 3.978833 -0.273182 -0.041080 21 8 0 -1.567584 -3.235159 0.783159 22 6 0 -2.867505 -3.474859 -1.217752 23 6 0 -3.936863 3.064004 0.934085 24 6 0 -4.954026 1.685400 -0.950498 25 8 0 -2.350279 4.469916 2.130825 26 6 0 3.712705 0.029966 1.449048 27 6 0 5.481217 -0.229341 -0.368002 28 6 0 -2.447692 -2.257744 1.376061 29 6 0 -3.890827 -2.499620 -0.643703 30 8 0 -2.809162 -3.411345 -2.630225 31 8 0 -4.854987 3.295233 2.006062 32 8 0 -5.340197 0.359270 -1.262648 33 8 0 4.533168 -0.803687 2.288464 34 6 0 2.270836 -0.189587 1.887677 35 6 0 6.279648 -1.072126 0.632342 36 8 0 5.744103 -0.625020 -1.713891 37 6 0 -3.879466 -2.527419 0.886723 38 6 0 -2.289903 -2.373480 2.878123 39 8 0 -5.207548 -2.774601 -1.158263 40 6 0 5.918123 -0.676756 2.073335 41 8 0 1.871366 -1.506133 1.543252 42 8 0 7.654553 -0.919287 0.338465 43 8 0 -4.776958 -1.558958 1.410458 44 8 0 -1.001716 -1.862819 3.228110 45 8 0 6.398479 0.625908 2.308584 46 1 0 -0.569916 0.724806 -2.505991 47 1 0 1.110016 -0.668391 -0.410220 48 1 0 1.318931 2.374737 -0.836602 49 1 0 0.700121 -2.655114 -1.790095 50 1 0 -0.284392 -1.704427 -2.923826 51 1 0 -2.001854 2.091016 -1.479178 52 1 0 1.943816 1.491778 -3.691589 53 1 0 0.105860 2.950989 -3.302705 54 1 0 3.814151 0.211173 -2.686870 55 1 0 -1.600071 3.946838 -0.243469 56 1 0 3.912458 2.652240 -3.066845 57 1 0 -0.754014 -3.923351 -0.918429 58 1 0 -4.579926 1.012745 1.045435 59 1 0 -2.385538 2.394140 2.253461 60 1 0 -0.160343 3.815162 1.562601 61 1 0 3.574460 -1.265160 -0.278137 62 1 0 -3.132489 -4.499057 -0.893199 63 1 0 -4.063884 3.851867 0.172511 64 1 0 -4.401034 2.157329 -1.780080 65 1 0 -5.835836 2.320934 -0.746315 66 1 0 -3.080808 4.575229 2.762092 67 1 0 3.963628 1.084426 1.626565 68 1 0 5.825249 0.806398 -0.302952 69 1 0 -2.146381 -1.250754 1.068834 70 1 0 -3.667669 -1.485272 -0.984081 71 1 0 -3.716662 -3.228505 -2.925966 72 1 0 -5.738245 3.435054 1.633217 73 1 0 -5.866380 0.372017 -2.075564 74 1 0 2.236876 -0.033380 2.977854 75 1 0 1.630367 0.570022 1.419068 76 1 0 5.968907 -2.127900 0.523238 77 1 0 5.539092 -1.571758 -1.788216 78 1 0 -4.179750 -3.537841 1.226117 79 1 0 -2.390014 -3.428029 3.176885 80 1 0 -3.085721 -1.791655 3.362368 81 1 0 -5.430337 -3.687109 -0.902316 82 1 0 6.367689 -1.388258 2.784118 83 1 0 0.959762 -1.644920 1.861474 84 1 0 8.160691 -1.378540 1.026462 85 1 0 -5.511697 -1.514950 0.773867 86 1 0 -0.863737 -2.009255 4.174830 87 1 0 6.150520 0.856290 3.218621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1016077 0.0468885 0.0421924 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6949.6158146778 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.30388191 A.U. after 12 cycles Convg = 0.3801D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008352799 RMS 0.001163691 Step number 15 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00025 0.00237 0.00244 0.00354 0.00445 Eigenvalues --- 0.00478 0.00488 0.00512 0.00518 0.00644 Eigenvalues --- 0.00652 0.00806 0.00907 0.01145 0.01226 Eigenvalues --- 0.01273 0.01288 0.01314 0.01319 0.01326 Eigenvalues --- 0.01331 0.01335 0.01336 0.01342 0.01350 Eigenvalues --- 0.01361 0.01377 0.01387 0.01409 0.01447 Eigenvalues --- 0.01510 0.01848 0.02129 0.02473 0.02551 Eigenvalues --- 0.02702 0.02849 0.02940 0.03043 0.03088 Eigenvalues --- 0.03148 0.03303 0.03450 0.03945 0.04135 Eigenvalues --- 0.04239 0.04289 0.04375 0.04504 0.04515 Eigenvalues --- 0.04610 0.04620 0.04709 0.04722 0.04749 Eigenvalues --- 0.04775 0.04826 0.04876 0.04929 0.04983 Eigenvalues --- 0.05132 0.05149 0.05161 0.05201 0.05257 Eigenvalues --- 0.05300 0.05336 0.05404 0.05507 0.05552 Eigenvalues --- 0.05645 0.05714 0.05812 0.05841 0.05918 Eigenvalues --- 0.05939 0.06027 0.06092 0.06151 0.06270 Eigenvalues --- 0.06446 0.06469 0.06525 0.06583 0.06672 Eigenvalues --- 0.06877 0.06956 0.06984 0.06999 0.07084 Eigenvalues --- 0.07174 0.07299 0.07317 0.07360 0.07672 Eigenvalues --- 0.07861 0.08107 0.08339 0.08552 0.08976 Eigenvalues --- 0.09002 0.09119 0.09857 0.10247 0.10474 Eigenvalues --- 0.10570 0.10720 0.10769 0.10949 0.11054 Eigenvalues --- 0.11091 0.11214 0.11560 0.12521 0.13561 Eigenvalues --- 0.13635 0.13667 0.13722 0.14025 0.14426 Eigenvalues --- 0.15029 0.15560 0.15868 0.15954 0.15983 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16009 0.16022 0.16041 0.16059 0.16109 Eigenvalues --- 0.16236 0.16408 0.16614 0.16775 0.17147 Eigenvalues --- 0.17390 0.17481 0.17891 0.18088 0.18325 Eigenvalues --- 0.18814 0.18848 0.19127 0.19273 0.19696 Eigenvalues --- 0.19807 0.19928 0.20087 0.20261 0.20793 Eigenvalues --- 0.21506 0.22188 0.22440 0.22877 0.24482 Eigenvalues --- 0.24781 0.25212 0.25532 0.25906 0.26038 Eigenvalues --- 0.26286 0.26418 0.26651 0.26804 0.26844 Eigenvalues --- 0.26882 0.26975 0.27183 0.27266 0.27412 Eigenvalues --- 0.27522 0.27641 0.27792 0.27984 0.29332 Eigenvalues --- 0.29615 0.31383 0.34031 0.34174 0.34202 Eigenvalues --- 0.34270 0.34287 0.34292 0.34293 0.34306 Eigenvalues --- 0.34317 0.34336 0.34354 0.34379 0.34386 Eigenvalues --- 0.34408 0.34410 0.34420 0.34490 0.34494 Eigenvalues --- 0.34512 0.34548 0.34565 0.34596 0.34623 Eigenvalues --- 0.34656 0.34708 0.34752 0.34872 0.34940 Eigenvalues --- 0.36525 0.37068 0.37518 0.37793 0.37920 Eigenvalues --- 0.37983 0.38333 0.38483 0.38801 0.38952 Eigenvalues --- 0.39035 0.39201 0.39810 0.41131 0.41189 Eigenvalues --- 0.41265 0.41323 0.41400 0.41418 0.41443 Eigenvalues --- 0.41483 0.41519 0.41686 0.41872 0.42040 Eigenvalues --- 0.42251 0.42720 0.43706 0.48625 0.51078 Eigenvalues --- 0.51134 0.51195 0.51216 0.51220 0.51281 Eigenvalues --- 0.51334 0.51346 0.51356 0.51373 0.51395 Eigenvalues --- 0.51468 0.51533 0.53797 0.81487 2.13133 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.918 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.56204 -0.56204 Cosine: 0.918 > 0.500 Length: 1.147 GDIIS step was calculated using 2 of the last 15 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.13779430 RMS(Int)= 0.00542216 Iteration 2 RMS(Cart)= 0.01538912 RMS(Int)= 0.00033827 Iteration 3 RMS(Cart)= 0.00006652 RMS(Int)= 0.00033630 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033630 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92360 -0.00052 0.00045 0.00451 0.00490 2.92850 R2 2.69824 0.00065 0.00018 0.00305 0.00322 2.70146 R3 2.92659 0.00070 0.00015 0.00292 0.00305 2.92963 R4 2.08429 0.00032 -0.00009 -0.00083 -0.00091 2.08338 R5 2.71177 -0.00262 -0.00002 -0.00008 -0.00013 2.71164 R6 2.89007 -0.00136 -0.00002 0.00100 0.00098 2.89105 R7 2.06212 -0.00023 0.00017 0.00222 0.00238 2.06450 R8 2.61873 0.00173 0.00003 -0.00002 0.00001 2.61875 R9 2.88471 -0.00019 -0.00019 -0.00169 -0.00184 2.88287 R10 2.70098 0.00029 -0.00006 -0.00013 -0.00019 2.70079 R11 2.05922 -0.00002 -0.00009 -0.00063 -0.00072 2.05850 R12 2.67123 -0.00160 -0.00019 -0.00191 -0.00208 2.66915 R13 2.67415 -0.00239 -0.00021 -0.00311 -0.00332 2.67084 R14 2.07679 -0.00029 -0.00011 -0.00123 -0.00135 2.07544 R15 2.07610 0.00013 0.00017 0.00159 0.00176 2.07786 R16 2.70245 0.00003 0.00012 0.00165 0.00223 2.70467 R17 2.96502 -0.00080 0.00015 0.00385 0.00437 2.96939 R18 2.07507 0.00032 0.00030 0.00211 0.00241 2.07748 R19 2.90425 -0.00025 0.00003 0.00003 0.00012 2.90437 R20 2.67340 0.00043 0.00006 -0.00053 -0.00048 2.67292 R21 2.09155 -0.00007 -0.00005 -0.00000 -0.00005 2.09150 R22 1.83518 0.00018 -0.00003 -0.00019 -0.00022 1.83496 R23 2.66142 0.00265 -0.00027 -0.00167 -0.00194 2.65949 R24 2.06794 -0.00011 0.00014 0.00069 0.00083 2.06878 R25 2.63871 0.00085 -0.00017 -0.00223 -0.00241 2.63630 R26 2.69741 0.00114 0.00039 0.00407 0.00425 2.70166 R27 2.87971 -0.00024 -0.00014 -0.00164 -0.00188 2.87784 R28 2.67589 0.00126 0.00022 0.00234 0.00256 2.67845 R29 2.08244 -0.00051 -0.00020 -0.00211 -0.00231 2.08013 R30 1.83344 0.00028 0.00001 0.00010 0.00011 1.83355 R31 2.70450 0.00143 -0.00026 -0.00042 -0.00068 2.70382 R32 2.66999 -0.00223 -0.00005 0.00020 0.00014 2.67012 R33 2.90399 -0.00064 -0.00053 -0.00380 -0.00436 2.89963 R34 2.07307 -0.00018 -0.00014 -0.00154 -0.00167 2.07140 R35 2.92852 -0.00097 -0.00063 -0.00512 -0.00627 2.92225 R36 2.88531 0.00033 -0.00011 -0.00050 -0.00061 2.88470 R37 2.06796 -0.00028 0.00007 0.00002 0.00009 2.06805 R38 2.87252 -0.00029 -0.00036 -0.00269 -0.00305 2.86947 R39 2.68983 -0.00005 -0.00015 -0.00182 -0.00197 2.68786 R40 2.07732 0.00031 0.00011 0.00089 0.00100 2.07832 R41 1.83779 -0.00003 -0.00000 0.00024 0.00024 1.83803 R42 2.91729 0.00258 -0.00007 -0.00086 -0.00093 2.91636 R43 2.90671 0.00080 -0.00045 -0.00232 -0.00277 2.90394 R44 2.07331 -0.00005 -0.00008 -0.00075 -0.00083 2.07248 R45 2.72636 -0.00298 0.00011 0.00095 0.00109 2.72744 R46 2.88319 -0.00007 -0.00047 -0.00291 -0.00340 2.87979 R47 2.67416 0.00090 -0.00006 -0.00070 -0.00076 2.67340 R48 2.09114 -0.00022 -0.00012 -0.00119 -0.00131 2.08984 R49 2.70274 0.00048 0.00008 -0.00049 -0.00041 2.70233 R50 2.08458 -0.00004 -0.00003 -0.00031 -0.00034 2.08424 R51 2.67594 0.00147 0.00011 0.00060 0.00071 2.67665 R52 2.08447 -0.00047 -0.00009 -0.00109 -0.00118 2.08328 R53 2.08999 -0.00022 0.00003 0.00061 0.00064 2.09064 R54 1.83533 0.00044 0.00008 0.00086 0.00093 1.83627 R55 2.72065 -0.00009 0.00011 0.00105 0.00117 2.72182 R56 2.87809 0.00289 -0.00002 0.00073 0.00071 2.87880 R57 2.07557 -0.00006 -0.00003 -0.00020 -0.00022 2.07535 R58 2.89595 -0.00035 -0.00004 0.00006 0.00002 2.89597 R59 2.69714 0.00003 0.00000 -0.00021 -0.00021 2.69693 R60 2.06607 0.00004 0.00000 0.00001 0.00001 2.06608 R61 2.90438 0.00076 0.00025 0.00218 0.00246 2.90684 R62 2.86247 -0.00106 -0.00008 -0.00173 -0.00182 2.86065 R63 2.06941 0.00022 0.00008 -0.00024 -0.00017 2.06924 R64 2.89264 0.00042 0.00013 0.00214 0.00228 2.89492 R65 2.72156 0.00037 -0.00005 0.00012 0.00007 2.72164 R66 2.06539 -0.00092 -0.00022 -0.00182 -0.00203 2.06336 R67 1.83649 0.00031 -0.00003 -0.00003 -0.00006 1.83642 R68 1.83090 0.00014 -0.00002 -0.00027 -0.00029 1.83061 R69 1.83007 0.00032 -0.00004 -0.00012 -0.00016 1.82992 R70 2.65941 -0.00010 0.00006 -0.00007 -0.00001 2.65940 R71 2.68015 0.00211 -0.00005 -0.00205 -0.00210 2.67805 R72 2.08217 -0.00053 0.00004 0.00076 0.00079 2.08296 R73 2.07595 -0.00023 -0.00003 -0.00033 -0.00036 2.07559 R74 2.90519 -0.00034 0.00010 0.00096 0.00106 2.90625 R75 2.67254 0.00047 0.00005 -0.00044 -0.00039 2.67215 R76 2.08994 -0.00004 -0.00002 0.00014 0.00013 2.09007 R77 1.83592 0.00023 -0.00002 -0.00016 -0.00018 1.83574 R78 2.68428 0.00074 -0.00001 -0.00075 -0.00076 2.68352 R79 2.09266 0.00022 -0.00004 -0.00029 -0.00033 2.09233 R80 2.70085 0.00128 0.00013 0.00211 0.00224 2.70309 R81 2.07986 0.00009 -0.00006 -0.00063 -0.00069 2.07918 R82 2.07555 0.00016 -0.00000 -0.00033 -0.00034 2.07522 R83 1.83976 0.00011 0.00002 0.00004 0.00005 1.83981 R84 2.66111 0.00051 0.00007 0.00020 0.00027 2.66137 R85 2.08175 -0.00005 -0.00003 -0.00014 -0.00017 2.08158 R86 1.84338 0.00013 0.00017 0.00326 0.00343 1.84681 R87 1.83257 0.00029 0.00000 0.00005 0.00006 1.83263 R88 1.83899 0.00039 0.00011 0.00118 0.00129 1.84028 R89 1.82900 0.00033 -0.00001 -0.00003 -0.00005 1.82895 R90 1.83481 0.00031 -0.00000 -0.00002 -0.00003 1.83479 A1 1.83219 -0.00042 0.00050 -0.00091 -0.00031 1.83188 A2 2.01102 -0.00096 0.00027 0.00224 0.00228 2.01330 A3 1.90789 0.00035 0.00009 0.00171 0.00185 1.90974 A4 1.91618 0.00031 -0.00048 -0.00308 -0.00351 1.91267 A5 1.91438 0.00026 0.00014 0.00272 0.00282 1.91719 A6 1.88102 0.00048 -0.00049 -0.00246 -0.00287 1.87815 A7 1.96954 0.00122 0.00050 0.00475 0.00507 1.97461 A8 1.98979 0.00148 0.00033 0.00260 0.00304 1.99283 A9 1.89085 -0.00031 0.00043 0.00129 0.00171 1.89257 A10 1.82170 -0.00067 -0.00112 -0.00824 -0.00931 1.81239 A11 1.91873 -0.00097 -0.00018 0.00051 0.00036 1.91909 A12 1.87002 -0.00093 -0.00002 -0.00140 -0.00147 1.86855 A13 2.07136 0.00427 0.00027 0.00946 0.00973 2.08108 A14 1.96365 0.00049 0.00051 0.00534 0.00575 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0.01104 0.09576 0.10717 -2.66767 D88 -0.88001 0.00005 0.00776 0.06200 0.07019 -0.80982 D89 -2.99859 -0.00007 0.00689 0.05573 0.06276 -2.93583 D90 1.19956 -0.00008 0.00751 0.05960 0.06700 1.26657 D91 -3.02658 0.00038 0.00747 0.05547 0.06331 -2.96327 D92 1.13802 0.00026 0.00660 0.04920 0.05587 1.19390 D93 -0.94700 0.00025 0.00723 0.05306 0.06012 -0.88689 D94 1.17199 -0.00002 0.00799 0.06017 0.06827 1.24025 D95 -0.94659 -0.00014 0.00712 0.05391 0.06083 -0.88576 D96 -3.03162 -0.00016 0.00775 0.05777 0.06507 -2.96655 D97 -3.03939 -0.00029 -0.00137 -0.00469 -0.00525 -3.04464 D98 -0.89316 -0.00057 -0.00116 -0.00142 -0.00339 -0.89654 D99 1.17088 -0.00019 -0.00151 -0.00513 -0.00665 1.16423 D100 -2.76172 -0.00132 0.00124 0.00049 0.00172 -2.76000 D101 1.41103 -0.00124 0.00102 0.00017 0.00120 1.41223 D102 -0.71694 -0.00105 0.00157 0.00264 0.00421 -0.71273 D103 1.00018 -0.00042 -0.00230 -0.03471 -0.03701 0.96317 D104 -1.11208 -0.00111 -0.00080 -0.01767 -0.01839 -1.13047 D105 3.09746 -0.00240 -0.00062 -0.02096 -0.02153 3.07593 D106 -1.11194 0.00258 0.00408 0.03744 0.04148 -1.07046 D107 1.03620 0.00184 0.00361 0.03136 0.03495 1.07115 D108 3.12177 0.00234 0.00371 0.03320 0.03694 -3.12448 D109 0.99795 -0.00040 0.00430 0.03416 0.03844 1.03639 D110 -3.13710 -0.00114 0.00382 0.02808 0.03192 -3.10518 D111 -1.05153 -0.00064 0.00393 0.02992 0.03391 -1.01762 D112 3.01406 0.00029 0.00353 0.03136 0.03482 3.04888 D113 -1.12099 -0.00045 0.00305 0.02528 0.02830 -1.09269 D114 0.96458 0.00005 0.00315 0.02712 0.03029 0.99487 D115 -0.29361 -0.00042 -0.01413 -0.11927 -0.13287 -0.42648 D116 -2.35760 -0.00021 -0.01383 -0.11590 -0.12944 -2.48704 D117 1.78131 -0.00026 -0.01317 -0.11090 -0.12414 1.65716 D118 -2.52274 -0.00048 -0.01507 -0.12875 -0.14357 -2.66631 D119 1.69646 -0.00028 -0.01477 -0.12538 -0.14014 1.55632 D120 -0.44782 -0.00033 -0.01411 -0.12037 -0.13485 -0.58267 D121 1.68654 -0.00004 -0.01374 -0.11522 -0.12891 1.55762 D122 -0.37745 0.00017 -0.01344 -0.11185 -0.12549 -0.50293 D123 -2.52173 0.00012 -0.01278 -0.10685 -0.12019 -2.64192 D124 1.17662 0.00015 0.01395 0.08562 0.10037 1.27699 D125 -0.96471 0.00024 0.01362 0.08327 0.09769 -0.86703 D126 -3.00005 -0.00005 0.01275 0.07717 0.09071 -2.90934 D127 -2.87609 0.00018 0.01474 0.09282 0.10679 -2.76930 D128 1.26576 0.00027 0.01441 0.09047 0.10411 1.36987 D129 -0.76957 -0.00002 0.01354 0.08437 0.09713 -0.67244 D130 -0.80746 0.00012 0.01394 0.08184 0.09575 -0.71171 D131 -2.94879 0.00021 0.01361 0.07948 0.09306 -2.85573 D132 1.29906 -0.00008 0.01274 0.07338 0.08609 1.38515 D133 1.08602 0.00040 0.00627 0.05437 0.05927 1.14529 D134 -3.06721 -0.00015 0.00517 0.04368 0.04806 -3.01915 D135 -1.02178 0.00020 0.00531 0.04660 0.05142 -0.97035 D136 -3.12510 0.00019 0.00738 0.06137 0.06797 -3.05713 D137 -0.99514 -0.00036 0.00628 0.05068 0.05676 -0.93838 D138 1.05030 -0.00002 0.00642 0.05360 0.06012 1.11042 D139 -0.99538 0.00051 0.00679 0.05855 0.06480 -0.93058 D140 1.13458 -0.00004 0.00569 0.04786 0.05359 1.18816 D141 -3.10317 0.00030 0.00583 0.05077 0.05694 -3.04623 D142 3.03486 0.00001 -0.00401 -0.04256 -0.04708 2.98778 D143 0.93421 -0.00021 -0.00465 -0.04471 -0.04877 0.88544 D144 -1.17936 -0.00025 -0.00446 -0.04492 -0.04946 -1.22882 D145 -2.99817 -0.00017 0.00006 -0.00080 -0.00074 -2.99891 D146 1.18174 -0.00071 -0.00007 -0.00131 -0.00138 1.18036 D147 -0.91326 -0.00044 -0.00002 -0.00295 -0.00297 -0.91623 D148 -0.89409 0.00019 -0.00004 -0.00231 -0.00234 -0.89643 D149 -2.99736 -0.00035 -0.00017 -0.00282 -0.00298 -3.00035 D150 1.19082 -0.00008 -0.00012 -0.00445 -0.00457 1.18625 D151 1.22469 0.00008 -0.00017 -0.00231 -0.00248 1.22221 D152 -0.87859 -0.00046 -0.00030 -0.00282 -0.00312 -0.88171 D153 -2.97358 -0.00019 -0.00025 -0.00446 -0.00471 -2.97830 D154 2.91130 0.00030 0.00074 0.00752 0.00826 2.91956 D155 -1.18827 0.00009 0.00082 0.00794 0.00876 -1.17952 D156 0.83047 0.00008 0.00081 0.00799 0.00880 0.83927 D157 0.86692 0.00042 0.00038 0.00527 0.00565 0.87257 D158 3.05054 0.00022 0.00046 0.00568 0.00614 3.05668 D159 -1.21391 0.00021 0.00045 0.00574 0.00619 -1.20772 D160 -1.24120 0.00009 0.00032 0.00492 0.00524 -1.23596 D161 0.94241 -0.00011 0.00040 0.00534 0.00574 0.94815 D162 2.96115 -0.00012 0.00039 0.00539 0.00578 2.96693 D163 1.11086 0.00047 -0.00395 -0.01442 -0.01850 1.09236 D164 -3.02726 0.00344 -0.00493 -0.01590 -0.02090 -3.04816 D165 -0.97175 0.00101 -0.00487 -0.01795 -0.02288 -0.99463 D166 -0.95946 0.00165 -0.00309 -0.02042 -0.02337 -0.98283 D167 -3.12555 0.00039 -0.00313 -0.02803 -0.03108 3.12656 D168 1.14779 0.00066 -0.00303 -0.02501 -0.02798 1.11981 D169 -3.08443 0.00130 -0.00279 -0.01431 -0.01703 -3.10146 D170 1.03266 0.00004 -0.00283 -0.02191 -0.02473 1.00793 D171 -0.97718 0.00031 -0.00274 -0.01889 -0.02164 -0.99882 D172 1.07101 0.00084 -0.00272 -0.01687 -0.01956 1.05145 D173 -1.09508 -0.00042 -0.00276 -0.02448 -0.02727 -1.12235 D174 -3.10493 -0.00015 -0.00267 -0.02146 -0.02418 -3.12910 D175 -2.72101 0.00074 0.00220 0.03278 0.03506 -2.68595 D176 -0.60291 -0.00112 0.00091 0.01758 0.01840 -0.58450 D177 1.51050 0.00021 0.00142 0.02552 0.02695 1.53745 D178 -1.29499 -0.00026 -0.00540 -0.05651 -0.06273 -1.35772 D179 2.89955 -0.00004 -0.00449 -0.04622 -0.04980 2.84975 D180 0.86757 -0.00026 -0.00541 -0.05617 -0.06167 0.80590 D181 -3.11170 0.00058 0.00232 0.03034 0.03267 -3.07904 D182 -0.98819 0.00023 0.00279 0.03256 0.03535 -0.95284 D183 1.09847 0.00022 0.00256 0.03126 0.03381 1.13228 D184 1.01755 -0.00093 -0.00057 -0.00208 -0.00265 1.01490 D185 -3.08446 0.00283 -0.00057 0.00033 -0.00025 -3.08471 D186 -1.05051 0.00056 -0.00076 -0.00109 -0.00186 -1.05237 D187 0.94340 0.00082 0.00105 0.00487 0.00593 0.94933 D188 3.04959 0.00070 0.00130 0.00601 0.00731 3.05691 D189 -1.20016 -0.00004 0.00116 0.00220 0.00336 -1.19681 D190 -1.19625 -0.00009 0.00097 0.00475 0.00572 -1.19054 D191 0.90994 -0.00021 0.00121 0.00588 0.00710 0.91704 D192 2.94337 -0.00096 0.00108 0.00207 0.00314 2.94651 D193 3.03665 0.00068 0.00122 0.00694 0.00816 3.04481 D194 -1.14034 0.00056 0.00146 0.00808 0.00954 -1.13080 D195 0.89308 -0.00018 0.00133 0.00426 0.00559 0.89867 D196 -0.90006 -0.00021 -0.00022 -0.00256 -0.00278 -0.90284 D197 -3.07208 -0.00007 -0.00021 -0.00318 -0.00339 -3.07548 D198 1.11335 -0.00019 0.00004 -0.00191 -0.00187 1.11148 D199 -3.08689 -0.00018 0.00010 -0.00085 -0.00075 -3.08764 D200 1.02427 -0.00005 0.00011 -0.00147 -0.00136 1.02291 D201 -1.07348 -0.00016 0.00037 -0.00021 0.00016 -1.07332 D202 1.18300 0.00001 -0.00032 -0.00362 -0.00394 1.17906 D203 -0.98903 0.00015 -0.00031 -0.00424 -0.00455 -0.99357 D204 -3.08677 0.00003 -0.00006 -0.00297 -0.00303 -3.08980 D205 -1.18760 0.00002 -0.00230 -0.02394 -0.02623 -1.21383 D206 0.98849 -0.00010 -0.00245 -0.02470 -0.02716 0.96133 D207 3.03837 -0.00013 -0.00216 -0.02277 -0.02493 3.01344 D208 -0.98432 -0.00071 0.00454 0.02470 0.02927 -0.95505 D209 -3.10716 -0.00093 0.00452 0.02516 0.02971 -3.07745 D210 1.07600 -0.00100 0.00500 0.02625 0.03126 1.10726 D211 -3.05878 0.00040 0.00479 0.02644 0.03124 -3.02755 D212 1.10156 0.00018 0.00477 0.02690 0.03168 1.13324 D213 -0.99847 0.00011 0.00525 0.02800 0.03323 -0.96524 D214 1.10591 0.00003 0.00512 0.02764 0.03274 1.13866 D215 -1.01693 -0.00020 0.00510 0.02810 0.03319 -0.98374 D216 -3.11696 -0.00026 0.00559 0.02920 0.03474 -3.08221 D217 1.23748 -0.00103 -0.00148 -0.00625 -0.00769 1.22978 D218 -0.87312 -0.00059 -0.00168 -0.00654 -0.00819 -0.88130 D219 -2.94494 -0.00078 -0.00190 -0.01124 -0.01312 -2.95806 D220 -2.95542 -0.00020 -0.00074 -0.00103 -0.00178 -2.95720 D221 1.21717 0.00024 -0.00094 -0.00131 -0.00228 1.21490 D222 -0.85465 0.00006 -0.00116 -0.00602 -0.00721 -0.86186 D223 -0.83188 0.00009 -0.00112 -0.00291 -0.00404 -0.83592 D224 -2.94248 0.00053 -0.00133 -0.00320 -0.00453 -2.94701 D225 1.26889 0.00034 -0.00155 -0.00790 -0.00946 1.25942 D226 0.95718 -0.00021 -0.00110 -0.00683 -0.00799 0.94919 D227 3.08003 -0.00123 -0.00084 -0.00783 -0.00872 3.07131 D228 -1.09923 -0.00037 -0.00181 -0.01038 -0.01221 -1.11144 D229 3.12096 0.00039 -0.00101 0.00068 -0.00034 3.12061 D230 -1.03937 -0.00063 -0.00075 -0.00031 -0.00107 -1.04044 D231 1.06455 0.00023 -0.00172 -0.00286 -0.00456 1.05999 D232 -1.15781 0.00037 -0.00123 -0.00369 -0.00492 -1.16273 D233 0.96504 -0.00065 -0.00097 -0.00468 -0.00565 0.95940 D234 3.06897 0.00021 -0.00194 -0.00723 -0.00913 3.05983 D235 1.04037 0.00100 -0.00033 0.00546 0.00509 1.04546 D236 -1.12514 -0.00052 -0.00021 -0.00142 -0.00158 -1.12672 D237 3.10597 0.00037 -0.00016 0.00342 0.00326 3.10923 D238 -1.06598 0.00038 0.00059 0.00356 0.00415 -1.06183 D239 1.05863 0.00002 0.00082 0.00516 0.00598 1.06461 D240 -3.12869 0.00012 0.00047 0.00302 0.00349 -3.12520 D241 3.10234 -0.00019 -0.00122 -0.02232 -0.02354 3.07880 D242 1.04167 -0.00096 -0.00179 -0.02348 -0.02527 1.01640 D243 -1.06599 0.00065 -0.00098 -0.01688 -0.01787 -1.08385 D244 0.98447 -0.00012 -0.00017 -0.00186 -0.00204 0.98243 D245 -1.18938 0.00009 -0.00027 -0.00322 -0.00348 -1.19287 D246 2.98347 0.00001 0.00023 0.00051 0.00073 2.98420 D247 3.10391 -0.00021 -0.00002 -0.00027 -0.00029 3.10362 D248 0.93005 0.00000 -0.00011 -0.00163 -0.00174 0.92832 D249 -1.18028 -0.00008 0.00039 0.00210 0.00248 -1.17780 D250 -1.05659 -0.00007 -0.00043 -0.00257 -0.00300 -1.05959 D251 3.05274 0.00014 -0.00053 -0.00392 -0.00445 3.04829 D252 0.94241 0.00006 -0.00003 -0.00020 -0.00023 0.94218 D253 3.04154 -0.00017 -0.00246 -0.02411 -0.02657 3.01497 D254 0.90056 -0.00003 -0.00249 -0.02413 -0.02662 0.87394 D255 -1.17179 -0.00014 -0.00237 -0.02345 -0.02582 -1.19761 D256 2.68526 -0.00166 -0.00914 -0.11169 -0.12091 2.56434 D257 0.58101 -0.00059 -0.01001 -0.11270 -0.12262 0.45838 D258 -1.51228 -0.00132 -0.00921 -0.11053 -0.11975 -1.63203 D259 -3.05200 0.00024 0.00378 0.03636 0.04014 -3.01186 D260 -0.95805 -0.00074 0.00438 0.03986 0.04423 -0.91382 D261 1.15360 0.00085 0.00366 0.03639 0.04006 1.19366 D262 0.98448 -0.00032 0.00001 0.00141 0.00142 0.98590 D263 3.13110 0.00022 0.00025 0.00310 0.00335 3.13445 D264 -1.04689 0.00005 -0.00005 0.00069 0.00063 -1.04626 Item Value Threshold Converged? Maximum Force 0.008353 0.002500 NO RMS Force 0.001164 0.001667 YES Maximum Displacement 0.975596 0.010000 NO RMS Displacement 0.140552 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077733 0.695027 -1.686870 2 6 0 0.842355 -0.636592 -1.477825 3 8 0 -0.672777 0.882253 -0.484664 4 6 0 0.967637 1.938366 -1.942977 5 8 0 2.046897 -0.722775 -2.252872 6 6 0 0.054247 -1.882560 -1.886453 7 6 0 -1.754234 1.748747 -0.489885 8 6 0 2.217882 1.614558 -2.754969 9 8 0 0.187656 2.979815 -2.534259 10 6 0 2.908580 0.390053 -2.133953 11 8 0 -1.104145 -1.982117 -1.082858 12 8 0 -2.793543 1.026974 0.178962 13 6 0 -1.431762 3.094644 0.254200 14 8 0 3.036149 2.767609 -2.794699 15 8 0 3.224544 0.714820 -0.801551 16 6 0 -1.438604 -3.228098 -0.551925 17 6 0 -4.044239 1.686610 0.390055 18 6 0 -2.488151 3.395103 1.309162 19 8 0 -0.148331 3.056287 0.854439 20 6 0 3.921216 -0.261098 -0.020900 21 8 0 -1.463519 -3.176014 0.859864 22 6 0 -2.831757 -3.635736 -1.049310 23 6 0 -3.872144 3.187576 0.719918 24 6 0 -5.032684 1.458250 -0.750594 25 8 0 -2.293246 4.735966 1.741814 26 6 0 3.632834 0.104896 1.450346 27 6 0 5.427026 -0.232028 -0.326090 28 6 0 -2.335191 -2.155454 1.390677 29 6 0 -3.835497 -2.600068 -0.557149 30 8 0 -2.827654 -3.743833 -2.459870 31 8 0 -4.814219 3.640817 1.695620 32 8 0 -5.510365 0.127138 -0.671748 33 8 0 4.438001 -0.696103 2.336144 34 6 0 2.183861 -0.089955 1.878413 35 6 0 6.207674 -1.038993 0.716933 36 8 0 5.705791 -0.677319 -1.653032 37 6 0 -3.782452 -2.459462 0.967390 38 6 0 -2.138603 -2.151795 2.891647 39 8 0 -5.166839 -2.913734 -1.008145 40 6 0 5.826691 -0.586036 2.136400 41 8 0 1.777409 -1.417748 1.595374 42 8 0 7.587571 -0.905214 0.438558 43 8 0 -4.655194 -1.427368 1.402894 44 8 0 -0.839660 -1.621149 3.169571 45 8 0 6.313025 0.721360 2.330328 46 1 0 -0.607940 0.593315 -2.544167 47 1 0 1.074628 -0.738477 -0.415188 48 1 0 1.282878 2.328399 -0.975976 49 1 0 0.706902 -2.755014 -1.748338 50 1 0 -0.225221 -1.839890 -2.949044 51 1 0 -2.061828 1.977023 -1.520350 52 1 0 1.928707 1.309230 -3.778739 53 1 0 0.103140 2.780927 -3.480924 54 1 0 3.809064 0.108676 -2.689323 55 1 0 -1.463769 3.903811 -0.491382 56 1 0 3.887622 2.513070 -3.184098 57 1 0 -0.692609 -3.991843 -0.800316 58 1 0 -4.450527 1.199672 1.281938 59 1 0 -2.353580 2.702749 2.153019 60 1 0 -0.079161 3.885051 1.358822 61 1 0 3.519778 -1.261617 -0.222359 62 1 0 -3.070538 -4.615852 -0.596149 63 1 0 -3.964843 3.812387 -0.184229 64 1 0 -4.550206 1.665175 -1.719995 65 1 0 -5.865249 2.178198 -0.639027 66 1 0 -3.058391 4.946982 2.302393 67 1 0 3.886544 1.164409 1.588789 68 1 0 5.771742 0.805011 -0.293235 69 1 0 -2.043373 -1.176755 0.995701 70 1 0 -3.616592 -1.630333 -1.008703 71 1 0 -3.743462 -3.581597 -2.741577 72 1 0 -5.670711 3.770424 1.261990 73 1 0 -6.094988 -0.045574 -1.424137 74 1 0 2.135966 0.120209 2.959386 75 1 0 1.550868 0.648459 1.368076 76 1 0 5.895068 -2.097401 0.644005 77 1 0 5.521474 -1.630453 -1.688295 78 1 0 -4.087443 -3.421418 1.422960 79 1 0 -2.233730 -3.177006 3.279524 80 1 0 -2.915443 -1.525309 3.349885 81 1 0 -5.391667 -3.790701 -0.650023 82 1 0 6.263619 -1.271021 2.880205 83 1 0 0.866804 -1.530637 1.931752 84 1 0 8.079637 -1.319376 1.164386 85 1 0 -5.349353 -1.365527 0.722693 86 1 0 -0.663352 -1.725858 4.115437 87 1 0 6.054616 0.985432 3.228209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1007665 0.0479718 0.0425231 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6976.1798244764 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.30602614 A.U. after 13 cycles Convg = 0.7528D-09 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.031168703 RMS 0.003753283 Step number 16 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.08D-01 RLast= 8.48D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00076 0.00231 0.00239 0.00319 0.00403 Eigenvalues --- 0.00478 0.00490 0.00517 0.00526 0.00649 Eigenvalues --- 0.00656 0.00812 0.00836 0.01145 0.01218 Eigenvalues --- 0.01272 0.01285 0.01314 0.01321 0.01327 Eigenvalues --- 0.01331 0.01335 0.01336 0.01343 0.01351 Eigenvalues --- 0.01369 0.01377 0.01389 0.01403 0.01451 Eigenvalues --- 0.01500 0.01716 0.02217 0.02479 0.02613 Eigenvalues --- 0.02816 0.02913 0.02956 0.03012 0.03070 Eigenvalues --- 0.03290 0.03316 0.03882 0.03940 0.04192 Eigenvalues --- 0.04201 0.04257 0.04372 0.04490 0.04516 Eigenvalues --- 0.04606 0.04642 0.04708 0.04744 0.04764 Eigenvalues --- 0.04781 0.04859 0.04888 0.04927 0.04988 Eigenvalues --- 0.05085 0.05147 0.05154 0.05203 0.05255 Eigenvalues --- 0.05300 0.05356 0.05480 0.05531 0.05567 Eigenvalues --- 0.05658 0.05726 0.05804 0.05855 0.05912 Eigenvalues --- 0.05969 0.06057 0.06100 0.06184 0.06381 Eigenvalues --- 0.06429 0.06484 0.06513 0.06563 0.06698 Eigenvalues --- 0.06890 0.06933 0.06964 0.07052 0.07088 Eigenvalues --- 0.07264 0.07331 0.07342 0.07630 0.07679 Eigenvalues --- 0.07941 0.08165 0.08381 0.08705 0.08976 Eigenvalues --- 0.09005 0.09234 0.09714 0.10221 0.10563 Eigenvalues --- 0.10621 0.10738 0.10766 0.11085 0.11123 Eigenvalues --- 0.11209 0.11519 0.12352 0.12868 0.13579 Eigenvalues --- 0.13646 0.13685 0.13779 0.14302 0.14320 Eigenvalues --- 0.15210 0.15620 0.15863 0.15951 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16020 0.16030 0.16040 0.16083 0.16112 Eigenvalues --- 0.16277 0.16413 0.16620 0.16771 0.17163 Eigenvalues --- 0.17388 0.17830 0.17888 0.18243 0.18519 Eigenvalues --- 0.18627 0.18783 0.19142 0.19252 0.19779 Eigenvalues --- 0.19867 0.19955 0.20101 0.20264 0.20798 Eigenvalues --- 0.21599 0.21866 0.22356 0.23051 0.24582 Eigenvalues --- 0.24813 0.25314 0.25545 0.25859 0.25951 Eigenvalues --- 0.26401 0.26576 0.26638 0.26806 0.26885 Eigenvalues --- 0.26905 0.27003 0.27209 0.27253 0.27493 Eigenvalues --- 0.27633 0.27698 0.27770 0.28042 0.28885 Eigenvalues --- 0.31272 0.33383 0.34141 0.34200 0.34218 Eigenvalues --- 0.34284 0.34285 0.34288 0.34305 0.34314 Eigenvalues --- 0.34319 0.34337 0.34370 0.34384 0.34387 Eigenvalues --- 0.34406 0.34413 0.34435 0.34490 0.34510 Eigenvalues --- 0.34538 0.34559 0.34594 0.34621 0.34646 Eigenvalues --- 0.34694 0.34748 0.34837 0.34909 0.35778 Eigenvalues --- 0.36958 0.37306 0.37693 0.37916 0.37963 Eigenvalues --- 0.38275 0.38296 0.38755 0.38936 0.38959 Eigenvalues --- 0.39135 0.39430 0.40895 0.41108 0.41187 Eigenvalues --- 0.41285 0.41394 0.41415 0.41427 0.41467 Eigenvalues --- 0.41510 0.41595 0.41736 0.42030 0.42138 Eigenvalues --- 0.42426 0.42771 0.47434 0.51077 0.51132 Eigenvalues --- 0.51179 0.51215 0.51220 0.51277 0.51331 Eigenvalues --- 0.51346 0.51356 0.51373 0.51395 0.51462 Eigenvalues --- 0.51508 0.52950 0.78151 1.15980 2.14237 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.864 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.22056709 RMS(Int)= 0.00589294 Iteration 2 RMS(Cart)= 0.03073938 RMS(Int)= 0.00010459 Iteration 3 RMS(Cart)= 0.00031058 RMS(Int)= 0.00005539 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005539 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92850 0.00573 0.00000 0.00239 0.00241 2.93091 R2 2.70146 -0.00281 0.00000 0.00777 0.00777 2.70923 R3 2.92963 0.00157 0.00000 0.00981 0.00982 2.93945 R4 2.08338 0.00046 0.00000 -0.00065 -0.00065 2.08272 R5 2.71164 -0.00042 0.00000 -0.00158 -0.00156 2.71008 R6 2.89105 -0.00262 0.00000 0.00071 0.00071 2.89176 R7 2.06450 -0.00053 0.00000 0.00414 0.00414 2.06864 R8 2.61875 0.00473 0.00000 0.00670 0.00670 2.62544 R9 2.88287 -0.00182 0.00000 0.00067 0.00065 2.88351 R10 2.70079 0.00091 0.00000 0.00082 0.00082 2.70161 R11 2.05850 0.00027 0.00000 0.00004 0.00004 2.05853 R12 2.66915 -0.00155 0.00000 -0.00245 -0.00248 2.66668 R13 2.67084 0.00024 0.00000 -0.00606 -0.00606 2.66478 R14 2.07544 -0.00043 0.00000 -0.00235 -0.00235 2.07309 R15 2.07786 -0.00017 0.00000 0.00110 0.00110 2.07896 R16 2.70467 -0.00179 0.00000 0.00584 0.00585 2.71052 R17 2.96939 -0.00197 0.00000 0.00223 0.00224 2.97163 R18 2.07748 0.00038 0.00000 0.00049 0.00049 2.07797 R19 2.90437 -0.00414 0.00000 -0.00239 -0.00239 2.90197 R20 2.67292 0.00086 0.00000 -0.00000 -0.00000 2.67292 R21 2.09150 -0.00003 0.00000 -0.00051 -0.00051 2.09100 R22 1.83496 0.00004 0.00000 0.00081 0.00081 1.83577 R23 2.65949 0.00353 0.00000 0.00438 0.00438 2.66386 R24 2.06878 -0.00045 0.00000 0.00055 0.00055 2.06933 R25 2.63630 0.00528 0.00000 0.00198 0.00198 2.63828 R26 2.70166 0.00229 0.00000 0.00757 0.00759 2.70926 R27 2.87784 0.00081 0.00000 -0.00237 -0.00237 2.87546 R28 2.67845 0.00130 0.00000 0.00463 0.00463 2.68308 R29 2.08013 -0.00032 0.00000 -0.00328 -0.00328 2.07685 R30 1.83355 0.00020 0.00000 0.00119 0.00119 1.83474 R31 2.70382 0.00272 0.00000 0.00388 0.00388 2.70770 R32 2.67012 -0.00170 0.00000 -0.00168 -0.00177 2.66835 R33 2.89963 0.00067 0.00000 -0.00041 -0.00032 2.89930 R34 2.07140 -0.00012 0.00000 -0.00227 -0.00227 2.06912 R35 2.92225 -0.00157 0.00000 -0.00616 -0.00616 2.91609 R36 2.88470 0.00582 0.00000 0.00627 0.00627 2.89097 R37 2.06805 -0.00035 0.00000 -0.00144 -0.00144 2.06661 R38 2.86947 0.00018 0.00000 -0.00296 -0.00299 2.86648 R39 2.68786 0.00007 0.00000 -0.00145 -0.00145 2.68641 R40 2.07832 0.00031 0.00000 0.00091 0.00091 2.07923 R41 1.83803 -0.00040 0.00000 0.00101 0.00101 1.83904 R42 2.91636 0.00246 0.00000 0.00460 0.00460 2.92095 R43 2.90394 0.00199 0.00000 -0.00077 -0.00077 2.90317 R44 2.07248 0.00019 0.00000 -0.00104 -0.00104 2.07145 R45 2.72744 -0.00779 0.00000 -0.00867 -0.00876 2.71869 R46 2.87979 0.00529 0.00000 0.00163 0.00173 2.88152 R47 2.67340 0.00139 0.00000 0.00070 0.00070 2.67410 R48 2.08984 -0.00036 0.00000 -0.00286 -0.00286 2.08697 R49 2.70233 0.00079 0.00000 -0.00148 -0.00148 2.70084 R50 2.08424 -0.00001 0.00000 -0.00123 -0.00123 2.08301 R51 2.67665 0.00237 0.00000 0.00235 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0.00000 0.02640 0.02646 1.07192 D236 -1.12672 0.00112 0.00000 0.00179 0.00176 -1.12497 D237 3.10923 0.00029 0.00000 0.01231 0.01229 3.12151 D238 -1.06183 0.00041 0.00000 0.00281 0.00280 -1.05903 D239 1.06461 -0.00023 0.00000 0.00357 0.00356 1.06817 D240 -3.12520 0.00014 0.00000 0.00216 0.00215 -3.12305 D241 3.07880 -0.00055 0.00000 -0.02723 -0.02725 3.05154 D242 1.01640 -0.00050 0.00000 -0.02852 -0.02849 0.98791 D243 -1.08385 -0.00011 0.00000 -0.01429 -0.01430 -1.09816 D244 0.98243 -0.00006 0.00000 -0.00235 -0.00236 0.98008 D245 -1.19287 0.00019 0.00000 -0.00253 -0.00253 -1.19540 D246 2.98420 -0.00008 0.00000 -0.00029 -0.00029 2.98391 D247 3.10362 -0.00029 0.00000 -0.00160 -0.00160 3.10202 D248 0.92832 -0.00003 0.00000 -0.00177 -0.00177 0.92654 D249 -1.17780 -0.00030 0.00000 0.00047 0.00047 -1.17733 D250 -1.05959 0.00001 0.00000 -0.00184 -0.00184 -1.06142 D251 3.04829 0.00027 0.00000 -0.00201 -0.00201 3.04628 D252 0.94218 -0.00000 0.00000 0.00023 0.00023 0.94241 D253 3.01497 -0.00012 0.00000 -0.01367 -0.01367 3.00131 D254 0.87394 -0.00001 0.00000 -0.01182 -0.01182 0.86212 D255 -1.19761 -0.00016 0.00000 -0.01275 -0.01275 -1.21036 D256 2.56434 -0.00211 0.00000 -0.07994 -0.08003 2.48432 D257 0.45838 -0.00212 0.00000 -0.06623 -0.06611 0.39228 D258 -1.63203 -0.00383 0.00000 -0.07722 -0.07726 -1.70929 D259 -3.01186 0.00032 0.00000 0.02248 0.02248 -2.98939 D260 -0.91382 -0.00083 0.00000 0.01703 0.01705 -0.89677 D261 1.19366 0.00095 0.00000 0.02432 0.02430 1.21796 D262 0.98590 -0.00039 0.00000 -0.00052 -0.00051 0.98539 D263 3.13445 0.00017 0.00000 0.00067 0.00067 3.13513 D264 -1.04626 0.00001 0.00000 -0.00090 -0.00090 -1.04716 Item Value Threshold Converged? Maximum Force 0.031169 0.002500 NO RMS Force 0.003753 0.001667 NO Maximum Displacement 1.545816 0.010000 NO RMS Displacement 0.242664 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016420 0.678166 1.822432 2 6 0 -0.802096 -0.622654 1.614097 3 8 0 0.780821 0.810928 0.616839 4 6 0 -0.839380 1.955789 2.056606 5 8 0 -2.027458 -0.649056 2.358725 6 6 0 -0.091609 -1.909391 2.039766 7 6 0 1.856692 1.686811 0.542302 8 6 0 -2.124658 1.689162 2.834624 9 8 0 -0.045341 2.972316 2.673063 10 6 0 -2.842403 0.491370 2.195573 11 8 0 1.044246 -2.085396 1.222853 12 8 0 2.903263 0.918217 -0.067044 13 6 0 1.517037 2.958620 -0.317899 14 8 0 -2.898568 2.873072 2.843525 15 8 0 -3.093306 0.819639 0.847828 16 6 0 1.228907 -3.306124 0.571029 17 6 0 4.148491 1.581154 -0.322678 18 6 0 2.580284 3.179690 -1.383728 19 8 0 0.240034 2.855178 -0.929840 20 6 0 -3.753103 -0.154202 0.029678 21 8 0 1.059311 -3.131694 -0.819885 22 6 0 2.653679 -3.808769 0.838011 23 6 0 3.954263 3.049921 -0.754239 24 6 0 5.150133 1.441584 0.825201 25 8 0 2.371022 4.469952 -1.942602 26 6 0 -3.453211 0.243213 -1.433647 27 6 0 -5.263443 -0.156288 0.310857 28 6 0 1.874684 -2.065206 -1.337121 29 6 0 3.619378 -2.760414 0.296264 30 8 0 2.839188 -4.034719 2.222555 31 8 0 4.909045 3.446504 -1.741051 32 8 0 5.662161 0.119636 0.833011 33 8 0 -4.228194 -0.564173 -2.340821 34 6 0 -1.996893 0.109480 -1.872171 35 6 0 -6.012504 -0.970204 -0.749960 36 8 0 -5.550849 -0.618037 1.630388 37 6 0 3.355236 -2.447899 -1.183527 38 6 0 1.428043 -1.856898 -2.765391 39 8 0 4.989485 -3.143262 0.520251 40 6 0 -5.622145 -0.491529 -2.159129 41 8 0 -1.512888 -1.198898 -1.632079 42 8 0 -7.399337 -0.871619 -0.491104 43 8 0 4.181629 -1.386718 -1.638339 44 8 0 0.118130 -1.278955 -2.720372 45 8 0 -6.138659 0.806397 -2.346460 46 1 0 0.685774 0.560971 2.690142 47 1 0 -1.016017 -0.726552 0.545564 48 1 0 -1.117261 2.353202 1.081167 49 1 0 -0.801149 -2.735560 1.907572 50 1 0 0.196885 -1.880525 3.101013 51 1 0 2.165013 2.013469 1.545986 52 1 0 -1.880212 1.379431 3.868391 53 1 0 -0.016046 2.785489 3.625925 54 1 0 -3.771870 0.248192 2.720995 55 1 0 1.529710 3.828201 0.354052 56 1 0 -3.775524 2.650487 3.195737 57 1 0 0.476514 -4.048759 0.856117 58 1 0 4.570484 1.053130 -1.182377 59 1 0 2.467920 2.411881 -2.163771 60 1 0 0.161889 3.639715 -1.500337 61 1 0 -3.338067 -1.150134 0.223158 62 1 0 2.782673 -4.753657 0.281053 63 1 0 4.024982 3.741133 0.101479 64 1 0 4.667052 1.697791 1.780436 65 1 0 5.971562 2.165152 0.667249 66 1 0 3.151040 4.649095 -2.495749 67 1 0 -3.738934 1.296596 -1.555503 68 1 0 -5.627232 0.874412 0.282074 69 1 0 1.688311 -1.141893 -0.778979 70 1 0 3.498124 -1.838805 0.866746 71 1 0 3.789751 -3.913981 2.388933 72 1 0 5.746769 3.647096 -1.297318 73 1 0 6.236003 0.000532 1.604904 74 1 0 -1.969317 0.346050 -2.948701 75 1 0 -1.391361 0.865882 -1.356340 76 1 0 -5.676954 -2.021696 -0.683191 77 1 0 -5.356745 -1.569922 1.656459 78 1 0 3.552475 -3.358357 -1.781145 79 1 0 1.412801 -2.819648 -3.295872 80 1 0 2.129304 -1.178773 -3.268334 81 1 0 5.137125 -3.977664 0.040335 82 1 0 -6.032768 -1.177630 -2.916218 83 1 0 -0.608255 -1.233027 -2.012296 84 1 0 -7.870059 -1.279499 -1.235216 85 1 0 4.948084 -1.353708 -1.036704 86 1 0 -0.248996 -1.261727 -3.616481 87 1 0 -5.874173 1.086822 -3.238179 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1019900 0.0502046 0.0446676 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 7061.0674029810 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.20345176 A.U. after 15 cycles Convg = 0.2813D-08 -V/T = 2.0083 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.840560982 RMS 0.100480972 Step number 17 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.27D+01 RLast= 4.83D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00083 0.00237 0.00243 0.00357 0.00443 Eigenvalues --- 0.00482 0.00492 0.00517 0.00530 0.00655 Eigenvalues --- 0.00663 0.00839 0.00912 0.01148 0.01221 Eigenvalues --- 0.01265 0.01299 0.01314 0.01326 0.01331 Eigenvalues --- 0.01331 0.01336 0.01337 0.01345 0.01351 Eigenvalues --- 0.01378 0.01381 0.01388 0.01412 0.01492 Eigenvalues --- 0.01569 0.01936 0.02322 0.02572 0.02603 Eigenvalues --- 0.02842 0.02905 0.02977 0.03046 0.03251 Eigenvalues --- 0.03281 0.03406 0.03789 0.03956 0.04142 Eigenvalues --- 0.04190 0.04236 0.04404 0.04495 0.04528 Eigenvalues --- 0.04599 0.04686 0.04743 0.04769 0.04780 Eigenvalues --- 0.04803 0.04882 0.04912 0.04938 0.04978 Eigenvalues --- 0.05080 0.05121 0.05140 0.05187 0.05249 Eigenvalues --- 0.05346 0.05400 0.05503 0.05525 0.05595 Eigenvalues --- 0.05674 0.05742 0.05820 0.05869 0.05899 Eigenvalues --- 0.06005 0.06086 0.06146 0.06204 0.06367 Eigenvalues --- 0.06431 0.06493 0.06509 0.06617 0.06734 Eigenvalues --- 0.06874 0.06918 0.06956 0.07054 0.07191 Eigenvalues --- 0.07284 0.07323 0.07336 0.07631 0.07864 Eigenvalues --- 0.08018 0.08266 0.08470 0.08821 0.08966 Eigenvalues --- 0.09011 0.09302 0.09905 0.10148 0.10471 Eigenvalues --- 0.10597 0.10685 0.10886 0.11094 0.11185 Eigenvalues --- 0.11340 0.11726 0.12168 0.12601 0.13554 Eigenvalues --- 0.13649 0.13765 0.13811 0.14217 0.14871 Eigenvalues --- 0.15257 0.15622 0.15872 0.15912 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16013 0.16023 0.16032 0.16065 0.16121 Eigenvalues --- 0.16281 0.16489 0.16638 0.16896 0.17199 Eigenvalues --- 0.17391 0.17601 0.17989 0.18173 0.18394 Eigenvalues --- 0.18773 0.18872 0.19150 0.19586 0.19825 Eigenvalues --- 0.19859 0.19987 0.20188 0.20660 0.20724 Eigenvalues --- 0.21610 0.22292 0.22867 0.24189 0.24665 Eigenvalues --- 0.25037 0.25353 0.25513 0.25879 0.26391 Eigenvalues --- 0.26507 0.26580 0.26774 0.26825 0.26879 Eigenvalues --- 0.26969 0.27182 0.27222 0.27449 0.27523 Eigenvalues --- 0.27628 0.27730 0.28018 0.28329 0.31057 Eigenvalues --- 0.32062 0.34140 0.34199 0.34217 0.34231 Eigenvalues --- 0.34284 0.34287 0.34301 0.34311 0.34318 Eigenvalues --- 0.34332 0.34341 0.34381 0.34384 0.34405 Eigenvalues --- 0.34412 0.34428 0.34489 0.34510 0.34525 Eigenvalues --- 0.34558 0.34594 0.34618 0.34646 0.34682 Eigenvalues --- 0.34738 0.34745 0.34898 0.35315 0.36378 Eigenvalues --- 0.37074 0.37619 0.37715 0.37928 0.37993 Eigenvalues --- 0.38291 0.38425 0.38865 0.38923 0.38935 Eigenvalues --- 0.39173 0.39849 0.41011 0.41160 0.41266 Eigenvalues --- 0.41370 0.41399 0.41414 0.41432 0.41496 Eigenvalues --- 0.41507 0.41658 0.41927 0.42027 0.42260 Eigenvalues --- 0.42433 0.47417 0.50995 0.51080 0.51133 Eigenvalues --- 0.51214 0.51220 0.51255 0.51318 0.51346 Eigenvalues --- 0.51352 0.51372 0.51379 0.51395 0.51477 Eigenvalues --- 0.52888 0.55993 0.77923 1.99420 10.86277 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.02524 0.97476 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 17 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.12152755 RMS(Int)= 0.00147645 Iteration 2 RMS(Cart)= 0.00345880 RMS(Int)= 0.00006357 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00006354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006354 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93091 -0.01433 -0.00080 -0.00727 -0.00823 2.92268 R2 2.70923 -0.00523 -0.00259 0.00093 -0.00166 2.70757 R3 2.93945 0.00747 -0.00328 0.00194 -0.00145 2.93800 R4 2.08272 0.00047 0.00022 0.00094 0.00115 2.08388 R5 2.71008 0.24182 0.00052 -0.00187 -0.00137 2.70871 R6 2.89176 0.06082 -0.00024 -0.00457 -0.00481 2.88696 R7 2.06864 0.00069 -0.00138 -0.00090 -0.00228 2.06636 R8 2.62544 -0.00340 -0.00224 0.00716 0.00492 2.63036 R9 2.88351 0.00242 -0.00022 0.00185 0.00168 2.88520 R10 2.70161 0.00158 -0.00027 0.00071 0.00043 2.70204 R11 2.05853 0.00065 -0.00001 -0.00002 -0.00003 2.05850 R12 2.66668 0.08725 0.00083 0.00006 0.00100 2.66768 R13 2.66478 0.25064 0.00202 0.00211 0.00414 2.66892 R14 2.07309 0.00019 0.00079 -0.00116 -0.00037 2.07271 R15 2.07896 -0.00058 -0.00037 0.00024 -0.00013 2.07884 R16 2.71052 -0.00408 -0.00195 -0.00035 -0.00229 2.70823 R17 2.97163 -0.00327 -0.00075 -0.00776 -0.00850 2.96313 R18 2.07797 0.00005 -0.00016 0.00095 0.00079 2.07876 R19 2.90197 0.02106 0.00080 0.00146 0.00241 2.90438 R20 2.67292 0.00104 0.00000 0.00272 0.00272 2.67564 R21 2.09100 0.00007 0.00017 -0.00094 -0.00077 2.09023 R22 1.83577 -0.00061 -0.00027 0.00071 0.00044 1.83621 R23 2.66386 -0.10782 -0.00146 0.00578 0.00432 2.66818 R24 2.06933 -0.00097 -0.00018 -0.00002 -0.00020 2.06912 R25 2.63828 0.10970 -0.00066 0.00789 0.00723 2.64551 R26 2.70926 -0.00488 -0.00254 0.00225 -0.00028 2.70897 R27 2.87546 0.00115 0.00079 0.00056 0.00134 2.87680 R28 2.68308 -0.00110 -0.00155 0.00330 0.00176 2.68484 R29 2.07685 0.00099 0.00110 -0.00144 -0.00034 2.07651 R30 1.83474 -0.00054 -0.00040 0.00105 0.00065 1.83539 R31 2.70770 -0.00372 -0.00130 0.00334 0.00204 2.70974 R32 2.66835 0.21672 0.00059 0.00151 0.00211 2.67046 R33 2.89930 0.07073 0.00011 0.00091 0.00099 2.90029 R34 2.06912 0.00044 0.00076 -0.00054 0.00022 2.06934 R35 2.91609 0.00043 0.00206 -0.00359 -0.00154 2.91456 R36 2.89097 -0.00362 -0.00209 0.00376 0.00167 2.89264 R37 2.06661 -0.00002 0.00048 -0.00112 -0.00064 2.06597 R38 2.86648 0.00122 0.00100 -0.00079 0.00019 2.86668 R39 2.68641 0.00032 0.00048 0.00067 0.00115 2.68756 R40 2.07923 -0.00006 -0.00031 0.00115 0.00084 2.08008 R41 1.83904 -0.00102 -0.00034 0.00001 -0.00033 1.83871 R42 2.92095 -0.20247 -0.00153 0.00391 0.00238 2.92333 R43 2.90317 0.00961 0.00026 0.00274 0.00300 2.90617 R44 2.07145 0.00042 0.00035 -0.00012 0.00022 2.07167 R45 2.71869 0.23270 0.00292 -0.00538 -0.00247 2.71622 R46 2.88152 -0.06903 -0.00058 0.00060 0.00003 2.88155 R47 2.67410 -0.00028 -0.00023 0.00295 0.00271 2.67681 R48 2.08697 0.00030 0.00096 -0.00140 -0.00045 2.08653 R49 2.70084 0.00223 0.00049 0.00224 0.00274 2.70358 R50 2.08301 0.00014 0.00041 -0.00032 0.00009 2.08310 R51 2.67900 0.00233 -0.00078 0.00499 0.00420 2.68320 R52 2.07997 0.00050 0.00110 -0.00184 -0.00073 2.07924 R53 2.09005 -0.00032 0.00020 -0.00156 -0.00136 2.08868 R54 1.83847 -0.00075 -0.00074 0.00128 0.00054 1.83901 R55 2.72241 -0.01015 -0.00020 -0.00058 -0.00078 2.72163 R56 2.88519 -0.22838 -0.00214 0.00316 0.00103 2.88622 R57 2.07535 0.00111 0.00000 -0.00005 -0.00005 2.07529 R58 2.89621 0.01172 -0.00008 -0.00065 -0.00072 2.89548 R59 2.69707 0.00092 -0.00005 0.00058 0.00053 2.69760 R60 2.06622 0.00003 -0.00004 0.00022 0.00018 2.06639 R61 2.90433 -0.05463 0.00084 -0.00133 -0.00046 2.90387 R62 2.85520 0.08701 0.00182 -0.00045 0.00137 2.85657 R63 2.06902 -0.00116 0.00007 0.00151 0.00158 2.07061 R64 2.90134 -0.09478 -0.00214 -0.00047 -0.00261 2.89873 R65 2.72143 -0.00146 0.00007 -0.00015 -0.00008 2.72134 R66 2.06103 0.00137 0.00078 -0.00221 -0.00143 2.05960 R67 1.83783 -0.00028 -0.00047 0.00100 0.00053 1.83836 R68 1.83110 -0.00037 -0.00016 0.00074 0.00058 1.83168 R69 1.83147 -0.00096 -0.00052 0.00123 0.00071 1.83219 R70 2.66001 -0.01075 -0.00020 0.00062 0.00041 2.66042 R71 2.67499 -0.05747 0.00102 0.00459 0.00561 2.68060 R72 2.08354 0.00453 -0.00019 -0.00196 -0.00215 2.08139 R73 2.07431 0.00156 0.00043 -0.00070 -0.00027 2.07404 R74 2.90752 0.01981 -0.00042 0.00007 -0.00036 2.90716 R75 2.67250 0.00145 -0.00012 0.00266 0.00254 2.67504 R76 2.08957 0.00008 0.00017 -0.00077 -0.00060 2.08897 R77 1.83648 -0.00019 -0.00025 0.00091 0.00066 1.83714 R78 2.68307 -0.00049 0.00015 0.00214 0.00229 2.68536 R79 2.09153 0.00026 0.00027 0.00016 0.00043 2.09196 R80 2.70694 -0.16935 -0.00129 -0.00119 -0.00248 2.70447 R81 2.07744 -0.00146 0.00058 -0.00034 0.00024 2.07767 R82 2.07403 -0.00104 0.00040 0.00041 0.00080 2.07483 R83 1.84027 -0.00040 -0.00015 0.00045 0.00030 1.84057 R84 2.66344 0.00067 -0.00069 0.00271 0.00202 2.66546 R85 2.08087 0.00059 0.00024 -0.00056 -0.00033 2.08054 R86 1.85549 -0.07473 -0.00290 -0.00087 -0.00377 1.85172 R87 1.83376 -0.00034 -0.00038 0.00109 0.00071 1.83447 R88 1.84237 -0.00051 -0.00070 0.00079 0.00010 1.84247 R89 1.83030 0.00122 -0.00045 0.00117 0.00072 1.83102 R90 1.83581 -0.00042 -0.00034 0.00107 0.00072 1.83654 A1 1.81945 -0.04227 0.00415 -0.00034 0.00411 1.82356 A2 2.00287 0.03815 0.00348 -0.01574 -0.01290 1.98997 A3 1.91461 0.01563 -0.00163 0.00341 0.00187 1.91649 A4 1.92184 0.03286 -0.00306 0.01294 0.01011 1.93195 A5 1.92633 0.00814 -0.00305 -0.00072 -0.00389 1.92244 A6 1.87859 -0.05055 -0.00015 0.00073 0.00075 1.87933 A7 1.97863 -0.06239 -0.00134 -0.00256 -0.00435 1.97428 A8 2.00739 0.04883 -0.00486 0.00995 0.00528 2.01267 A9 1.89004 -0.07743 0.00084 -0.00009 0.00076 1.89081 A10 1.80986 -0.10827 0.00084 -0.00128 -0.00018 1.80968 A11 1.91570 0.13590 0.00113 -0.00634 -0.00509 1.91061 A12 1.85714 0.08184 0.00381 -0.00018 0.00352 1.86066 A13 2.11342 -0.00997 -0.01080 0.00464 -0.00615 2.10726 A14 1.97867 -0.04541 -0.00310 -0.00225 -0.00575 1.97292 A15 1.92129 -0.01297 -0.00138 0.00275 0.00153 1.92282 A16 1.88094 0.04397 0.00050 0.00223 0.00281 1.88375 A17 1.95219 -0.00849 0.00343 0.00023 0.00386 1.95606 A18 1.88121 0.04106 0.00206 0.00003 0.00216 1.88336 A19 1.84252 -0.01185 -0.00142 -0.00304 -0.00453 1.83800 A20 2.00263 0.11441 0.00029 -0.00096 -0.00100 2.00163 A21 1.89419 0.84056 0.00350 -0.00158 0.00192 1.89612 A22 1.87490 -0.17803 0.00274 -0.01063 -0.00789 1.86701 A23 1.94768 -0.23007 -0.00379 0.00250 -0.00132 1.94636 A24 1.93603 -0.06793 0.00087 -0.00518 -0.00429 1.93175 A25 1.92931 -0.44956 -0.00249 0.01051 0.00800 1.93731 A26 1.88138 0.07968 -0.00078 0.00372 0.00293 1.88430 A27 1.82348 -0.00454 -0.00014 0.00120 0.00106 1.82454 A28 1.95192 0.00461 0.00060 -0.00214 -0.00155 1.95037 A29 1.93418 -0.00044 -0.00133 -0.00263 -0.00396 1.93022 A30 1.93756 0.00072 0.00039 0.00492 0.00531 1.94286 A31 1.92022 0.00212 -0.00099 0.00027 -0.00072 1.91951 A32 1.89611 -0.00241 0.00135 -0.00147 -0.00013 1.89598 A33 1.89420 0.14814 0.00160 0.00188 0.00323 1.89743 A34 1.89423 0.00992 -0.00063 -0.00124 -0.00179 1.89244 A35 1.91685 -0.09480 -0.00086 -0.00101 -0.00180 1.91505 A36 1.98204 -0.08745 0.00040 -0.00320 -0.00269 1.97935 A37 1.84804 -0.00544 -0.00081 0.00081 0.00004 1.84808 A38 1.92761 0.02822 0.00027 0.00281 0.00304 1.93065 A39 1.87859 0.00041 -0.00048 0.00088 0.00041 1.87899 A40 1.88843 -0.11414 0.00254 0.00234 0.00481 1.89324 A41 1.98398 -0.00127 -0.00111 -0.00145 -0.00252 1.98146 A42 1.82889 0.12092 0.00047 -0.00245 -0.00197 1.82692 A43 1.87488 0.19986 0.00006 0.00054 0.00053 1.87541 A44 1.95008 -0.06035 -0.00029 -0.00005 -0.00024 1.94985 A45 1.93840 -0.15449 -0.00159 0.00106 -0.00054 1.93786 A46 2.07847 0.20114 -0.00394 0.00781 0.00387 2.08234 A47 2.05072 0.00221 0.00372 -0.00272 0.00103 2.05175 A48 1.92809 -0.00078 0.00176 -0.00073 0.00098 1.92907 A49 1.95100 -0.00137 -0.00284 -0.00731 -0.01016 1.94084 A50 1.87862 -0.00042 -0.00002 0.00048 0.00047 1.87908 A51 1.91469 0.00181 0.00104 -0.00381 -0.00279 1.91190 A52 1.88100 0.00048 -0.00043 0.00605 0.00561 1.88661 A53 1.90872 0.00031 0.00054 0.00602 0.00657 1.91529 A54 1.88031 -0.00014 0.00017 0.00035 0.00053 1.88084 A55 2.05964 -0.41454 -0.00043 0.00565 0.00522 2.06486 A56 1.91347 0.33272 0.00553 0.00049 0.00599 1.91945 A57 1.90503 -0.13563 0.00125 0.00133 0.00255 1.90758 A58 1.96123 -0.03992 -0.00277 -0.00648 -0.00925 1.95198 A59 1.90014 -0.19155 -0.00203 0.00887 0.00678 1.90692 A60 1.83147 0.12536 0.00220 -0.00249 -0.00022 1.83125 A61 1.95047 -0.07563 -0.00404 -0.00127 -0.00530 1.94516 A62 1.96131 0.00076 0.00047 0.00011 0.00058 1.96189 A63 1.97437 -0.00521 -0.00203 -0.00505 -0.00709 1.96728 A64 1.82561 0.00072 -0.00422 0.00409 -0.00014 1.82546 A65 1.95961 0.00466 -0.00088 0.00018 -0.00071 1.95890 A66 1.86323 -0.00086 0.00387 0.00383 0.00771 1.87093 A67 1.86832 -0.00019 0.00310 -0.00241 0.00070 1.86901 A68 1.90691 0.00105 0.00235 0.00521 0.00754 1.91445 A69 1.88008 -0.00072 -0.00095 -0.00257 -0.00351 1.87657 A70 1.90058 -0.00072 -0.00049 -0.00348 -0.00396 1.89662 A71 1.95425 0.00080 -0.00085 -0.00032 -0.00116 1.95309 A72 1.90393 -0.00156 -0.00133 -0.00217 -0.00348 1.90045 A73 1.91731 0.00114 0.00131 0.00325 0.00455 1.92186 A74 1.84019 -0.00099 -0.00180 0.00228 0.00048 1.84067 A75 1.85092 0.07738 -0.00315 0.00256 -0.00058 1.85034 A76 1.92742 -0.05273 0.00241 0.00157 0.00397 1.93139 A77 1.92024 0.00169 0.00051 -0.00125 -0.00072 1.91952 A78 1.94374 -0.01779 0.00129 -0.00349 -0.00220 1.94154 A79 1.90418 -0.05305 -0.00147 0.00202 0.00055 1.90473 A80 1.91632 0.04440 0.00027 -0.00129 -0.00102 1.91530 A81 1.95805 0.01915 0.00963 0.00353 0.01301 1.97106 A82 1.87660 0.15122 0.00411 0.00023 0.00434 1.88094 A83 1.92230 -0.10830 -0.00122 0.00321 0.00202 1.92432 A84 1.87655 0.01137 -0.00082 -0.00409 -0.00494 1.87161 A85 1.95452 -0.02308 0.00053 -0.00468 -0.00414 1.95038 A86 1.91249 -0.05680 -0.00259 0.00124 -0.00136 1.91113 A87 1.91932 0.02866 -0.00001 0.00400 0.00400 1.92332 A88 1.88756 -0.00223 0.00189 0.00365 0.00554 1.89310 A89 1.95317 0.00087 0.00243 -0.00616 -0.00372 1.94945 A90 1.95160 -0.00000 -0.00217 0.00196 -0.00020 1.95140 A91 1.87008 0.00038 -0.00087 -0.00360 -0.00444 1.86564 A92 1.90353 0.00046 -0.00329 0.00016 -0.00313 1.90040 A93 1.89563 0.00052 0.00186 0.00384 0.00569 1.90131 A94 1.90253 -0.00766 -0.00293 0.00349 0.00055 1.90308 A95 1.92046 0.00158 0.00107 -0.00193 -0.00086 1.91960 A96 1.89593 0.00125 -0.00171 0.00549 0.00378 1.89971 A97 1.95066 0.00198 0.00077 -0.00359 -0.00282 1.94784 A98 1.92047 0.00360 0.00341 -0.00452 -0.00111 1.91936 A99 1.87300 -0.00057 -0.00061 0.00124 0.00063 1.87363 A100 1.84692 -0.00004 -0.00011 -0.00062 -0.00073 1.84619 A101 1.92589 0.05782 0.00081 0.00124 0.00206 1.92795 A102 2.02023 -0.36026 -0.00707 0.00676 -0.00032 2.01991 A103 1.87672 0.11133 0.00162 -0.00234 -0.00073 1.87599 A104 1.85789 0.12030 0.00160 0.00014 0.00176 1.85965 A105 1.90469 -0.05483 0.00075 0.00020 0.00097 1.90566 A106 1.87581 0.13401 0.00259 -0.00639 -0.00380 1.87201 A107 1.93321 0.00389 -0.00018 0.00026 0.00009 1.93330 A108 1.94725 0.01073 0.00091 0.00048 0.00138 1.94863 A109 1.89758 -0.01145 -0.00002 0.00225 0.00223 1.89980 A110 1.94948 -0.00147 -0.00024 -0.00099 -0.00123 1.94825 A111 1.89629 -0.00385 -0.00049 -0.00002 -0.00051 1.89579 A112 1.83622 0.00116 -0.00000 -0.00199 -0.00200 1.83422 A113 1.90229 0.00582 0.00064 0.00663 0.00726 1.90955 A114 1.84889 0.25960 0.00467 -0.00293 0.00178 1.85067 A115 1.92345 -0.06785 -0.00249 0.00607 0.00355 1.92700 A116 1.99717 -0.40412 -0.00660 -0.00916 -0.01578 1.98139 A117 1.89971 0.07439 0.00180 -0.00207 -0.00030 1.89941 A118 1.89158 0.13687 0.00196 0.00198 0.00391 1.89549 A119 1.95349 -0.05216 -0.00447 -0.00015 -0.00466 1.94883 A120 1.94389 0.03572 -0.00171 -0.00067 -0.00235 1.94153 A121 1.90151 0.00352 0.00469 -0.00040 0.00432 1.90583 A122 1.94733 -0.03122 -0.00146 0.00148 0.00009 1.94742 A123 1.88917 0.06128 0.00355 -0.00199 0.00155 1.89071 A124 1.82250 -0.01175 0.00007 0.00176 0.00181 1.82431 A125 1.85011 -0.00056 -0.00075 -0.00262 -0.00336 1.84675 A126 1.89527 0.00086 0.00023 0.00011 0.00034 1.89560 A127 1.91010 -0.00073 -0.00172 0.00497 0.00325 1.91335 A128 2.00702 -0.03428 -0.00062 -0.00259 -0.00321 2.00381 A129 1.93734 -0.43743 -0.00779 0.00800 0.00022 1.93755 A130 1.86033 0.12710 0.00245 0.00506 0.00750 1.86783 A131 1.90801 0.09270 0.00026 -0.00574 -0.00545 1.90256 A132 1.93411 0.15638 0.00239 -0.00595 -0.00357 1.93054 A133 1.94830 0.11423 0.00115 -0.00202 -0.00084 1.94746 A134 1.87254 -0.03853 0.00184 0.00066 0.00252 1.87506 A135 1.92274 0.00914 0.00078 0.00023 0.00101 1.92374 A136 1.89185 -0.00759 -0.00080 -0.00029 -0.00109 1.89076 A137 1.89114 0.00029 0.00006 -0.00048 -0.00043 1.89072 A138 1.97659 0.00852 0.00030 -0.00196 -0.00166 1.97493 A139 1.84851 -0.01296 -0.00051 0.00085 0.00035 1.84886 A140 1.93138 0.00254 0.00020 0.00173 0.00193 1.93331 A141 1.87703 0.00034 0.00047 -0.00080 -0.00033 1.87670 A142 1.88888 0.07659 0.00417 0.00107 0.00524 1.89411 A143 1.92046 -0.01249 0.00271 -0.01121 -0.00857 1.91189 A144 1.89921 -0.03277 -0.00172 0.00317 0.00147 1.90069 A145 1.93986 -0.01865 -0.00361 0.01215 0.00862 1.94848 A146 1.89898 -0.02763 -0.00075 -0.00614 -0.00691 1.89207 A147 1.91573 0.01491 -0.00077 0.00087 0.00011 1.91584 A148 1.87155 0.27973 0.00534 -0.00074 0.00461 1.87616 A149 1.91720 -0.06152 -0.00122 -0.00433 -0.00556 1.91164 A150 1.90656 -0.06909 -0.00220 -0.00309 -0.00531 1.90125 A151 1.93459 -0.06547 -0.00005 0.00243 0.00239 1.93699 A152 1.92773 -0.10869 0.00010 0.00629 0.00639 1.93412 A153 1.90586 0.02644 -0.00195 -0.00070 -0.00267 1.90319 A154 1.87064 0.00051 -0.00032 -0.00092 -0.00124 1.86940 A155 1.93201 -0.05975 -0.00035 0.00173 0.00138 1.93339 A156 1.97499 0.02296 0.00020 -0.00315 -0.00296 1.97204 A157 1.82181 0.01214 -0.00050 -0.00115 -0.00165 1.82016 A158 1.89152 0.03202 -0.00010 -0.00083 -0.00093 1.89059 A159 1.91905 -0.00167 0.00020 0.00024 0.00044 1.91949 A160 1.92383 -0.00772 0.00056 0.00329 0.00385 1.92768 A161 1.85612 0.03873 0.00882 -0.00213 0.00669 1.86281 A162 1.88182 0.00050 0.00048 0.00040 0.00088 1.88270 A163 1.86002 0.00162 -0.00528 0.01065 0.00537 1.86539 A164 1.90151 0.01038 -0.00336 -0.00573 -0.00909 1.89242 A165 1.86299 -0.00027 -0.00005 0.00111 0.00107 1.86406 D1 -2.67915 -0.05267 -0.00538 -0.06724 -0.07253 -2.75168 D2 1.52543 0.10354 -0.00187 -0.07105 -0.07288 1.45255 D3 -0.54889 0.02374 -0.00422 -0.07707 -0.08131 -0.63020 D4 -0.57574 -0.01931 -0.00428 -0.06037 -0.06456 -0.64030 D5 -2.65435 0.13689 -0.00078 -0.06418 -0.06491 -2.71926 D6 1.55452 0.05710 -0.00313 -0.07020 -0.07334 1.48117 D7 1.54127 -0.04674 -0.00328 -0.06785 -0.07113 1.47014 D8 -0.53734 0.10946 0.00023 -0.07166 -0.07149 -0.60882 D9 -2.61166 0.02967 -0.00212 -0.07768 -0.07991 -2.69157 D10 -2.88644 0.01729 0.02594 -0.06166 -0.03594 -2.92237 D11 1.23989 -0.02070 0.02093 -0.04968 -0.02855 1.21134 D12 -0.83171 0.01614 0.02483 -0.05820 -0.03336 -0.86507 D13 0.59852 0.06612 0.00487 0.05091 0.05561 0.65414 D14 2.80001 0.00952 0.00596 0.05169 0.05756 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1.12064 D213 -0.98324 -0.03285 0.00601 0.00239 0.00843 -0.97481 D214 1.12028 0.01721 0.00614 0.01253 0.01867 1.13895 D215 -1.00243 -0.00059 0.00624 0.00379 0.01005 -0.99238 D216 -3.10202 0.00909 0.00661 0.00757 0.01419 -3.08784 D217 1.22440 0.09828 0.00180 0.00903 0.01079 1.23519 D218 -0.87928 0.04420 -0.00067 0.00902 0.00832 -0.87096 D219 -2.96934 0.09174 0.00377 0.01441 0.01814 -2.95121 D220 -2.96274 0.04506 0.00185 0.00985 0.01172 -2.95101 D221 1.21676 -0.00902 -0.00062 0.00984 0.00926 1.22602 D222 -0.87330 0.03851 0.00382 0.01523 0.01907 -0.85423 D223 -0.83949 -0.02905 0.00119 0.00251 0.00370 -0.83579 D224 -2.94318 -0.08313 -0.00128 0.00250 0.00123 -2.94194 D225 1.24995 -0.03560 0.00316 0.00789 0.01105 1.26100 D226 0.93930 -0.01159 0.00330 0.00153 0.00488 0.94418 D227 3.05001 0.01113 0.00711 -0.00415 0.00303 3.05305 D228 -1.12173 -0.00018 0.00344 0.00055 0.00403 -1.11770 D229 3.13089 -0.02884 -0.00343 0.00168 -0.00176 3.12913 D230 -1.04158 -0.00612 0.00038 -0.00400 -0.00360 -1.04518 D231 1.06986 -0.01743 -0.00329 0.00070 -0.00260 1.06726 D232 -1.15651 -0.02413 -0.00208 0.00343 0.00137 -1.15514 D233 0.95420 -0.00141 0.00174 -0.00225 -0.00047 0.95373 D234 3.06564 -0.01272 -0.00194 0.00246 0.00053 3.06617 D235 1.07192 -0.02636 -0.00884 0.01557 0.00670 1.07863 D236 -1.12497 0.03906 -0.00059 0.01515 0.01459 -1.11038 D237 3.12151 -0.01135 -0.00410 0.01578 0.01168 3.13320 D238 -1.05903 -0.03244 -0.00093 0.00039 -0.00054 -1.05957 D239 1.06817 -0.01864 -0.00119 -0.00165 -0.00284 1.06534 D240 -3.12305 -0.00782 -0.00072 -0.00010 -0.00081 -3.12386 D241 3.05154 0.05527 0.00910 0.02008 0.02919 3.08073 D242 0.98791 0.07571 0.00951 0.01248 0.02199 1.00990 D243 -1.09816 -0.05612 0.00478 0.01698 0.02176 -1.07640 D244 0.98008 0.01111 0.00079 -0.00046 0.00033 0.98041 D245 -1.19540 -0.00012 0.00085 0.00293 0.00378 -1.19162 D246 2.98391 -0.00947 0.00010 -0.00072 -0.00061 2.98329 D247 3.10202 0.01391 0.00053 -0.00204 -0.00150 3.10052 D248 0.92654 0.00267 0.00059 0.00135 0.00194 0.92849 D249 -1.17733 -0.00667 -0.00016 -0.00230 -0.00245 -1.17978 D250 -1.06142 0.01336 0.00061 -0.00048 0.00013 -1.06129 D251 3.04628 0.00212 0.00067 0.00291 0.00358 3.04986 D252 0.94241 -0.00722 -0.00008 -0.00074 -0.00082 0.94159 D253 3.00131 0.00477 0.00456 0.00153 0.00609 3.00740 D254 0.86212 -0.00712 0.00395 0.00276 0.00671 0.86883 D255 -1.21036 0.00197 0.00426 0.00177 0.00603 -1.20433 D256 2.48432 0.03751 0.02672 -0.01285 0.01385 2.49817 D257 0.39228 -0.03806 0.02207 -0.01465 0.00742 0.39970 D258 -1.70929 -0.00133 0.02580 -0.01537 0.01044 -1.69885 D259 -2.98939 -0.01123 -0.00751 -0.00198 -0.00948 -2.99886 D260 -0.89677 0.04899 -0.00569 -0.00630 -0.01200 -0.90877 D261 1.21796 -0.03417 -0.00811 -0.00134 -0.00945 1.20851 D262 0.98539 0.02043 0.00017 -0.00427 -0.00410 0.98129 D263 3.13513 -0.01725 -0.00022 -0.00479 -0.00501 3.13012 D264 -1.04716 -0.00402 0.00030 -0.00303 -0.00273 -1.04989 Item Value Threshold Converged? Maximum Force 0.840561 0.002500 NO RMS Force 0.100481 0.001667 NO Maximum Displacement 0.532596 0.010000 NO RMS Displacement 0.121138 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012682 0.844894 -1.735383 2 6 0 0.830268 -0.445672 -1.609342 3 8 0 -0.826412 0.857960 -0.556171 4 6 0 0.832842 2.145876 -1.833836 5 8 0 2.036392 -0.407859 -2.382925 6 6 0 0.139961 -1.725278 -2.078370 7 6 0 -1.901247 1.735132 -0.443197 8 6 0 2.107658 1.969284 -2.655250 9 8 0 0.026290 3.222574 -2.318290 10 6 0 2.850447 0.721873 -2.150881 11 8 0 -0.976478 -1.966408 -1.247651 12 8 0 -2.989819 0.915064 -0.000059 13 6 0 -1.604885 2.888901 0.576445 14 8 0 2.871776 3.157199 -2.556705 15 8 0 3.150183 0.930082 -0.786922 16 6 0 -1.165763 -3.244141 -0.707818 17 6 0 -4.245054 1.559335 0.253512 18 6 0 -2.737326 3.012847 1.586261 19 8 0 -0.379759 2.667541 1.261001 20 6 0 3.833000 -0.110145 -0.074281 21 8 0 -1.040259 -3.197337 0.698964 22 6 0 -2.568753 -3.746871 -1.074423 23 6 0 -4.071713 2.964009 0.866363 24 6 0 -5.161665 1.571260 -0.972366 25 8 0 -2.555860 4.238333 2.284755 26 6 0 3.552506 0.144840 1.425517 27 6 0 5.341081 -0.073033 -0.373258 28 6 0 -1.915550 -2.233263 1.307594 29 6 0 -3.582172 -2.786687 -0.461078 30 8 0 -2.708202 -3.828649 -2.481677 31 8 0 -5.080604 3.243814 1.841388 32 8 0 -5.708678 0.273665 -1.154332 33 8 0 4.343001 -0.738986 2.242964 34 6 0 2.101828 -0.033919 1.868568 35 6 0 6.109827 -0.975451 0.597507 36 8 0 5.616727 -0.407946 -1.733271 37 6 0 -3.376130 -2.636319 1.051509 38 6 0 -1.546616 -2.200968 2.773157 39 8 0 -4.931071 -3.181132 -0.775230 40 6 0 5.733763 -0.636075 2.050119 41 8 0 1.621519 -1.324628 1.528635 42 8 0 7.493631 -0.836337 0.333750 43 8 0 -4.243694 -1.655589 1.603623 44 8 0 -0.265370 -1.572448 2.880557 45 8 0 6.238190 0.646390 2.350691 46 1 0 -0.648249 0.789713 -2.634854 47 1 0 1.078244 -0.592918 -0.554590 48 1 0 1.122237 2.434969 -0.824246 49 1 0 0.872839 -2.536237 -1.987383 50 1 0 -0.161567 -1.657374 -3.134131 51 1 0 -2.140395 2.181824 -1.419588 52 1 0 1.846468 1.760513 -3.709600 53 1 0 -0.036668 3.132447 -3.283732 54 1 0 3.760805 0.531165 -2.728598 55 1 0 -1.548719 3.828565 0.009586 56 1 0 3.741256 2.984010 -2.953351 57 1 0 -0.390814 -3.944337 -1.036927 58 1 0 -4.727748 0.934194 1.009445 59 1 0 -2.679113 2.165714 2.286675 60 1 0 -0.309524 3.391139 1.907690 61 1 0 3.423789 -1.087609 -0.355245 62 1 0 -2.686915 -4.746609 -0.620889 63 1 0 -4.090480 3.752111 0.095860 64 1 0 -4.599912 1.902019 -1.858740 65 1 0 -5.973001 2.302814 -0.804402 66 1 0 -3.362137 4.362379 2.815395 67 1 0 3.833483 1.184238 1.641718 68 1 0 5.699681 0.953125 -0.254412 69 1 0 -1.743373 -1.238454 0.881788 70 1 0 -3.470113 -1.805202 -0.921510 71 1 0 -3.660821 -3.742490 -2.659083 72 1 0 -5.899253 3.481398 1.380001 73 1 0 -6.226059 0.250352 -1.973969 74 1 0 2.077476 0.113889 2.959756 75 1 0 1.489796 0.756715 1.415919 76 1 0 5.782787 -2.018861 0.435261 77 1 0 5.420130 -1.353135 -1.847665 78 1 0 -3.566721 -3.616504 1.529418 79 1 0 -1.516072 -3.226948 3.167160 80 1 0 -2.308476 -1.629793 3.319813 81 1 0 -5.069903 -4.062873 -0.385477 82 1 0 6.159179 -1.386715 2.734012 83 1 0 0.712644 -1.391276 1.888747 84 1 0 7.978393 -1.312140 1.027286 85 1 0 -4.999829 -1.571057 0.993933 86 1 0 0.043057 -1.660006 3.794908 87 1 0 5.979802 0.842285 3.266856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1013845 0.0490166 0.0436790 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 7008.0023035175 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.28766263 A.U. after 15 cycles Convg = 0.2890D-08 -V/T = 2.0085 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.165076646 RMS 0.020689617 Step number 18 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.77D-01 RLast= 4.24D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00083 0.00236 0.00244 0.00372 0.00450 Eigenvalues --- 0.00481 0.00493 0.00518 0.00533 0.00656 Eigenvalues --- 0.00690 0.00834 0.00915 0.01148 0.01220 Eigenvalues --- 0.01272 0.01306 0.01314 0.01326 0.01331 Eigenvalues --- 0.01334 0.01336 0.01338 0.01345 0.01355 Eigenvalues --- 0.01377 0.01385 0.01391 0.01412 0.01487 Eigenvalues --- 0.01593 0.01985 0.02319 0.02576 0.02621 Eigenvalues --- 0.02850 0.02918 0.02991 0.03052 0.03271 Eigenvalues --- 0.03322 0.03448 0.03836 0.03966 0.04186 Eigenvalues --- 0.04212 0.04293 0.04415 0.04498 0.04542 Eigenvalues --- 0.04604 0.04675 0.04743 0.04769 0.04784 Eigenvalues --- 0.04802 0.04883 0.04905 0.04935 0.04983 Eigenvalues --- 0.05090 0.05124 0.05150 0.05192 0.05255 Eigenvalues --- 0.05341 0.05387 0.05498 0.05521 0.05617 Eigenvalues --- 0.05663 0.05743 0.05826 0.05858 0.05944 Eigenvalues --- 0.06009 0.06080 0.06171 0.06205 0.06388 Eigenvalues --- 0.06438 0.06513 0.06534 0.06634 0.06748 Eigenvalues --- 0.06885 0.06935 0.06961 0.07049 0.07166 Eigenvalues --- 0.07273 0.07317 0.07332 0.07613 0.07818 Eigenvalues --- 0.08048 0.08205 0.08425 0.08801 0.08999 Eigenvalues --- 0.09026 0.09268 0.09946 0.10276 0.10622 Eigenvalues --- 0.10632 0.10716 0.10905 0.11087 0.11204 Eigenvalues --- 0.11383 0.11815 0.12286 0.12667 0.13576 Eigenvalues --- 0.13665 0.13768 0.13833 0.14203 0.14995 Eigenvalues --- 0.15286 0.15623 0.15888 0.15947 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16005 Eigenvalues --- 0.16018 0.16031 0.16048 0.16073 0.16126 Eigenvalues --- 0.16289 0.16477 0.16634 0.16870 0.17197 Eigenvalues --- 0.17380 0.17808 0.18009 0.18201 0.18397 Eigenvalues --- 0.18840 0.18954 0.19172 0.19626 0.19823 Eigenvalues --- 0.19867 0.19983 0.20173 0.20671 0.20809 Eigenvalues --- 0.21589 0.22355 0.22976 0.24180 0.24700 Eigenvalues --- 0.25009 0.25375 0.25542 0.25894 0.26406 Eigenvalues --- 0.26480 0.26589 0.26798 0.26832 0.26885 Eigenvalues --- 0.26970 0.27188 0.27219 0.27455 0.27503 Eigenvalues --- 0.27631 0.27766 0.28055 0.28335 0.31048 Eigenvalues --- 0.32210 0.34140 0.34199 0.34217 0.34269 Eigenvalues --- 0.34285 0.34287 0.34303 0.34313 0.34318 Eigenvalues --- 0.34335 0.34358 0.34384 0.34386 0.34405 Eigenvalues --- 0.34412 0.34435 0.34490 0.34510 0.34530 Eigenvalues --- 0.34558 0.34594 0.34620 0.34646 0.34682 Eigenvalues --- 0.34744 0.34756 0.34899 0.35319 0.36601 Eigenvalues --- 0.37079 0.37644 0.37751 0.37938 0.38052 Eigenvalues --- 0.38296 0.38455 0.38899 0.38927 0.38945 Eigenvalues --- 0.39197 0.40069 0.41030 0.41173 0.41277 Eigenvalues --- 0.41371 0.41408 0.41421 0.41445 0.41501 Eigenvalues --- 0.41522 0.41661 0.42026 0.42128 0.42272 Eigenvalues --- 0.42391 0.47427 0.51069 0.51107 0.51137 Eigenvalues --- 0.51213 0.51220 0.51278 0.51329 0.51346 Eigenvalues --- 0.51356 0.51372 0.51395 0.51466 0.51531 Eigenvalues --- 0.52883 0.57019 0.80519 2.01511 23.86216 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.22169 -0.22169 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 18 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.225 Iteration 1 RMS(Cart)= 0.09317068 RMS(Int)= 0.00144308 Iteration 2 RMS(Cart)= 0.00359717 RMS(Int)= 0.00005743 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00005741 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005741 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92268 -0.00734 -0.00041 0.00506 0.00463 2.92731 R2 2.70757 -0.00621 -0.00008 -0.00143 -0.00151 2.70606 R3 2.93800 -0.00108 -0.00007 -0.00211 -0.00218 2.93581 R4 2.08388 0.00048 0.00006 -0.00051 -0.00045 2.08343 R5 2.70871 0.05185 -0.00007 0.00353 0.00345 2.71216 R6 2.88696 0.01683 -0.00024 0.00586 0.00562 2.89257 R7 2.06636 0.00021 -0.00011 0.00183 0.00172 2.06808 R8 2.63036 -0.00578 0.00025 -0.00262 -0.00238 2.62799 R9 2.88520 0.00017 0.00008 -0.00184 -0.00175 2.88345 R10 2.70204 0.00098 0.00002 -0.00027 -0.00025 2.70180 R11 2.05850 0.00096 -0.00000 0.00028 0.00028 2.05878 R12 2.66768 0.02038 0.00005 0.00102 0.00107 2.66875 R13 2.66892 0.05184 0.00021 0.00098 0.00119 2.67010 R14 2.07271 0.00059 -0.00002 0.00032 0.00030 2.07302 R15 2.07884 -0.00064 -0.00001 -0.00003 -0.00004 2.07880 R16 2.70823 -0.00354 -0.00011 -0.00169 -0.00171 2.70652 R17 2.96313 -0.00202 -0.00042 0.00330 0.00291 2.96603 R18 2.07876 -0.00056 0.00004 0.00016 0.00020 2.07896 R19 2.90438 0.00685 0.00012 0.00005 0.00019 2.90457 R20 2.67564 -0.00011 0.00014 -0.00111 -0.00098 2.67466 R21 2.09023 0.00016 -0.00004 0.00009 0.00005 2.09028 R22 1.83621 -0.00062 0.00002 -0.00012 -0.00009 1.83612 R23 2.66818 -0.01874 0.00022 -0.00204 -0.00183 2.66636 R24 2.06912 -0.00056 -0.00001 -0.00038 -0.00039 2.06874 R25 2.64551 0.01918 0.00036 -0.00156 -0.00120 2.64431 R26 2.70897 -0.00465 -0.00001 -0.00039 -0.00044 2.70853 R27 2.87680 0.00151 0.00007 0.00240 0.00242 2.87922 R28 2.68484 -0.00076 0.00009 -0.00059 -0.00050 2.68434 R29 2.07651 0.00074 -0.00002 -0.00037 -0.00039 2.07612 R30 1.83539 -0.00082 0.00003 -0.00012 -0.00008 1.83530 R31 2.70974 0.00187 0.00010 -0.00081 -0.00071 2.70903 R32 2.67046 0.04440 0.00011 0.00259 0.00269 2.67314 R33 2.90029 0.01488 0.00005 0.00113 0.00118 2.90147 R34 2.06934 0.00058 0.00001 -0.00002 -0.00001 2.06933 R35 2.91456 0.00098 -0.00008 0.00083 0.00068 2.91523 R36 2.89264 -0.00373 0.00008 -0.00152 -0.00144 2.89120 R37 2.06597 0.00066 -0.00003 0.00101 0.00098 2.06695 R38 2.86668 0.00136 0.00001 0.00163 0.00168 2.86835 R39 2.68756 0.00018 0.00006 -0.00050 -0.00045 2.68711 R40 2.08008 -0.00043 0.00004 -0.00040 -0.00035 2.07972 R41 1.83871 -0.00094 -0.00002 0.00015 0.00013 1.83884 R42 2.92333 -0.03923 0.00012 -0.00434 -0.00422 2.91912 R43 2.90617 0.00354 0.00015 0.00070 0.00085 2.90702 R44 2.07167 0.00048 0.00001 -0.00009 -0.00008 2.07159 R45 2.71622 0.05112 -0.00012 0.00412 0.00400 2.72021 R46 2.88155 -0.01330 0.00000 0.00015 0.00015 2.88170 R47 2.67681 -0.00158 0.00014 -0.00211 -0.00197 2.67484 R48 2.08653 0.00064 -0.00002 -0.00004 -0.00006 2.08647 R49 2.70358 0.00126 0.00014 -0.00037 -0.00024 2.70335 R50 2.08310 0.00002 0.00000 -0.00026 -0.00026 2.08285 R51 2.68320 -0.00031 0.00021 -0.00197 -0.00176 2.68144 R52 2.07924 0.00075 -0.00004 0.00013 0.00009 2.07933 R53 2.08868 0.00028 -0.00007 0.00043 0.00036 2.08904 R54 1.83901 -0.00102 0.00003 0.00000 0.00003 1.83905 R55 2.72163 -0.00147 -0.00004 0.00110 0.00106 2.72269 R56 2.88622 -0.04995 0.00005 -0.00212 -0.00207 2.88416 R57 2.07529 0.00059 -0.00000 0.00000 0.00000 2.07530 R58 2.89548 0.00166 -0.00004 0.00114 0.00110 2.89659 R59 2.69760 0.00046 0.00003 -0.00034 -0.00032 2.69728 R60 2.06639 -0.00008 0.00001 -0.00007 -0.00006 2.06633 R61 2.90387 -0.00903 -0.00002 0.00309 0.00306 2.90693 R62 2.85657 0.01988 0.00007 0.00521 0.00528 2.86185 R63 2.07061 -0.00058 0.00008 -0.00079 -0.00071 2.06990 R64 2.89873 -0.02103 -0.00013 0.00024 0.00011 2.89885 R65 2.72134 -0.00116 -0.00000 -0.00089 -0.00090 2.72045 R66 2.05960 0.00236 -0.00007 0.00108 0.00101 2.06061 R67 1.83836 -0.00040 0.00003 -0.00011 -0.00008 1.83828 R68 1.83168 -0.00044 0.00003 -0.00006 -0.00003 1.83165 R69 1.83219 -0.00131 0.00004 -0.00044 -0.00040 1.83178 R70 2.66042 -0.00387 0.00002 0.00005 0.00008 2.66050 R71 2.68060 -0.01584 0.00028 -0.00360 -0.00332 2.67728 R72 2.08139 0.00193 -0.00011 0.00100 0.00089 2.08228 R73 2.07404 0.00086 -0.00001 0.00011 0.00010 2.07414 R74 2.90716 0.00170 -0.00002 0.00039 0.00037 2.90753 R75 2.67504 0.00012 0.00013 -0.00112 -0.00099 2.67405 R76 2.08897 0.00019 -0.00003 0.00013 0.00010 2.08907 R77 1.83714 -0.00045 0.00003 -0.00006 -0.00003 1.83711 R78 2.68536 -0.00091 0.00011 -0.00118 -0.00107 2.68429 R79 2.09196 0.00012 0.00002 -0.00068 -0.00066 2.09130 R80 2.70447 -0.02982 -0.00012 0.00237 0.00225 2.70671 R81 2.07767 -0.00054 0.00001 -0.00060 -0.00059 2.07708 R82 2.07483 -0.00057 0.00004 -0.00061 -0.00057 2.07426 R83 1.84057 -0.00047 0.00001 0.00007 0.00008 1.84065 R84 2.66546 -0.00039 0.00010 -0.00046 -0.00036 2.66510 R85 2.08054 0.00046 -0.00002 0.00003 0.00002 2.08056 R86 1.85172 -0.01182 -0.00019 0.00224 0.00205 1.85377 R87 1.83447 -0.00068 0.00004 -0.00012 -0.00008 1.83439 R88 1.84247 -0.00164 0.00000 0.00000 0.00001 1.84247 R89 1.83102 -0.00012 0.00004 0.00021 0.00025 1.83126 R90 1.83654 -0.00071 0.00004 -0.00017 -0.00013 1.83640 A1 1.82356 -0.01217 0.00021 0.00700 0.00728 1.83084 A2 1.98997 0.01252 -0.00064 0.00834 0.00765 1.99762 A3 1.91649 0.00136 0.00009 -0.00118 -0.00109 1.91540 A4 1.93195 0.00589 0.00050 -0.00985 -0.00939 1.92256 A5 1.92244 0.00362 -0.00019 -0.00191 -0.00215 1.92029 A6 1.87933 -0.01085 0.00004 -0.00248 -0.00243 1.87690 A7 1.97428 -0.01431 -0.00022 -0.00287 -0.00321 1.97106 A8 2.01267 -0.00058 0.00026 -0.00952 -0.00924 2.00343 A9 1.89081 -0.01627 0.00004 0.00267 0.00275 1.89355 A10 1.80968 -0.01482 -0.00001 -0.00173 -0.00177 1.80791 A11 1.91061 0.02892 -0.00025 0.00631 0.00609 1.91670 A12 1.86066 0.02168 0.00018 0.00616 0.00633 1.86699 A13 2.10726 -0.00151 -0.00031 -0.00560 -0.00591 2.10136 A14 1.97292 -0.01489 -0.00029 -0.00153 -0.00185 1.97107 A15 1.92282 -0.00211 0.00008 -0.00307 -0.00299 1.91983 A16 1.88375 0.01166 0.00014 0.00087 0.00102 1.88477 A17 1.95606 0.00098 0.00019 -0.00002 0.00019 1.95625 A18 1.88336 0.00978 0.00011 0.00125 0.00134 1.88470 A19 1.83800 -0.00372 -0.00023 0.00301 0.00278 1.84078 A20 2.00163 0.02555 -0.00005 0.01066 0.01056 2.01219 A21 1.89612 0.16508 0.00010 0.01101 0.01102 1.90714 A22 1.86701 -0.03323 -0.00039 0.00922 0.00872 1.87573 A23 1.94636 -0.04623 -0.00007 -0.01208 -0.01212 1.93424 A24 1.93175 -0.00562 -0.00021 0.00750 0.00713 1.93887 A25 1.93731 -0.09528 0.00040 -0.01199 -0.01156 1.92575 A26 1.88430 0.01546 0.00015 -0.00289 -0.00270 1.88160 A27 1.82454 -0.00546 0.00005 -0.00039 -0.00028 1.82426 A28 1.95037 0.00428 -0.00008 0.00424 0.00432 1.95470 A29 1.93022 0.00025 -0.00020 0.00197 0.00174 1.93196 A30 1.94286 0.00097 0.00026 -0.00049 -0.00051 1.94235 A31 1.91951 0.00198 -0.00004 -0.00303 -0.00295 1.91655 A32 1.89598 -0.00200 -0.00001 -0.00227 -0.00230 1.89368 A33 1.89743 0.03500 0.00016 0.00014 0.00023 1.89765 A34 1.89244 0.00182 -0.00009 0.00211 0.00204 1.89448 A35 1.91505 -0.02246 -0.00009 -0.00016 -0.00022 1.91483 A36 1.97935 -0.02021 -0.00013 0.00092 0.00080 1.98016 A37 1.84808 -0.00118 0.00000 -0.00037 -0.00035 1.84774 A38 1.93065 0.00678 0.00015 -0.00270 -0.00256 1.92808 A39 1.87899 0.00033 0.00002 -0.00035 -0.00033 1.87866 A40 1.89324 -0.02904 0.00024 0.00043 0.00064 1.89388 A41 1.98146 0.01110 -0.00013 0.00303 0.00292 1.98438 A42 1.82692 0.02564 -0.00010 0.00178 0.00169 1.82861 A43 1.87541 0.03968 0.00003 0.00126 0.00126 1.87668 A44 1.94985 -0.01241 -0.00001 -0.00388 -0.00386 1.94599 A45 1.93786 -0.03689 -0.00003 -0.00273 -0.00276 1.93511 A46 2.08234 0.04447 0.00019 -0.01058 -0.01039 2.07195 A47 2.05175 0.00136 0.00005 -0.00066 -0.00102 2.05073 A48 1.92907 -0.00108 0.00005 0.00034 -0.00004 1.92903 A49 1.94084 -0.00044 -0.00051 0.00427 0.00387 1.94471 A50 1.87908 -0.00030 0.00002 -0.00127 -0.00111 1.87797 A51 1.91190 0.00170 -0.00014 0.00022 0.00026 1.91216 A52 1.88661 0.00047 0.00028 -0.00116 -0.00081 1.88580 A53 1.91529 -0.00036 0.00033 -0.00261 -0.00236 1.91293 A54 1.88084 -0.00015 0.00003 -0.00107 -0.00104 1.87979 A55 2.06486 -0.07891 0.00026 0.00285 0.00311 2.06797 A56 1.91945 0.06589 0.00030 0.01165 0.01193 1.93139 A57 1.90758 -0.02785 0.00013 -0.00803 -0.00789 1.89970 A58 1.95198 -0.00727 -0.00046 0.00333 0.00285 1.95483 A59 1.90692 -0.03951 0.00034 -0.00452 -0.00418 1.90273 A60 1.83125 0.02691 -0.00001 -0.00207 -0.00210 1.82915 A61 1.94516 -0.01531 -0.00026 0.00009 -0.00017 1.94499 A62 1.96189 0.00106 0.00003 -0.00154 -0.00189 1.96000 A63 1.96728 -0.00449 -0.00035 -0.00083 -0.00103 1.96625 A64 1.82546 0.00046 -0.00001 -0.00101 -0.00094 1.82452 A65 1.95890 0.00375 -0.00004 0.00293 0.00306 1.96195 A66 1.87093 -0.00105 0.00038 -0.00177 -0.00133 1.86961 A67 1.86901 0.00012 0.00003 0.00205 0.00200 1.87101 A68 1.91445 0.00087 0.00038 -0.00095 -0.00088 1.91357 A69 1.87657 -0.00035 -0.00018 0.00520 0.00524 1.88181 A70 1.89662 -0.00059 -0.00020 -0.00283 -0.00305 1.89357 A71 1.95309 0.00051 -0.00006 0.00197 0.00197 1.95506 A72 1.90045 -0.00123 -0.00017 -0.00159 -0.00166 1.89879 A73 1.92186 0.00079 0.00023 -0.00191 -0.00173 1.92013 A74 1.84067 -0.00128 0.00002 -0.00171 -0.00169 1.83899 A75 1.85034 0.02042 -0.00003 -0.00541 -0.00544 1.84490 A76 1.93139 -0.01589 0.00020 0.00347 0.00366 1.93506 A77 1.91952 0.00213 -0.00004 0.00125 0.00120 1.92072 A78 1.94154 -0.00579 -0.00011 0.00080 0.00070 1.94224 A79 1.90473 -0.00891 0.00003 -0.00174 -0.00171 1.90302 A80 1.91530 0.00827 -0.00005 0.00139 0.00133 1.91664 A81 1.97106 0.00197 0.00065 -0.00068 -0.00004 1.97102 A82 1.88094 0.03283 0.00022 0.00148 0.00168 1.88263 A83 1.92432 -0.02224 0.00010 0.00073 0.00083 1.92516 A84 1.87161 0.00129 -0.00025 0.00141 0.00117 1.87278 A85 1.95038 -0.00597 -0.00021 0.00220 0.00199 1.95237 A86 1.91113 -0.01156 -0.00007 -0.00199 -0.00206 1.90908 A87 1.92332 0.00638 0.00020 -0.00376 -0.00356 1.91975 A88 1.89310 -0.00212 0.00028 -0.00354 -0.00356 1.88954 A89 1.94945 0.00111 -0.00019 -0.00058 -0.00057 1.94888 A90 1.95140 -0.00004 -0.00001 0.00046 0.00043 1.95183 A91 1.86564 0.00043 -0.00022 0.00425 0.00411 1.86975 A92 1.90040 0.00061 -0.00016 0.00053 0.00047 1.90086 A93 1.90131 0.00002 0.00028 -0.00091 -0.00069 1.90063 A94 1.90308 -0.00790 0.00003 -0.00144 -0.00142 1.90167 A95 1.91960 0.00118 -0.00004 0.00054 0.00050 1.92010 A96 1.89971 0.00127 0.00019 0.00010 0.00029 1.90000 A97 1.94784 0.00239 -0.00014 -0.00000 -0.00014 1.94769 A98 1.91936 0.00388 -0.00006 0.00011 0.00006 1.91941 A99 1.87363 -0.00063 0.00003 0.00074 0.00077 1.87440 A100 1.84619 0.00007 -0.00004 -0.00138 -0.00142 1.84477 A101 1.92795 0.01199 0.00010 -0.00087 -0.00078 1.92717 A102 2.01991 -0.06579 -0.00002 -0.00722 -0.00724 2.01267 A103 1.87599 0.01961 -0.00004 0.00277 0.00274 1.87873 A104 1.85965 0.01881 0.00009 0.00104 0.00111 1.86076 A105 1.90566 -0.01030 0.00005 0.00002 0.00006 1.90573 A106 1.87201 0.02724 -0.00019 0.00464 0.00446 1.87647 A107 1.93330 0.00166 0.00000 0.00056 0.00057 1.93387 A108 1.94863 0.00191 0.00007 0.00099 0.00106 1.94969 A109 1.89980 -0.00220 0.00011 -0.00109 -0.00098 1.89882 A110 1.94825 -0.00130 -0.00006 -0.00173 -0.00179 1.94646 A111 1.89579 -0.00063 -0.00003 -0.00045 -0.00048 1.89531 A112 1.83422 0.00035 -0.00010 0.00173 0.00163 1.83585 A113 1.90955 0.00127 0.00036 -0.00296 -0.00260 1.90696 A114 1.85067 0.05171 0.00009 0.00644 0.00653 1.85720 A115 1.92700 -0.01315 0.00018 -0.00172 -0.00154 1.92545 A116 1.98139 -0.07913 -0.00079 -0.00285 -0.00363 1.97776 A117 1.89941 0.01420 -0.00002 0.00093 0.00091 1.90032 A118 1.89549 0.02569 0.00020 0.00019 0.00038 1.89586 A119 1.94883 -0.01035 -0.00023 -0.00397 -0.00421 1.94462 A120 1.94153 0.00719 -0.00012 0.00048 0.00037 1.94190 A121 1.90583 0.00045 0.00022 0.00082 0.00104 1.90686 A122 1.94742 -0.00608 0.00000 -0.00021 -0.00021 1.94721 A123 1.89071 0.01215 0.00008 0.00442 0.00450 1.89521 A124 1.82431 -0.00237 0.00009 -0.00114 -0.00105 1.82327 A125 1.84675 -0.00062 -0.00017 -0.00033 -0.00050 1.84624 A126 1.89560 0.00065 0.00002 -0.00021 -0.00019 1.89541 A127 1.91335 -0.00282 0.00016 -0.00366 -0.00350 1.90985 A128 2.00381 -0.00632 -0.00016 0.00184 0.00169 2.00550 A129 1.93755 -0.09250 0.00001 -0.00453 -0.00452 1.93303 A130 1.86783 0.02265 0.00037 -0.00274 -0.00236 1.86547 A131 1.90256 0.02161 -0.00027 0.00372 0.00345 1.90601 A132 1.93054 0.03329 -0.00018 0.00418 0.00399 1.93453 A133 1.94746 0.02554 -0.00004 -0.00030 -0.00034 1.94711 A134 1.87506 -0.00794 0.00013 -0.00027 -0.00014 1.87492 A135 1.92374 0.00184 0.00005 0.00054 0.00059 1.92433 A136 1.89076 -0.00148 -0.00005 0.00122 0.00117 1.89193 A137 1.89072 -0.00013 -0.00002 0.00020 0.00018 1.89090 A138 1.97493 0.00160 -0.00008 0.00046 0.00038 1.97530 A139 1.84886 -0.00242 0.00002 -0.00050 -0.00049 1.84837 A140 1.93331 0.00058 0.00010 -0.00198 -0.00188 1.93142 A141 1.87670 0.00050 -0.00002 0.00029 0.00027 1.87697 A142 1.89411 0.01482 0.00026 0.00189 0.00215 1.89626 A143 1.91189 0.00004 -0.00043 0.00839 0.00798 1.91987 A144 1.90069 -0.00747 0.00007 -0.00230 -0.00222 1.89846 A145 1.94848 -0.00627 0.00043 -0.00491 -0.00450 1.94398 A146 1.89207 -0.00368 -0.00034 0.00208 0.00174 1.89381 A147 1.91584 0.00253 0.00001 -0.00513 -0.00513 1.91071 A148 1.87616 0.05453 0.00023 0.00949 0.00971 1.88587 A149 1.91164 -0.01201 -0.00028 0.00236 0.00207 1.91371 A150 1.90125 -0.01293 -0.00027 0.00143 0.00118 1.90244 A151 1.93699 -0.01238 0.00012 -0.00274 -0.00266 1.93433 A152 1.93412 -0.02225 0.00032 -0.01012 -0.00981 1.92431 A153 1.90319 0.00524 -0.00013 -0.00014 -0.00030 1.90289 A154 1.86940 0.00053 -0.00006 -0.00098 -0.00104 1.86836 A155 1.93339 -0.01120 0.00007 -0.00110 -0.00103 1.93236 A156 1.97204 0.00465 -0.00015 0.00145 0.00131 1.97334 A157 1.82016 0.00226 -0.00008 0.00151 0.00143 1.82159 A158 1.89059 0.00525 -0.00005 0.00131 0.00126 1.89185 A159 1.91949 0.00003 0.00002 -0.00058 -0.00056 1.91893 A160 1.92768 -0.00135 0.00019 -0.00272 -0.00253 1.92515 A161 1.86281 0.00909 0.00033 0.00225 0.00259 1.86540 A162 1.88270 0.00032 0.00004 -0.00064 -0.00059 1.88211 A163 1.86539 -0.00108 0.00027 -0.00474 -0.00447 1.86092 A164 1.89242 0.00749 -0.00045 0.00329 0.00284 1.89525 A165 1.86406 -0.00045 0.00005 -0.00081 -0.00075 1.86330 D1 -2.75168 -0.00956 -0.00362 0.02416 0.02053 -2.73115 D2 1.45255 0.02185 -0.00364 0.03587 0.03220 1.48475 D3 -0.63020 0.00631 -0.00406 0.03218 0.02809 -0.60211 D4 -0.64030 -0.00338 -0.00322 0.02147 0.01827 -0.62204 D5 -2.71926 0.02803 -0.00324 0.03318 0.02994 -2.68932 D6 1.48117 0.01249 -0.00366 0.02949 0.02583 1.50700 D7 1.47014 -0.00780 -0.00355 0.02314 0.01958 1.48972 D8 -0.60882 0.02361 -0.00357 0.03485 0.03126 -0.57756 D9 -2.69157 0.00807 -0.00399 0.03115 0.02715 -2.66443 D10 -2.92237 0.01008 -0.00179 -0.00340 -0.00523 -2.92760 D11 1.21134 -0.00073 -0.00142 -0.01232 -0.01370 1.19764 D12 -0.86507 0.00672 -0.00166 -0.00185 -0.00353 -0.86860 D13 0.65414 0.01421 0.00278 -0.00516 -0.00243 0.65171 D14 2.85758 0.00240 0.00287 -0.00881 -0.00595 2.85162 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1.11514 D213 -0.97481 -0.00756 0.00042 -0.00309 -0.00267 -0.97748 D214 1.13895 0.00204 0.00093 -0.00438 -0.00345 1.13550 D215 -0.99238 0.00039 0.00050 -0.00473 -0.00424 -0.99662 D216 -3.08784 0.00181 0.00071 -0.00211 -0.00141 -3.08924 D217 1.23519 0.02036 0.00054 0.04464 0.04519 1.28038 D218 -0.87096 0.00957 0.00042 0.04090 0.04132 -0.82964 D219 -2.95121 0.01803 0.00090 0.03883 0.03974 -2.91147 D220 -2.95101 0.01029 0.00059 0.04363 0.04422 -2.90680 D221 1.22602 -0.00051 0.00046 0.03989 0.04034 1.26636 D222 -0.85423 0.00796 0.00095 0.03782 0.03876 -0.81546 D223 -0.83579 -0.00532 0.00018 0.04308 0.04326 -0.79252 D224 -2.94194 -0.01612 0.00006 0.03934 0.03939 -2.90255 D225 1.26100 -0.00765 0.00055 0.03726 0.03781 1.29881 D226 0.94418 -0.00320 0.00024 0.00213 0.00237 0.94655 D227 3.05305 0.00274 0.00015 0.01075 0.01089 3.06394 D228 -1.11770 -0.00048 0.00020 0.00266 0.00285 -1.11484 D229 3.12913 -0.00626 -0.00009 -0.00042 -0.00051 3.12862 D230 -1.04518 -0.00033 -0.00018 0.00820 0.00801 -1.03717 D231 1.06726 -0.00355 -0.00013 0.00010 -0.00003 1.06723 D232 -1.15514 -0.00532 0.00007 0.00068 0.00075 -1.15439 D233 0.95373 0.00061 -0.00002 0.00930 0.00928 0.96301 D234 3.06617 -0.00260 0.00003 0.00121 0.00124 3.06741 D235 1.07863 -0.00469 0.00033 -0.00113 -0.00080 1.07783 D236 -1.11038 0.00806 0.00073 0.00388 0.00461 -1.10576 D237 3.13320 -0.00195 0.00058 -0.00058 0.00000 3.13320 D238 -1.05957 -0.00555 -0.00003 0.00055 0.00052 -1.05905 D239 1.06534 -0.00366 -0.00014 0.00247 0.00233 1.06766 D240 -3.12386 -0.00135 -0.00004 0.00091 0.00087 -3.12299 D241 3.08073 0.00480 0.00146 -0.03603 -0.03458 3.04616 D242 1.00990 0.01419 0.00110 -0.03241 -0.03131 0.97860 D243 -1.07640 -0.01479 0.00109 -0.03466 -0.03357 -1.10997 D244 0.98041 0.00171 0.00002 -0.00291 -0.00289 0.97752 D245 -1.19162 -0.00034 0.00019 -0.00491 -0.00472 -1.19634 D246 2.98329 -0.00196 -0.00003 -0.00204 -0.00207 2.98122 D247 3.10052 0.00225 -0.00008 -0.00062 -0.00069 3.09983 D248 0.92849 0.00020 0.00010 -0.00262 -0.00252 0.92597 D249 -1.17978 -0.00143 -0.00012 0.00025 0.00013 -1.17966 D250 -1.06129 0.00229 0.00001 -0.00314 -0.00313 -1.06443 D251 3.04986 0.00024 0.00018 -0.00514 -0.00496 3.04490 D252 0.94159 -0.00138 -0.00004 -0.00228 -0.00232 0.93928 D253 3.00740 0.00092 0.00030 -0.01231 -0.01201 2.99539 D254 0.86883 -0.00142 0.00033 -0.01419 -0.01385 0.85497 D255 -1.20433 0.00019 0.00030 -0.01247 -0.01217 -1.21650 D256 2.49817 0.00752 0.00069 -0.03553 -0.03484 2.46333 D257 0.39970 -0.00705 0.00037 -0.04033 -0.03994 0.35976 D258 -1.69885 -0.00006 0.00052 -0.03633 -0.03583 -1.73468 D259 -2.99886 -0.00148 -0.00047 0.02211 0.02162 -2.97724 D260 -0.90877 0.01058 -0.00060 0.02929 0.02867 -0.88010 D261 1.20851 -0.00631 -0.00047 0.02037 0.01993 1.22844 D262 0.98129 0.00394 -0.00020 0.00153 0.00132 0.98261 D263 3.13012 -0.00344 -0.00025 0.00205 0.00180 3.13192 D264 -1.04989 -0.00092 -0.00014 0.00051 0.00038 -1.04951 Item Value Threshold Converged? Maximum Force 0.165077 0.002500 NO RMS Force 0.020690 0.001667 NO Maximum Displacement 0.413239 0.010000 NO RMS Displacement 0.093504 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029703 0.743045 -1.720085 2 6 0 0.801012 -0.556252 -1.574001 3 8 0 -0.830350 0.803439 -0.534382 4 6 0 0.819024 2.036811 -1.859358 5 8 0 2.010409 -0.536629 -2.346534 6 6 0 0.092403 -1.827682 -2.047637 7 6 0 -1.883988 1.706362 -0.441977 8 6 0 2.082752 1.832386 -2.689686 9 8 0 0.009235 3.100658 -2.365912 10 6 0 2.828871 0.598584 -2.157233 11 8 0 -1.075303 -2.025364 -1.277030 12 8 0 -2.976845 0.932282 0.065701 13 6 0 -1.546513 2.908224 0.509414 14 8 0 2.850954 3.020105 -2.640185 15 8 0 3.150437 0.846858 -0.806010 16 6 0 -1.298487 -3.282810 -0.705117 17 6 0 -4.219251 1.610221 0.291883 18 6 0 -2.688167 3.151252 1.488689 19 8 0 -0.343539 2.678389 1.229016 20 6 0 3.883235 -0.150899 -0.083113 21 8 0 -1.122265 -3.231558 0.697494 22 6 0 -2.738021 -3.719189 -1.012922 23 6 0 -4.015048 3.067050 0.756423 24 6 0 -5.172898 1.506260 -0.899971 25 8 0 -2.487399 4.427312 2.083105 26 6 0 3.601359 0.123596 1.410671 27 6 0 5.387079 -0.058819 -0.393652 28 6 0 -1.926154 -2.216908 1.327048 29 6 0 -3.680873 -2.701267 -0.380254 30 8 0 -2.932397 -3.819684 -2.411370 31 8 0 -5.031034 3.475060 1.677167 32 8 0 -5.750522 0.210299 -0.916490 33 8 0 4.432565 -0.710743 2.240638 34 6 0 2.161293 -0.113154 1.857366 35 6 0 6.199199 -0.907854 0.590777 36 8 0 5.669308 -0.412916 -1.747264 37 6 0 -3.414160 -2.549166 1.122709 38 6 0 -1.513254 -2.186659 2.783784 39 8 0 -5.057390 -3.031057 -0.642709 40 6 0 5.817272 -0.555682 2.039014 41 8 0 1.741261 -1.424410 1.523633 42 8 0 7.574191 -0.718080 0.315578 43 8 0 -4.222344 -1.528818 1.691438 44 8 0 -0.223535 -1.569166 2.866845 45 8 0 6.272876 0.750287 2.314405 46 1 0 -0.677197 0.673096 -2.609676 47 1 0 1.039202 -0.698786 -0.515409 48 1 0 1.119950 2.350958 -0.860522 49 1 0 0.793850 -2.661764 -1.922441 50 1 0 -0.161502 -1.759070 -3.115787 51 1 0 -2.140260 2.107554 -1.433778 52 1 0 1.808243 1.592460 -3.734004 53 1 0 -0.044266 2.996359 -3.330447 54 1 0 3.731441 0.392508 -2.741467 55 1 0 -1.436820 3.805505 -0.114967 56 1 0 3.718914 2.826954 -3.030788 57 1 0 -0.572330 -4.025732 -1.051362 58 1 0 -4.680097 1.068814 1.123062 59 1 0 -2.658832 2.367327 2.260565 60 1 0 -0.252257 3.439423 1.828489 61 1 0 3.511324 -1.149751 -0.339469 62 1 0 -2.890971 -4.704493 -0.538747 63 1 0 -3.999708 3.769675 -0.092644 64 1 0 -4.632750 1.720818 -1.834284 65 1 0 -5.963958 2.270942 -0.792482 66 1 0 -3.306297 4.622037 2.571542 67 1 0 3.838876 1.177866 1.605970 68 1 0 5.703297 0.983568 -0.298359 69 1 0 -1.717652 -1.237136 0.883928 70 1 0 -3.537018 -1.731989 -0.858630 71 1 0 -3.882595 -3.671382 -2.557747 72 1 0 -5.827019 3.708427 1.175745 73 1 0 -6.282476 0.104642 -1.719907 74 1 0 2.135081 0.041202 2.948081 75 1 0 1.512591 0.646290 1.402256 76 1 0 5.916221 -1.967458 0.451989 77 1 0 5.521011 -1.369502 -1.836928 78 1 0 -3.634980 -3.513834 1.618057 79 1 0 -1.482298 -3.211250 3.180492 80 1 0 -2.250395 -1.604952 3.352183 81 1 0 -5.225507 -3.899858 -0.235699 82 1 0 6.276871 -1.275157 2.734207 83 1 0 0.848339 -1.544865 1.911559 84 1 0 8.081145 -1.149494 1.022100 85 1 0 -4.973663 -1.397134 1.084156 86 1 0 0.113910 -1.678670 3.768633 87 1 0 6.012184 0.951021 3.228793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1021796 0.0485192 0.0431115 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 7000.1168472095 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.29441559 A.U. after 11 cycles Convg = 0.4720D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.135862129 RMS 0.017410607 Step number 19 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.73D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00090 0.00213 0.00239 0.00355 0.00449 Eigenvalues --- 0.00483 0.00492 0.00519 0.00534 0.00625 Eigenvalues --- 0.00668 0.00839 0.00891 0.01144 0.01212 Eigenvalues --- 0.01223 0.01287 0.01313 0.01320 0.01327 Eigenvalues --- 0.01331 0.01335 0.01341 0.01341 0.01348 Eigenvalues --- 0.01364 0.01383 0.01389 0.01410 0.01507 Eigenvalues --- 0.01563 0.01802 0.02315 0.02557 0.02629 Eigenvalues --- 0.02844 0.02916 0.02983 0.03054 0.03245 Eigenvalues --- 0.03325 0.03585 0.03831 0.04029 0.04186 Eigenvalues --- 0.04232 0.04307 0.04406 0.04499 0.04570 Eigenvalues --- 0.04615 0.04667 0.04731 0.04756 0.04775 Eigenvalues --- 0.04796 0.04892 0.04899 0.04940 0.05024 Eigenvalues --- 0.05094 0.05112 0.05154 0.05194 0.05251 Eigenvalues --- 0.05325 0.05388 0.05501 0.05541 0.05660 Eigenvalues --- 0.05729 0.05767 0.05845 0.05874 0.05911 Eigenvalues --- 0.05999 0.06075 0.06151 0.06294 0.06402 Eigenvalues --- 0.06477 0.06511 0.06551 0.06664 0.06745 Eigenvalues --- 0.06885 0.06930 0.06967 0.07038 0.07168 Eigenvalues --- 0.07261 0.07320 0.07364 0.07639 0.07859 Eigenvalues --- 0.08023 0.08355 0.08420 0.08754 0.09005 Eigenvalues --- 0.09170 0.09311 0.09986 0.10223 0.10633 Eigenvalues --- 0.10674 0.10914 0.11123 0.11178 0.11247 Eigenvalues --- 0.11484 0.11860 0.12210 0.12649 0.13606 Eigenvalues --- 0.13666 0.13778 0.13851 0.14343 0.14870 Eigenvalues --- 0.15357 0.15637 0.15900 0.15929 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16011 Eigenvalues --- 0.16017 0.16031 0.16078 0.16126 0.16155 Eigenvalues --- 0.16325 0.16540 0.16759 0.16898 0.17213 Eigenvalues --- 0.17291 0.17708 0.18116 0.18190 0.18422 Eigenvalues --- 0.18682 0.18861 0.19322 0.19644 0.19818 Eigenvalues --- 0.19897 0.20008 0.20394 0.20649 0.21350 Eigenvalues --- 0.21647 0.22326 0.22868 0.24390 0.24917 Eigenvalues --- 0.25155 0.25448 0.25542 0.25929 0.26401 Eigenvalues --- 0.26578 0.26724 0.26813 0.26840 0.26890 Eigenvalues --- 0.27004 0.27147 0.27296 0.27453 0.27533 Eigenvalues --- 0.27617 0.27917 0.28032 0.28940 0.31518 Eigenvalues --- 0.33907 0.34169 0.34199 0.34217 0.34277 Eigenvalues --- 0.34287 0.34298 0.34304 0.34314 0.34318 Eigenvalues --- 0.34335 0.34365 0.34384 0.34398 0.34408 Eigenvalues --- 0.34413 0.34485 0.34499 0.34509 0.34553 Eigenvalues --- 0.34571 0.34594 0.34622 0.34650 0.34682 Eigenvalues --- 0.34742 0.34884 0.35254 0.35862 0.36974 Eigenvalues --- 0.37255 0.37639 0.37793 0.37941 0.38016 Eigenvalues --- 0.38288 0.38807 0.38891 0.38931 0.39016 Eigenvalues --- 0.39245 0.40591 0.41031 0.41183 0.41302 Eigenvalues --- 0.41374 0.41400 0.41416 0.41463 0.41493 Eigenvalues --- 0.41524 0.41620 0.41803 0.42046 0.42268 Eigenvalues --- 0.44706 0.49126 0.51077 0.51123 0.51153 Eigenvalues --- 0.51216 0.51222 0.51299 0.51326 0.51331 Eigenvalues --- 0.51351 0.51365 0.51373 0.51395 0.51474 Eigenvalues --- 0.53150 0.69062 0.85782 1.95447 19.34506 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.964 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.61619 -2.61619 Cosine: 0.964 > 0.500 Length: 1.039 GDIIS step was calculated using 2 of the last 19 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.155 Iteration 1 RMS(Cart)= 0.16192991 RMS(Int)= 0.00458194 Iteration 2 RMS(Cart)= 0.01123709 RMS(Int)= 0.00007793 Iteration 3 RMS(Cart)= 0.00004486 RMS(Int)= 0.00007661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007661 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92731 -0.00739 0.00188 0.00444 0.00629 2.93360 R2 2.70606 -0.00470 -0.00061 -0.00232 -0.00293 2.70313 R3 2.93581 -0.00185 -0.00089 -0.00101 -0.00192 2.93390 R4 2.08343 0.00058 -0.00018 -0.00050 -0.00068 2.08275 R5 2.71216 0.04217 0.00140 -0.00057 0.00083 2.71299 R6 2.89257 0.01111 0.00228 0.00407 0.00635 2.89892 R7 2.06808 -0.00035 0.00070 0.00155 0.00225 2.07033 R8 2.62799 -0.00437 -0.00096 -0.00287 -0.00383 2.62415 R9 2.88345 -0.00171 -0.00071 -0.00190 -0.00261 2.88084 R10 2.70180 0.00118 -0.00010 -0.00003 -0.00013 2.70167 R11 2.05878 0.00090 0.00011 0.00066 0.00078 2.05955 R12 2.66875 0.01588 0.00043 -0.00007 0.00038 2.66913 R13 2.67010 0.04321 0.00048 0.00129 0.00177 2.67188 R14 2.07302 0.00017 0.00012 0.00032 0.00044 2.07346 R15 2.07880 -0.00051 -0.00001 -0.00075 -0.00076 2.07804 R16 2.70652 -0.00315 -0.00070 -0.00292 -0.00349 2.70303 R17 2.96603 -0.00347 0.00118 -0.00070 0.00051 2.96655 R18 2.07896 -0.00055 0.00008 -0.00046 -0.00038 2.07858 R19 2.90457 0.00582 0.00008 -0.00136 -0.00126 2.90331 R20 2.67466 0.00031 -0.00040 -0.00079 -0.00119 2.67347 R21 2.09028 0.00021 0.00002 0.00019 0.00021 2.09049 R22 1.83612 -0.00065 -0.00004 -0.00030 -0.00034 1.83578 R23 2.66636 -0.01592 -0.00074 -0.00284 -0.00358 2.66278 R24 2.06874 -0.00027 -0.00016 -0.00005 -0.00020 2.06853 R25 2.64431 0.01563 -0.00049 -0.00292 -0.00341 2.64090 R26 2.70853 -0.00440 -0.00018 -0.00273 -0.00294 2.70559 R27 2.87922 0.00095 0.00098 0.00338 0.00431 2.88353 R28 2.68434 -0.00010 -0.00020 -0.00129 -0.00149 2.68285 R29 2.07612 0.00072 -0.00016 0.00045 0.00029 2.07641 R30 1.83530 -0.00075 -0.00003 -0.00032 -0.00035 1.83495 R31 2.70903 0.00337 -0.00029 -0.00006 -0.00035 2.70869 R32 2.67314 0.03648 0.00109 0.00200 0.00310 2.67624 R33 2.90147 0.01225 0.00048 0.00392 0.00444 2.90592 R34 2.06933 0.00041 -0.00000 0.00034 0.00034 2.06967 R35 2.91523 0.00016 0.00028 0.00135 0.00153 2.91676 R36 2.89120 -0.00372 -0.00058 -0.00280 -0.00338 2.88782 R37 2.06695 0.00042 0.00040 0.00149 0.00189 2.06884 R38 2.86835 0.00107 0.00068 0.00312 0.00384 2.87219 R39 2.68711 -0.00017 -0.00018 -0.00045 -0.00064 2.68648 R40 2.07972 -0.00012 -0.00014 -0.00061 -0.00075 2.07897 R41 1.83884 -0.00112 0.00005 -0.00030 -0.00024 1.83860 R42 2.91912 -0.03226 -0.00171 -0.00117 -0.00289 2.91622 R43 2.90702 0.00214 0.00035 -0.00041 -0.00007 2.90695 R44 2.07159 0.00047 -0.00003 0.00035 0.00032 2.07191 R45 2.72021 0.04254 0.00162 0.00336 0.00497 2.72518 R46 2.88170 -0.01185 0.00006 0.00130 0.00137 2.88307 R47 2.67484 -0.00065 -0.00080 -0.00221 -0.00301 2.67183 R48 2.08647 0.00057 -0.00003 0.00029 0.00026 2.08673 R49 2.70335 0.00111 -0.00010 -0.00024 -0.00033 2.70301 R50 2.08285 0.00012 -0.00010 -0.00017 -0.00027 2.08257 R51 2.68144 0.00102 -0.00072 -0.00139 -0.00211 2.67933 R52 2.07933 0.00059 0.00004 0.00044 0.00047 2.07981 R53 2.08904 0.00012 0.00015 0.00015 0.00029 2.08933 R54 1.83905 -0.00090 0.00001 -0.00038 -0.00037 1.83868 R55 2.72269 -0.00170 0.00043 0.00139 0.00183 2.72453 R56 2.88416 -0.04008 -0.00084 -0.00118 -0.00202 2.88213 R57 2.07530 0.00049 0.00000 0.00015 0.00015 2.07544 R58 2.89659 0.00128 0.00045 -0.00043 0.00001 2.89659 R59 2.69728 0.00062 -0.00013 0.00033 0.00020 2.69748 R60 2.06633 -0.00001 -0.00003 -0.00014 -0.00017 2.06616 R61 2.90693 -0.00732 0.00124 0.00114 0.00234 2.90927 R62 2.86185 0.01359 0.00214 -0.00051 0.00163 2.86348 R63 2.06990 -0.00065 -0.00029 -0.00115 -0.00144 2.06846 R64 2.89885 -0.01796 0.00005 -0.00153 -0.00150 2.89735 R65 2.72045 -0.00097 -0.00036 -0.00165 -0.00201 2.71843 R66 2.06061 0.00169 0.00041 0.00195 0.00236 2.06298 R67 1.83828 -0.00043 -0.00003 -0.00029 -0.00033 1.83796 R68 1.83165 -0.00062 -0.00001 -0.00031 -0.00032 1.83132 R69 1.83178 -0.00116 -0.00016 -0.00075 -0.00091 1.83088 R70 2.66050 -0.00338 0.00003 -0.00091 -0.00088 2.65962 R71 2.67728 -0.00919 -0.00135 -0.00204 -0.00339 2.67390 R72 2.08228 0.00138 0.00036 0.00100 0.00136 2.08364 R73 2.07414 0.00091 0.00004 0.00030 0.00034 2.07447 R74 2.90753 0.00157 0.00015 -0.00105 -0.00089 2.90664 R75 2.67405 0.00048 -0.00040 -0.00069 -0.00109 2.67296 R76 2.08907 0.00023 0.00004 0.00019 0.00023 2.08929 R77 1.83711 -0.00044 -0.00001 -0.00023 -0.00024 1.83687 R78 2.68429 -0.00037 -0.00043 -0.00155 -0.00198 2.68231 R79 2.09130 0.00040 -0.00027 -0.00052 -0.00079 2.09051 R80 2.70671 -0.02364 0.00091 0.00470 0.00561 2.71232 R81 2.07708 -0.00039 -0.00024 -0.00064 -0.00088 2.07620 R82 2.07426 -0.00060 -0.00023 -0.00120 -0.00143 2.07283 R83 1.84065 -0.00049 0.00003 -0.00003 0.00000 1.84065 R84 2.66510 -0.00023 -0.00015 -0.00059 -0.00073 2.66436 R85 2.08056 0.00046 0.00001 0.00024 0.00025 2.08081 R86 1.85377 -0.00886 0.00083 0.00386 0.00469 1.85846 R87 1.83439 -0.00065 -0.00003 -0.00037 -0.00040 1.83399 R88 1.84247 -0.00124 0.00000 -0.00049 -0.00049 1.84198 R89 1.83126 0.00026 0.00010 0.00051 0.00061 1.83188 R90 1.83640 -0.00064 -0.00005 -0.00038 -0.00044 1.83596 A1 1.83084 -0.01087 0.00296 0.00168 0.00476 1.83560 A2 1.99762 0.00954 0.00310 0.00873 0.01175 2.00937 A3 1.91540 0.00120 -0.00044 -0.00286 -0.00331 1.91209 A4 1.92256 0.00436 -0.00381 -0.00829 -0.01213 1.91044 A5 1.92029 0.00375 -0.00087 -0.00051 -0.00143 1.91885 A6 1.87690 -0.00769 -0.00099 0.00096 -0.00003 1.87687 A7 1.97106 -0.00981 -0.00130 -0.00106 -0.00255 1.96852 A8 2.00343 0.00281 -0.00375 -0.00290 -0.00667 1.99676 A9 1.89355 -0.01495 0.00111 0.00324 0.00441 1.89796 A10 1.80791 -0.01630 -0.00072 -0.00618 -0.00693 1.80098 A11 1.91670 0.02439 0.00247 0.00126 0.00378 1.92048 A12 1.86699 0.01716 0.00257 0.00582 0.00839 1.87538 A13 2.10136 0.00238 -0.00240 -0.00534 -0.00773 2.09362 A14 1.97107 -0.01178 -0.00075 -0.00058 -0.00142 1.96965 A15 1.91983 -0.00098 -0.00121 -0.00079 -0.00199 1.91784 A16 1.88477 0.00877 0.00041 -0.00071 -0.00026 1.88451 A17 1.95625 0.00086 0.00008 -0.00076 -0.00064 1.95561 A18 1.88470 0.00735 0.00054 -0.00024 0.00029 1.88499 A19 1.84078 -0.00301 0.00113 0.00339 0.00450 1.84528 A20 2.01219 0.01743 0.00428 -0.00269 0.00155 2.01374 A21 1.90714 0.13586 0.00447 0.00853 0.01287 1.92001 A22 1.87573 -0.03029 0.00354 0.00688 0.01026 1.88599 A23 1.93424 -0.03600 -0.00492 -0.00982 -0.01469 1.91955 A24 1.93887 -0.00555 0.00289 0.00251 0.00514 1.94401 A25 1.92575 -0.07832 -0.00469 -0.00747 -0.01211 1.91363 A26 1.88160 0.01303 -0.00110 -0.00050 -0.00152 1.88008 A27 1.82426 -0.00480 -0.00011 -0.00239 -0.00241 1.82186 A28 1.95470 0.00298 0.00175 0.00313 0.00509 1.95979 A29 1.93196 0.00078 0.00071 0.00130 0.00195 1.93391 A30 1.94235 0.00074 -0.00021 -0.00020 -0.00082 1.94153 A31 1.91655 0.00249 -0.00120 -0.00036 -0.00140 1.91515 A32 1.89368 -0.00212 -0.00093 -0.00147 -0.00241 1.89127 A33 1.89765 0.02838 0.00009 0.00075 0.00075 1.89840 A34 1.89448 0.00015 0.00083 0.00097 0.00183 1.89630 A35 1.91483 -0.01724 -0.00009 -0.00108 -0.00115 1.91368 A36 1.98016 -0.01569 0.00033 0.00146 0.00180 1.98195 A37 1.84774 -0.00152 -0.00014 -0.00102 -0.00113 1.84661 A38 1.92808 0.00574 -0.00104 -0.00118 -0.00223 1.92585 A39 1.87866 0.00053 -0.00013 -0.00065 -0.00078 1.87788 A40 1.89388 -0.02215 0.00026 -0.00092 -0.00065 1.89322 A41 1.98438 0.00456 0.00118 0.00200 0.00318 1.98755 A42 1.82861 0.02161 0.00068 0.00229 0.00297 1.83158 A43 1.87668 0.03527 0.00051 0.00206 0.00253 1.87920 A44 1.94599 -0.01171 -0.00156 -0.00416 -0.00569 1.94030 A45 1.93511 -0.02936 -0.00112 -0.00150 -0.00262 1.93248 A46 2.07195 0.05030 -0.00422 0.01081 0.00659 2.07854 A47 2.05073 0.00138 -0.00041 0.00034 -0.00058 2.05015 A48 1.92903 -0.00101 -0.00002 -0.00019 -0.00078 1.92826 A49 1.94471 -0.00111 0.00157 0.00064 0.00233 1.94704 A50 1.87797 -0.00040 -0.00045 -0.00188 -0.00214 1.87583 A51 1.91216 0.00204 0.00011 0.00283 0.00318 1.91534 A52 1.88580 0.00056 -0.00033 -0.00104 -0.00127 1.88453 A53 1.91293 -0.00007 -0.00096 -0.00051 -0.00157 1.91136 A54 1.87979 0.00018 -0.00042 -0.00039 -0.00081 1.87898 A55 2.06797 -0.07190 0.00126 -0.00890 -0.00764 2.06033 A56 1.93139 0.05286 0.00484 0.00718 0.01204 1.94343 A57 1.89970 -0.02051 -0.00320 0.00217 -0.00101 1.89869 A58 1.95483 -0.00722 0.00116 -0.00025 0.00088 1.95571 A59 1.90273 -0.03246 -0.00170 -0.00099 -0.00276 1.89997 A60 1.82915 0.02329 -0.00085 -0.00226 -0.00314 1.82601 A61 1.94499 -0.01426 -0.00007 -0.00590 -0.00598 1.93901 A62 1.96000 0.00081 -0.00077 -0.00007 -0.00128 1.95872 A63 1.96625 -0.00466 -0.00042 -0.00506 -0.00528 1.96098 A64 1.82452 0.00079 -0.00038 -0.00130 -0.00159 1.82294 A65 1.96195 0.00438 0.00124 0.00615 0.00757 1.96953 A66 1.86961 -0.00114 -0.00054 -0.00277 -0.00325 1.86636 A67 1.87101 -0.00036 0.00081 0.00270 0.00341 1.87442 A68 1.91357 0.00106 -0.00036 0.00152 0.00074 1.91431 A69 1.88181 -0.00076 0.00213 0.00408 0.00649 1.88830 A70 1.89357 -0.00055 -0.00124 -0.00340 -0.00467 1.88889 A71 1.95506 0.00062 0.00080 0.00089 0.00172 1.95678 A72 1.89879 -0.00134 -0.00067 -0.00260 -0.00313 1.89566 A73 1.92013 0.00097 -0.00070 -0.00058 -0.00134 1.91879 A74 1.83899 -0.00072 -0.00068 -0.00106 -0.00174 1.83725 A75 1.84490 0.02017 -0.00221 0.00818 0.00601 1.85091 A76 1.93506 -0.01615 0.00149 -0.00778 -0.00632 1.92874 A77 1.92072 0.00208 0.00049 -0.00092 -0.00045 1.92027 A78 1.94224 -0.00432 0.00028 0.00601 0.00628 1.94851 A79 1.90302 -0.00950 -0.00069 -0.00551 -0.00621 1.89681 A80 1.91664 0.00797 0.00054 0.00020 0.00076 1.91739 A81 1.97102 0.00100 -0.00002 -0.00074 -0.00083 1.97019 A82 1.88263 0.02774 0.00068 0.01195 0.01257 1.89520 A83 1.92516 -0.01841 0.00034 0.00280 0.00309 1.92824 A84 1.87278 0.00062 0.00047 -0.00434 -0.00383 1.86895 A85 1.95237 -0.00537 0.00081 0.00161 0.00234 1.95471 A86 1.90908 -0.00963 -0.00083 -0.00739 -0.00820 1.90088 A87 1.91975 0.00559 -0.00145 -0.00467 -0.00612 1.91363 A88 1.88954 -0.00228 -0.00145 -0.00279 -0.00456 1.88498 A89 1.94888 0.00104 -0.00023 0.00041 0.00044 1.94933 A90 1.95183 -0.00001 0.00017 -0.00096 -0.00085 1.95097 A91 1.86975 0.00032 0.00167 0.00275 0.00451 1.87426 A92 1.90086 0.00075 0.00019 0.00027 0.00055 1.90142 A93 1.90063 0.00018 -0.00028 0.00047 0.00012 1.90075 A94 1.90167 -0.00864 -0.00058 -0.00557 -0.00615 1.89552 A95 1.92010 0.00113 0.00020 -0.00086 -0.00067 1.91943 A96 1.90000 0.00176 0.00012 0.00120 0.00132 1.90132 A97 1.94769 0.00268 -0.00006 -0.00081 -0.00089 1.94681 A98 1.91941 0.00395 0.00002 0.00487 0.00490 1.92431 A99 1.87440 -0.00066 0.00031 0.00138 0.00169 1.87608 A100 1.84477 0.00004 -0.00058 -0.00144 -0.00202 1.84275 A101 1.92717 0.01045 -0.00032 0.00050 0.00011 1.92728 A102 2.01267 -0.05616 -0.00294 -0.00412 -0.00705 2.00562 A103 1.87873 0.01646 0.00111 0.00315 0.00427 1.88301 A104 1.86076 0.01519 0.00045 -0.00514 -0.00472 1.85604 A105 1.90573 -0.00891 0.00003 0.00043 0.00047 1.90620 A106 1.87647 0.02424 0.00181 0.00546 0.00729 1.88375 A107 1.93387 0.00090 0.00023 0.00263 0.00284 1.93670 A108 1.94969 0.00189 0.00043 -0.00049 -0.00006 1.94962 A109 1.89882 -0.00192 -0.00040 -0.00276 -0.00314 1.89568 A110 1.94646 -0.00082 -0.00073 0.00063 -0.00008 1.94638 A111 1.89531 -0.00027 -0.00019 -0.00118 -0.00137 1.89394 A112 1.83585 0.00006 0.00066 0.00090 0.00155 1.83740 A113 1.90696 0.00143 -0.00105 -0.00584 -0.00701 1.89995 A114 1.85720 0.04195 0.00265 0.00106 0.00375 1.86096 A115 1.92545 -0.01028 -0.00063 0.00061 0.00001 1.92546 A116 1.97776 -0.06543 -0.00147 0.00476 0.00338 1.98114 A117 1.90032 0.01162 0.00037 0.00211 0.00246 1.90278 A118 1.89586 0.02119 0.00015 -0.00275 -0.00263 1.89324 A119 1.94462 -0.00851 -0.00171 -0.00654 -0.00831 1.93631 A120 1.94190 0.00551 0.00015 -0.00179 -0.00163 1.94027 A121 1.90686 0.00048 0.00042 0.00210 0.00254 1.90940 A122 1.94721 -0.00461 -0.00009 0.00050 0.00041 1.94761 A123 1.89521 0.00980 0.00182 0.00573 0.00757 1.90278 A124 1.82327 -0.00186 -0.00042 0.00083 0.00038 1.82365 A125 1.84624 -0.00061 -0.00020 -0.00074 -0.00094 1.84530 A126 1.89541 0.00070 -0.00008 -0.00053 -0.00060 1.89481 A127 1.90985 -0.00090 -0.00142 -0.00377 -0.00519 1.90466 A128 2.00550 -0.00603 0.00069 0.00420 0.00488 2.01038 A129 1.93303 -0.07793 -0.00184 -0.00084 -0.00268 1.93035 A130 1.86547 0.01952 -0.00096 -0.00547 -0.00642 1.85905 A131 1.90601 0.01757 0.00140 0.00254 0.00394 1.90995 A132 1.93453 0.02746 0.00162 0.00361 0.00522 1.93975 A133 1.94711 0.02229 -0.00014 0.00309 0.00295 1.95007 A134 1.87492 -0.00677 -0.00006 -0.00335 -0.00341 1.87151 A135 1.92433 0.00220 0.00024 -0.00151 -0.00130 1.92304 A136 1.89193 -0.00196 0.00047 0.00019 0.00068 1.89261 A137 1.89090 -0.00007 0.00007 0.00107 0.00114 1.89204 A138 1.97530 0.00166 0.00015 0.00111 0.00126 1.97657 A139 1.84837 -0.00261 -0.00020 -0.00024 -0.00043 1.84794 A140 1.93142 0.00079 -0.00076 -0.00063 -0.00140 1.93003 A141 1.87697 0.00039 0.00011 -0.00037 -0.00026 1.87671 A142 1.89626 0.01186 0.00087 -0.00636 -0.00564 1.89062 A143 1.91987 0.00001 0.00324 0.01154 0.01485 1.93472 A144 1.89846 -0.00617 -0.00090 -0.00198 -0.00285 1.89561 A145 1.94398 -0.00491 -0.00183 -0.00423 -0.00600 1.93798 A146 1.89381 -0.00305 0.00070 0.00403 0.00476 1.89857 A147 1.91071 0.00219 -0.00208 -0.00308 -0.00520 1.90552 A148 1.88587 0.04405 0.00394 -0.00004 0.00389 1.88976 A149 1.91371 -0.00979 0.00084 0.00546 0.00627 1.91999 A150 1.90244 -0.01100 0.00048 0.00136 0.00184 1.90428 A151 1.93433 -0.00937 -0.00108 0.00244 0.00131 1.93564 A152 1.92431 -0.01837 -0.00398 -0.01215 -0.01614 1.90818 A153 1.90289 0.00445 -0.00012 0.00296 0.00280 1.90569 A154 1.86836 0.00076 -0.00042 -0.00078 -0.00120 1.86716 A155 1.93236 -0.00942 -0.00042 -0.00217 -0.00259 1.92977 A156 1.97334 0.00416 0.00053 0.00200 0.00253 1.97587 A157 1.82159 0.00155 0.00058 0.00076 0.00134 1.82293 A158 1.89185 0.00425 0.00051 0.00129 0.00180 1.89365 A159 1.91893 -0.00000 -0.00023 -0.00030 -0.00053 1.91840 A160 1.92515 -0.00082 -0.00103 -0.00170 -0.00272 1.92242 A161 1.86540 0.00917 0.00105 -0.00831 -0.00726 1.85814 A162 1.88211 0.00046 -0.00024 -0.00059 -0.00083 1.88128 A163 1.86092 0.00024 -0.00182 -0.00372 -0.00554 1.85538 A164 1.89525 0.00373 0.00115 -0.00061 0.00054 1.89580 A165 1.86330 -0.00029 -0.00031 -0.00100 -0.00131 1.86200 D1 -2.73115 -0.00817 0.00833 0.02434 0.03266 -2.69850 D2 1.48475 0.01872 0.01307 0.03543 0.04846 1.53322 D3 -0.60211 0.00576 0.01140 0.02754 0.03891 -0.56320 D4 -0.62204 -0.00470 0.00741 0.02027 0.02773 -0.59431 D5 -2.68932 0.02220 0.01215 0.03136 0.04353 -2.64578 D6 1.50700 0.00924 0.01048 0.02347 0.03398 1.54098 D7 1.48972 -0.00719 0.00795 0.02543 0.03336 1.52308 D8 -0.57756 0.01971 0.01268 0.03651 0.04917 -0.52839 D9 -2.66443 0.00675 0.01102 0.02862 0.03962 -2.62481 D10 -2.92760 0.00839 -0.00212 0.03085 0.02868 -2.89891 D11 1.19764 0.00115 -0.00556 0.02397 0.01848 1.21612 D12 -0.86860 0.00562 -0.00143 0.02817 0.02672 -0.84188 D13 0.65171 0.01120 -0.00099 -0.02231 -0.02334 0.62836 D14 2.85162 0.00264 -0.00242 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1.11514 -0.00753 -0.00223 -0.02787 -0.03010 1.08505 D213 -0.97748 -0.00642 -0.00108 -0.02982 -0.03092 -1.00840 D214 1.13550 0.00189 -0.00140 -0.03107 -0.03250 1.10300 D215 -0.99662 0.00033 -0.00172 -0.02900 -0.03074 -1.02735 D216 -3.08924 0.00145 -0.00057 -0.03095 -0.03156 -3.12081 D217 1.28038 0.01804 0.01834 0.08872 0.10710 1.38749 D218 -0.82964 0.00832 0.01677 0.08253 0.09932 -0.73032 D219 -2.91147 0.01535 0.01613 0.07486 0.09101 -2.82045 D220 -2.90680 0.00924 0.01794 0.08501 0.10293 -2.80386 D221 1.26636 -0.00048 0.01637 0.07882 0.09516 1.36152 D222 -0.81546 0.00656 0.01573 0.07115 0.08684 -0.72862 D223 -0.79252 -0.00382 0.01756 0.08885 0.10641 -0.68611 D224 -2.90255 -0.01354 0.01599 0.08267 0.09864 -2.80391 D225 1.29881 -0.00650 0.01534 0.07499 0.09032 1.38914 D226 0.94655 -0.00279 0.00096 0.01526 0.01616 0.96271 D227 3.06394 0.00198 0.00442 0.02275 0.02713 3.09107 D228 -1.11484 -0.00034 0.00116 0.01893 0.02006 -1.09478 D229 3.12862 -0.00548 -0.00021 0.00833 0.00809 3.13672 D230 -1.03717 -0.00071 0.00325 0.01581 0.01906 -1.01811 D231 1.06723 -0.00303 -0.00001 0.01200 0.01200 1.07923 D232 -1.15439 -0.00450 0.00030 0.01297 0.01327 -1.14112 D233 0.96301 0.00027 0.00376 0.02046 0.02424 0.98724 D234 3.06741 -0.00205 0.00050 0.01664 0.01717 3.08458 D235 1.07783 -0.00374 -0.00032 -0.00206 -0.00240 1.07542 D236 -1.10576 0.00673 0.00187 0.00751 0.00940 -1.09637 D237 3.13320 -0.00151 0.00000 0.00001 0.00001 3.13321 D238 -1.05905 -0.00489 0.00021 -0.00384 -0.00363 -1.06268 D239 1.06766 -0.00336 0.00094 -0.00234 -0.00140 1.06626 D240 -3.12299 -0.00112 0.00035 -0.00284 -0.00248 -3.12547 D241 3.04616 0.00458 -0.01403 -0.05960 -0.07364 2.97252 D242 0.97860 0.01251 -0.01270 -0.05455 -0.06724 0.91136 D243 -1.10997 -0.01216 -0.01362 -0.05480 -0.06843 -1.17841 D244 0.97752 0.00190 -0.00117 0.00551 0.00433 0.98185 D245 -1.19634 -0.00000 -0.00191 0.00355 0.00163 -1.19471 D246 2.98122 -0.00163 -0.00084 0.00501 0.00416 2.98538 D247 3.09983 0.00213 -0.00028 0.00544 0.00515 3.10497 D248 0.92597 0.00023 -0.00102 0.00347 0.00245 0.92841 D249 -1.17966 -0.00140 0.00005 0.00493 0.00498 -1.17468 D250 -1.06443 0.00233 -0.00127 0.00516 0.00388 -1.06055 D251 3.04490 0.00042 -0.00201 0.00319 0.00118 3.04608 D252 0.93928 -0.00120 -0.00094 0.00465 0.00371 0.94299 D253 2.99539 0.00101 -0.00487 -0.01140 -0.01628 2.97911 D254 0.85497 -0.00149 -0.00562 -0.01036 -0.01597 0.83901 D255 -1.21650 0.00018 -0.00494 -0.01035 -0.01529 -1.23179 D256 2.46333 0.00594 -0.01414 -0.01385 -0.02805 2.43528 D257 0.35976 -0.00576 -0.01621 -0.01082 -0.02693 0.33282 D258 -1.73468 -0.00028 -0.01454 -0.01113 -0.02570 -1.76038 D259 -2.97724 -0.00202 0.00877 0.01110 0.01987 -2.95737 D260 -0.88010 0.00811 0.01163 0.01923 0.03085 -0.84926 D261 1.22844 -0.00464 0.00809 0.01649 0.02460 1.25304 D262 0.98261 0.00325 0.00054 -0.00009 0.00044 0.98305 D263 3.13192 -0.00291 0.00073 -0.00058 0.00015 3.13206 D264 -1.04951 -0.00076 0.00015 -0.00117 -0.00102 -1.05053 Item Value Threshold Converged? Maximum Force 0.135862 0.002500 NO RMS Force 0.017411 0.001667 NO Maximum Displacement 0.889207 0.010000 NO RMS Displacement 0.166378 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041867 0.681822 1.693899 2 6 0 -0.750476 -0.645827 1.554382 3 8 0 0.819842 0.780984 0.497629 4 6 0 -0.830211 1.956671 1.850908 5 8 0 -1.966816 -0.650235 2.317007 6 6 0 -0.008179 -1.884414 2.072249 7 6 0 1.858449 1.699465 0.420088 8 6 0 -2.091312 1.713853 2.672304 9 8 0 -0.040680 3.023486 2.382396 10 6 0 -2.806219 0.469255 2.124304 11 8 0 1.210137 -2.045755 1.373121 12 8 0 2.928312 0.975111 -0.193662 13 6 0 1.471641 2.965794 -0.423210 14 8 0 -2.886127 2.883701 2.637512 15 8 0 -3.124021 0.718236 0.774297 16 6 0 1.499913 -3.281918 0.789206 17 6 0 4.159762 1.672848 -0.409443 18 6 0 2.597035 3.329305 -1.387429 19 8 0 0.267142 2.762714 -1.146740 20 6 0 -3.935825 -0.241128 0.084977 21 8 0 1.251934 -3.264371 -0.605011 22 6 0 2.984424 -3.605650 1.026026 23 6 0 3.938609 3.174403 -0.690094 24 6 0 5.173783 1.420744 0.705680 25 8 0 2.380258 4.658886 -1.841558 26 6 0 -3.614650 -0.072586 -1.414990 27 6 0 -5.425977 0.004639 0.377194 28 6 0 1.959042 -2.208717 -1.287109 29 6 0 3.830811 -2.550337 0.320644 30 8 0 3.262245 -3.668390 2.410913 31 8 0 4.939039 3.701375 -1.566109 32 8 0 5.697171 0.111832 0.553740 33 8 0 -4.527247 -0.850460 -2.215453 34 6 0 -2.210136 -0.504285 -1.823753 35 6 0 -6.312528 -0.801112 -0.578998 36 8 0 -5.747755 -0.264414 1.741626 37 6 0 3.472313 -2.465346 -1.167640 38 6 0 1.457661 -2.204570 -2.717039 39 8 0 5.234932 -2.796433 0.513671 40 6 0 -5.889745 -0.546899 -2.035866 41 8 0 -1.942148 -1.818385 -1.372700 42 8 0 -7.663484 -0.468840 -0.323593 43 8 0 4.211248 -1.438899 -1.811947 44 8 0 0.192784 -1.526943 -2.748520 45 8 0 -6.210866 0.784948 -2.368943 46 1 0 0.706752 0.624190 2.571013 47 1 0 -0.971301 -0.814339 0.494612 48 1 0 -1.133720 2.281201 0.855731 49 1 0 -0.663822 -2.754134 1.939494 50 1 0 0.194099 -1.778840 3.147966 51 1 0 2.162386 2.031177 1.423805 52 1 0 -1.814572 1.467798 3.714724 53 1 0 -0.014858 2.917013 3.347652 54 1 0 -3.710047 0.246801 2.700328 55 1 0 1.342228 3.802080 0.277654 56 1 0 -3.755837 2.659988 3.006868 57 1 0 0.856095 -4.079753 1.174528 58 1 0 4.565599 1.233448 -1.326378 59 1 0 2.560535 2.631878 -2.237477 60 1 0 0.147977 3.569405 -1.677468 61 1 0 -3.658742 -1.256709 0.391456 62 1 0 3.179794 -4.589055 0.563310 63 1 0 3.929434 3.767076 0.238976 64 1 0 4.693752 1.552639 1.687242 65 1 0 5.984620 2.168472 0.629133 66 1 0 3.199707 4.915702 -2.298999 67 1 0 -3.728475 0.990309 -1.667006 68 1 0 -5.638766 1.067667 0.235269 69 1 0 1.724652 -1.240024 -0.834554 70 1 0 3.657795 -1.577330 0.784424 71 1 0 4.202923 -3.438549 2.501778 72 1 0 5.728507 3.908575 -1.043659 73 1 0 6.253431 -0.098438 1.318624 74 1 0 -2.172135 -0.446073 -2.924176 75 1 0 -1.478878 0.216058 -1.434586 76 1 0 -6.135606 -1.877021 -0.396017 77 1 0 -5.706144 -1.227316 1.867828 78 1 0 3.704727 -3.435412 -1.645914 79 1 0 1.359319 -3.235515 -3.083886 80 1 0 2.174702 -1.664473 -3.347374 81 1 0 5.428583 -3.664972 0.117595 82 1 0 -6.417013 -1.243201 -2.706396 83 1 0 -1.098415 -2.092188 -1.797351 84 1 0 -8.204143 -0.865575 -1.025141 85 1 0 4.973900 -1.247834 -1.235784 86 1 0 -0.210805 -1.665098 -3.619003 87 1 0 -5.925751 0.919143 -3.287971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1032363 0.0481436 0.0425178 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6997.6018726976 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.30182996 A.U. after 15 cycles Convg = 0.3078D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.087819232 RMS 0.008733103 Step number 20 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.57D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00094 0.00237 0.00244 0.00387 0.00445 Eigenvalues --- 0.00480 0.00489 0.00525 0.00534 0.00632 Eigenvalues --- 0.00664 0.00859 0.00962 0.01141 0.01219 Eigenvalues --- 0.01274 0.01313 0.01316 0.01326 0.01331 Eigenvalues --- 0.01333 0.01335 0.01341 0.01345 0.01356 Eigenvalues --- 0.01377 0.01388 0.01408 0.01472 0.01527 Eigenvalues --- 0.01708 0.02302 0.02398 0.02534 0.02637 Eigenvalues --- 0.02864 0.02954 0.02983 0.03054 0.03323 Eigenvalues --- 0.03408 0.03604 0.03827 0.04067 0.04166 Eigenvalues --- 0.04227 0.04304 0.04387 0.04480 0.04571 Eigenvalues --- 0.04604 0.04643 0.04731 0.04757 0.04780 Eigenvalues --- 0.04791 0.04890 0.04896 0.04938 0.05044 Eigenvalues --- 0.05084 0.05138 0.05163 0.05230 0.05257 Eigenvalues --- 0.05321 0.05399 0.05501 0.05541 0.05670 Eigenvalues --- 0.05745 0.05836 0.05861 0.05876 0.05975 Eigenvalues --- 0.06008 0.06070 0.06232 0.06293 0.06430 Eigenvalues --- 0.06494 0.06500 0.06602 0.06668 0.06847 Eigenvalues --- 0.06880 0.06941 0.06979 0.07107 0.07225 Eigenvalues --- 0.07282 0.07348 0.07455 0.07640 0.07907 Eigenvalues --- 0.08066 0.08324 0.08530 0.08727 0.08996 Eigenvalues --- 0.09272 0.09339 0.10190 0.10320 0.10638 Eigenvalues --- 0.10668 0.11003 0.11137 0.11193 0.11279 Eigenvalues --- 0.11506 0.12006 0.12250 0.12690 0.13659 Eigenvalues --- 0.13665 0.13805 0.13927 0.14399 0.15083 Eigenvalues --- 0.15364 0.15654 0.15924 0.15944 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16021 0.16032 0.16091 0.16128 0.16301 Eigenvalues --- 0.16334 0.16566 0.16749 0.16927 0.17230 Eigenvalues --- 0.17333 0.17785 0.18155 0.18336 0.18574 Eigenvalues --- 0.18801 0.19227 0.19341 0.19798 0.19824 Eigenvalues --- 0.20013 0.20029 0.20623 0.20981 0.21337 Eigenvalues --- 0.21686 0.22815 0.22874 0.24357 0.25003 Eigenvalues --- 0.25433 0.25521 0.25861 0.26006 0.26425 Eigenvalues --- 0.26577 0.26810 0.26820 0.26869 0.26975 Eigenvalues --- 0.27008 0.27254 0.27322 0.27435 0.27579 Eigenvalues --- 0.27666 0.27966 0.28301 0.30818 0.31793 Eigenvalues --- 0.34152 0.34199 0.34215 0.34239 0.34286 Eigenvalues --- 0.34288 0.34303 0.34314 0.34316 0.34335 Eigenvalues --- 0.34341 0.34383 0.34398 0.34406 0.34409 Eigenvalues --- 0.34424 0.34484 0.34507 0.34534 0.34553 Eigenvalues --- 0.34582 0.34595 0.34624 0.34655 0.34683 Eigenvalues --- 0.34751 0.34888 0.35463 0.36501 0.36958 Eigenvalues --- 0.37559 0.37748 0.37792 0.37975 0.38047 Eigenvalues --- 0.38439 0.38829 0.38930 0.39014 0.39220 Eigenvalues --- 0.39565 0.40931 0.41038 0.41183 0.41310 Eigenvalues --- 0.41383 0.41412 0.41426 0.41465 0.41507 Eigenvalues --- 0.41524 0.41695 0.42008 0.42262 0.42477 Eigenvalues --- 0.46691 0.50775 0.51075 0.51127 0.51216 Eigenvalues --- 0.51219 0.51259 0.51300 0.51330 0.51349 Eigenvalues --- 0.51359 0.51373 0.51395 0.51472 0.52489 Eigenvalues --- 0.56543 0.68709 0.85611 2.18234 20.53581 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.794 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.98436 0.01564 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 20 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.21444065 RMS(Int)= 0.00640031 Iteration 2 RMS(Cart)= 0.02228393 RMS(Int)= 0.00010618 Iteration 3 RMS(Cart)= 0.00016534 RMS(Int)= 0.00009126 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93360 -0.00365 -0.00005 0.00060 0.00049 2.93409 R2 2.70313 -0.00145 0.00002 -0.00575 -0.00573 2.69740 R3 2.93390 0.00280 0.00001 0.00000 -0.00004 2.93386 R4 2.08275 0.00060 0.00001 0.00108 0.00108 2.08383 R5 2.71299 0.01601 -0.00001 -0.00113 -0.00114 2.71185 R6 2.89892 0.00659 -0.00005 0.00129 0.00124 2.90016 R7 2.07033 -0.00228 -0.00002 -0.00011 -0.00012 2.07020 R8 2.62415 -0.00061 0.00003 -0.00190 -0.00187 2.62228 R9 2.88084 0.00197 0.00002 -0.00335 -0.00331 2.87754 R10 2.70167 0.00116 0.00000 0.00189 0.00189 2.70356 R11 2.05955 0.00050 -0.00001 0.00123 0.00123 2.06078 R12 2.66913 0.00638 -0.00000 -0.00267 -0.00262 2.66651 R13 2.67188 0.02115 -0.00001 0.00259 0.00258 2.67446 R14 2.07346 -0.00021 -0.00000 -0.00003 -0.00003 2.07342 R15 2.07804 -0.00025 0.00001 -0.00105 -0.00104 2.07700 R16 2.70303 -0.00163 0.00003 -0.00665 -0.00646 2.69657 R17 2.96655 -0.00379 -0.00000 -0.00945 -0.00944 2.95711 R18 2.07858 0.00022 0.00000 0.00089 0.00089 2.07947 R19 2.90331 0.00060 0.00001 -0.00559 -0.00552 2.89779 R20 2.67347 0.00077 0.00001 0.00116 0.00116 2.67463 R21 2.09049 0.00027 -0.00000 0.00053 0.00053 2.09102 R22 1.83578 -0.00062 0.00000 -0.00133 -0.00133 1.83445 R23 2.66278 -0.00800 0.00003 -0.00437 -0.00434 2.65844 R24 2.06853 -0.00038 0.00000 -0.00057 -0.00057 2.06796 R25 2.64090 0.01087 0.00003 0.00033 0.00035 2.64126 R26 2.70559 -0.00155 0.00002 -0.00485 -0.00484 2.70075 R27 2.88353 -0.00047 -0.00003 0.00232 0.00220 2.88573 R28 2.68285 0.00068 0.00001 0.00018 0.00019 2.68304 R29 2.07641 0.00030 -0.00000 0.00094 0.00094 2.07734 R30 1.83495 -0.00047 0.00000 -0.00147 -0.00146 1.83349 R31 2.70869 0.00031 0.00000 0.00069 0.00069 2.70938 R32 2.67624 0.01844 -0.00002 -0.00095 -0.00094 2.67531 R33 2.90592 0.00509 -0.00003 -0.00025 -0.00028 2.90563 R34 2.06967 0.00053 -0.00000 0.00129 0.00128 2.07096 R35 2.91676 -0.00117 -0.00001 -0.00512 -0.00524 2.91152 R36 2.88782 -0.00332 0.00003 -0.00577 -0.00575 2.88207 R37 2.06884 0.00007 -0.00001 0.00256 0.00254 2.07138 R38 2.87219 -0.00022 -0.00003 0.00280 0.00282 2.87501 R39 2.68648 -0.00048 0.00000 -0.00141 -0.00140 2.68507 R40 2.07897 0.00046 0.00001 0.00057 0.00058 2.07955 R41 1.83860 -0.00110 0.00000 -0.00241 -0.00241 1.83619 R42 2.91622 -0.01556 0.00002 -0.00689 -0.00687 2.90935 R43 2.90695 0.00197 0.00000 0.00183 0.00183 2.90879 R44 2.07191 0.00064 -0.00000 0.00177 0.00177 2.07368 R45 2.72518 0.01917 -0.00004 -0.00014 -0.00018 2.72500 R46 2.88307 -0.00733 -0.00001 0.00108 0.00108 2.88414 R47 2.67183 0.00080 0.00002 0.00012 0.00014 2.67197 R48 2.08673 0.00065 -0.00000 0.00156 0.00156 2.08828 R49 2.70301 0.00096 0.00000 0.00227 0.00228 2.70529 R50 2.08257 0.00018 0.00000 0.00033 0.00033 2.08291 R51 2.67933 0.00165 0.00002 0.00283 0.00285 2.68218 R52 2.07981 0.00033 -0.00000 0.00068 0.00068 2.08048 R53 2.08933 -0.00022 -0.00000 -0.00012 -0.00012 2.08921 R54 1.83868 -0.00054 0.00000 -0.00153 -0.00153 1.83715 R55 2.72453 -0.00042 -0.00001 -0.00052 -0.00054 2.72399 R56 2.88213 -0.01909 0.00002 -0.00624 -0.00622 2.87591 R57 2.07544 0.00009 -0.00000 0.00028 0.00028 2.07573 R58 2.89659 -0.00040 -0.00000 -0.00265 -0.00265 2.89394 R59 2.69748 0.00056 -0.00000 0.00131 0.00131 2.69879 R60 2.06616 0.00010 0.00000 0.00010 0.00010 2.06627 R61 2.90927 -0.00365 -0.00002 0.00143 0.00141 2.91068 R62 2.86348 0.00496 -0.00001 -0.00401 -0.00402 2.85946 R63 2.06846 -0.00060 0.00001 -0.00173 -0.00172 2.06674 R64 2.89735 -0.00893 0.00001 -0.00108 -0.00110 2.89624 R65 2.71843 -0.00004 0.00002 -0.00062 -0.00060 2.71783 R66 2.06298 0.00001 -0.00002 0.00099 0.00098 2.06395 R67 1.83796 -0.00040 0.00000 -0.00136 -0.00135 1.83660 R68 1.83132 -0.00065 0.00000 -0.00153 -0.00153 1.82979 R69 1.83088 -0.00074 0.00001 -0.00197 -0.00196 1.82892 R70 2.65962 -0.00245 0.00001 -0.00377 -0.00377 2.65585 R71 2.67390 -0.00201 0.00003 0.00575 0.00577 2.67967 R72 2.08364 -0.00024 -0.00001 0.00052 0.00051 2.08416 R73 2.07447 0.00023 -0.00000 0.00096 0.00096 2.07543 R74 2.90664 0.00012 0.00001 -0.00246 -0.00245 2.90419 R75 2.67296 0.00083 0.00001 0.00136 0.00137 2.67433 R76 2.08929 0.00022 -0.00000 0.00058 0.00058 2.08987 R77 1.83687 -0.00027 0.00000 -0.00109 -0.00109 1.83578 R78 2.68231 0.00013 0.00002 -0.00161 -0.00160 2.68071 R79 2.09051 0.00073 0.00001 0.00182 0.00182 2.09233 R80 2.71232 -0.01135 -0.00004 0.00900 0.00895 2.72128 R81 2.07620 -0.00006 0.00001 0.00007 0.00008 2.07628 R82 2.07283 0.00003 0.00001 -0.00064 -0.00063 2.07220 R83 1.84065 -0.00047 -0.00000 -0.00100 -0.00100 1.83965 R84 2.66436 -0.00013 0.00001 -0.00106 -0.00106 2.66331 R85 2.08081 0.00037 -0.00000 0.00098 0.00098 2.08179 R86 1.85846 -0.00794 -0.00004 0.00051 0.00048 1.85894 R87 1.83399 -0.00044 0.00000 -0.00141 -0.00141 1.83258 R88 1.84198 -0.00018 0.00000 -0.00230 -0.00229 1.83969 R89 1.83188 0.00105 -0.00000 0.00071 0.00071 1.83258 R90 1.83596 -0.00038 0.00000 -0.00127 -0.00127 1.83469 A1 1.83560 -0.00526 -0.00004 -0.01080 -0.01072 1.82488 A2 2.00937 0.00330 -0.00009 0.00940 0.00902 2.01839 A3 1.91209 0.00211 0.00003 0.00231 0.00235 1.91444 A4 1.91044 0.00254 0.00009 -0.00272 -0.00250 1.90793 A5 1.91885 0.00330 0.00001 -0.00027 -0.00030 1.91856 A6 1.87687 -0.00565 0.00000 0.00166 0.00169 1.87855 A7 1.96852 -0.00403 0.00002 0.00558 0.00535 1.97387 A8 1.99676 0.00945 0.00005 -0.00154 -0.00145 1.99531 A9 1.89796 -0.00978 -0.00003 -0.00452 -0.00455 1.89341 A10 1.80098 -0.01634 0.00005 -0.01788 -0.01771 1.78327 A11 1.92048 0.01189 -0.00003 0.00323 0.00330 1.92379 A12 1.87538 0.01014 -0.00006 0.01568 0.01560 1.89098 A13 2.09362 0.00325 0.00006 -0.01019 -0.01014 2.08349 A14 1.96965 -0.00530 0.00001 0.00190 0.00173 1.97138 A15 1.91784 -0.00122 0.00002 0.00226 0.00235 1.92019 A16 1.88451 0.00471 0.00000 -0.00403 -0.00398 1.88052 A17 1.95561 0.00030 0.00000 -0.00145 -0.00138 1.95424 A18 1.88499 0.00376 -0.00000 0.00002 0.00006 1.88505 A19 1.84528 -0.00168 -0.00003 0.00104 0.00098 1.84626 A20 2.01374 0.01126 -0.00001 0.00416 0.00397 2.01771 A21 1.92001 0.08782 -0.00010 0.01326 0.01308 1.93309 A22 1.88599 -0.01929 -0.00008 0.00869 0.00853 1.89452 A23 1.91955 -0.02423 0.00011 -0.01671 -0.01656 1.90299 A24 1.94401 -0.01190 -0.00004 0.00313 0.00293 1.94694 A25 1.91363 -0.04295 0.00009 -0.01364 -0.01352 1.90011 A26 1.88008 0.00870 0.00001 0.00502 0.00508 1.88516 A27 1.82186 -0.00028 0.00002 -0.00412 -0.00398 1.81787 A28 1.95979 -0.00155 -0.00004 -0.00344 -0.00324 1.95655 A29 1.93391 0.00138 -0.00001 0.00096 0.00088 1.93479 A30 1.94153 -0.00038 0.00001 0.00340 0.00291 1.94444 A31 1.91515 0.00242 0.00001 0.00450 0.00469 1.91984 A32 1.89127 -0.00140 0.00002 -0.00108 -0.00106 1.89021 A33 1.89840 0.01118 -0.00001 0.00319 0.00311 1.90151 A34 1.89630 0.00138 -0.00001 -0.00619 -0.00617 1.89013 A35 1.91368 -0.00844 0.00001 -0.00151 -0.00148 1.91220 A36 1.98195 -0.00748 -0.00001 0.00378 0.00381 1.98577 A37 1.84661 0.00053 0.00001 -0.00308 -0.00306 1.84355 A38 1.92585 0.00264 0.00002 0.00384 0.00384 1.92969 A39 1.87788 0.00078 0.00001 0.00219 0.00219 1.88007 A40 1.89322 -0.00912 0.00000 -0.00089 -0.00090 1.89232 A41 1.98755 0.00660 -0.00002 0.01128 0.01126 1.99882 A42 1.83158 0.00700 -0.00002 -0.00310 -0.00311 1.82847 A43 1.87920 0.00880 -0.00002 -0.00271 -0.00277 1.87643 A44 1.94030 -0.00106 0.00004 -0.00088 -0.00082 1.93948 A45 1.93248 -0.01256 0.00002 -0.00363 -0.00362 1.92887 A46 2.07854 0.01387 -0.00005 0.01387 0.01382 2.09236 A47 2.05015 0.00048 0.00000 0.00004 -0.00051 2.04964 A48 1.92826 0.00028 0.00001 0.00302 0.00234 1.93060 A49 1.94704 -0.00231 -0.00002 -0.00868 -0.00857 1.93847 A50 1.87583 -0.00040 0.00002 -0.00685 -0.00659 1.86924 A51 1.91534 0.00194 -0.00002 0.00969 0.00998 1.92532 A52 1.88453 -0.00006 0.00001 -0.00005 0.00007 1.88460 A53 1.91136 0.00057 0.00001 0.00278 0.00260 1.91396 A54 1.87898 0.00055 0.00001 0.00116 0.00117 1.88015 A55 2.06033 -0.02860 0.00006 -0.01046 -0.01040 2.04993 A56 1.94343 0.03223 -0.00009 0.02647 0.02636 1.96979 A57 1.89869 -0.01203 0.00001 0.00462 0.00448 1.90317 A58 1.95571 -0.00595 -0.00001 -0.01650 -0.01656 1.93915 A59 1.89997 -0.01738 0.00002 -0.00294 -0.00309 1.89688 A60 1.82601 0.01113 0.00002 0.00087 0.00091 1.82692 A61 1.93901 -0.00727 0.00005 -0.01228 -0.01229 1.92672 A62 1.95872 0.00072 0.00001 0.00455 0.00405 1.96277 A63 1.96098 -0.00290 0.00004 -0.01264 -0.01238 1.94859 A64 1.82294 0.00081 0.00001 0.00582 0.00593 1.82887 A65 1.96953 0.00272 -0.00006 0.00459 0.00474 1.97426 A66 1.86636 -0.00095 0.00002 -0.00233 -0.00222 1.86414 A67 1.87442 -0.00054 -0.00003 0.00047 0.00033 1.87475 A68 1.91431 0.00059 -0.00001 0.00543 0.00494 1.91925 A69 1.88830 -0.00095 -0.00005 -0.00137 -0.00105 1.88725 A70 1.88889 -0.00013 0.00004 -0.00650 -0.00651 1.88238 A71 1.95678 0.00058 -0.00001 0.00068 0.00072 1.95751 A72 1.89566 -0.00099 0.00002 -0.00490 -0.00467 1.89099 A73 1.91879 0.00091 0.00001 0.00644 0.00636 1.92515 A74 1.83725 -0.00012 0.00001 -0.00062 -0.00061 1.83664 A75 1.85091 0.00387 -0.00005 0.00593 0.00588 1.85679 A76 1.92874 -0.00194 0.00005 0.00161 0.00165 1.93038 A77 1.92027 -0.00072 0.00000 -0.00174 -0.00173 1.91855 A78 1.94851 -0.00215 -0.00005 -0.00021 -0.00026 1.94825 A79 1.89681 -0.00213 0.00005 -0.00650 -0.00645 1.89036 A80 1.91739 0.00302 -0.00001 0.00085 0.00084 1.91823 A81 1.97019 0.00170 0.00001 0.00526 0.00528 1.97546 A82 1.89520 0.01458 -0.00010 0.02033 0.02020 1.91539 A83 1.92824 -0.01041 -0.00002 0.00263 0.00253 1.93078 A84 1.86895 0.00045 0.00003 -0.01260 -0.01252 1.85643 A85 1.95471 -0.00216 -0.00002 -0.00074 -0.00091 1.95380 A86 1.90088 -0.00557 0.00006 -0.01010 -0.00995 1.89093 A87 1.91363 0.00332 0.00005 -0.00011 -0.00009 1.91355 A88 1.88498 -0.00187 0.00003 -0.00380 -0.00411 1.88087 A89 1.94933 0.00075 -0.00000 -0.00261 -0.00232 1.94700 A90 1.95097 0.00003 0.00001 -0.00310 -0.00318 1.94779 A91 1.87426 -0.00008 -0.00003 0.00062 0.00066 1.87491 A92 1.90142 0.00078 -0.00000 0.00194 0.00203 1.90345 A93 1.90075 0.00038 -0.00000 0.00709 0.00702 1.90777 A94 1.89552 -0.00802 0.00005 -0.01702 -0.01703 1.87849 A95 1.91943 0.00107 0.00001 -0.00626 -0.00635 1.91308 A96 1.90132 0.00181 -0.00001 0.00818 0.00822 1.90955 A97 1.94681 0.00292 0.00001 -0.00117 -0.00133 1.94547 A98 1.92431 0.00293 -0.00004 0.01153 0.01153 1.93584 A99 1.87608 -0.00055 -0.00001 0.00531 0.00530 1.88138 A100 1.84275 0.00019 0.00002 -0.00031 -0.00030 1.84246 A101 1.92728 0.00436 -0.00000 0.00155 0.00156 1.92884 A102 2.00562 -0.02541 0.00005 -0.00665 -0.00660 1.99902 A103 1.88301 0.00756 -0.00003 -0.00251 -0.00255 1.88045 A104 1.85604 0.00969 0.00004 0.00606 0.00610 1.86213 A105 1.90620 -0.00367 -0.00000 0.00138 0.00137 1.90758 A106 1.88375 0.00795 -0.00006 0.00052 0.00043 1.88419 A107 1.93670 0.00013 -0.00002 -0.00191 -0.00193 1.93478 A108 1.94962 0.00099 0.00000 0.00417 0.00417 1.95379 A109 1.89568 -0.00047 0.00002 0.00099 0.00101 1.89669 A110 1.94638 -0.00012 0.00000 -0.00014 -0.00014 1.94624 A111 1.89394 -0.00033 0.00001 -0.00059 -0.00058 1.89335 A112 1.83740 -0.00028 -0.00001 -0.00263 -0.00264 1.83476 A113 1.89995 0.00093 0.00005 0.00825 0.00828 1.90823 A114 1.86096 0.02008 -0.00003 0.00276 0.00274 1.86370 A115 1.92546 -0.00566 -0.00000 -0.00140 -0.00139 1.92408 A116 1.98114 -0.03266 -0.00003 -0.00137 -0.00142 1.97972 A117 1.90278 0.00603 -0.00002 -0.00468 -0.00470 1.89808 A118 1.89324 0.01148 0.00002 -0.00347 -0.00347 1.88977 A119 1.93631 -0.00484 0.00006 0.00038 0.00040 1.93670 A120 1.94027 0.00176 0.00001 -0.01329 -0.01327 1.92700 A121 1.90940 0.00049 -0.00002 0.00144 0.00144 1.91085 A122 1.94761 -0.00152 -0.00000 0.00526 0.00527 1.95288 A123 1.90278 0.00528 -0.00006 0.00252 0.00244 1.90522 A124 1.82365 -0.00070 -0.00000 0.00415 0.00412 1.82777 A125 1.84530 -0.00048 0.00001 -0.00370 -0.00370 1.84160 A126 1.89481 0.00085 0.00000 0.00341 0.00341 1.89823 A127 1.90466 0.00305 0.00004 0.00769 0.00773 1.91239 A128 2.01038 -0.00279 -0.00004 -0.00197 -0.00201 2.00837 A129 1.93035 -0.02503 0.00002 0.00520 0.00523 1.93558 A130 1.85905 0.00758 0.00005 -0.00727 -0.00726 1.85178 A131 1.90995 0.00281 -0.00003 -0.00970 -0.00976 1.90019 A132 1.93975 0.00983 -0.00004 0.00620 0.00617 1.94593 A133 1.95007 0.00744 -0.00002 0.00771 0.00770 1.95777 A134 1.87151 -0.00190 0.00003 -0.00331 -0.00338 1.86813 A135 1.92304 0.00054 0.00001 0.00178 0.00179 1.92482 A136 1.89261 -0.00100 -0.00001 -0.00335 -0.00336 1.88925 A137 1.89204 0.00005 -0.00001 0.00006 0.00006 1.89210 A138 1.97657 0.00088 -0.00001 0.00188 0.00187 1.97844 A139 1.84794 -0.00098 0.00000 -0.00233 -0.00233 1.84562 A140 1.93003 0.00052 0.00001 0.00202 0.00203 1.93206 A141 1.87671 0.00046 0.00000 0.00254 0.00255 1.87926 A142 1.89062 0.00631 0.00004 -0.00024 -0.00027 1.89036 A143 1.93472 -0.00075 -0.00011 -0.00647 -0.00657 1.92815 A144 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0.00023 -0.00838 -0.00815 1.07690 D213 -1.00840 -0.00261 0.00023 -0.01138 -0.01115 -1.01955 D214 1.10300 0.00213 0.00025 0.00293 0.00318 1.10618 D215 -1.02735 -0.00034 0.00023 0.00031 0.00054 -1.02682 D216 -3.12081 0.00012 0.00024 -0.00269 -0.00247 -3.12327 D217 1.38749 0.00678 -0.00081 0.01014 0.00932 1.39681 D218 -0.73032 0.00319 -0.00075 0.00401 0.00326 -0.72706 D219 -2.82045 0.00727 -0.00069 0.00200 0.00132 -2.81913 D220 -2.80386 0.00204 -0.00078 0.02142 0.02063 -2.78323 D221 1.36152 -0.00155 -0.00072 0.01529 0.01456 1.37608 D222 -0.72862 0.00253 -0.00066 0.01329 0.01263 -0.71599 D223 -0.68611 -0.00353 -0.00081 0.01209 0.01129 -0.67482 D224 -2.80391 -0.00713 -0.00075 0.00597 0.00522 -2.79870 D225 1.38914 -0.00305 -0.00068 0.00396 0.00329 1.39242 D226 0.96271 -0.00205 -0.00012 -0.01790 -0.01801 0.94470 D227 3.09107 0.00056 -0.00021 -0.02263 -0.02283 3.06824 D228 -1.09478 0.00024 -0.00015 -0.01391 -0.01405 -1.10883 D229 3.13672 -0.00448 -0.00006 -0.03107 -0.03113 3.10559 D230 -1.01811 -0.00186 -0.00014 -0.03580 -0.03595 -1.05406 D231 1.07923 -0.00219 -0.00009 -0.02708 -0.02717 1.05206 D232 -1.14112 -0.00304 -0.00010 -0.02156 -0.02164 -1.16276 D233 0.98724 -0.00043 -0.00018 -0.02629 -0.02646 0.96079 D234 3.08458 -0.00075 -0.00013 -0.01756 -0.01768 3.06690 D235 1.07542 -0.00199 0.00002 0.02895 0.02895 1.10437 D236 -1.09637 0.00415 -0.00007 0.03446 0.03441 -1.06195 D237 3.13321 -0.00094 -0.00000 0.02642 0.02642 -3.12355 D238 -1.06268 -0.00171 0.00003 0.00192 0.00196 -1.06072 D239 1.06626 -0.00184 0.00001 -0.00096 -0.00095 1.06532 D240 -3.12547 -0.00041 0.00002 0.00217 0.00219 -3.12328 D241 2.97252 0.00647 0.00056 0.01344 0.01400 2.98652 D242 0.91136 0.00681 0.00051 0.01525 0.01576 0.92711 D243 -1.17841 -0.00246 0.00052 0.01005 0.01057 -1.16784 D244 0.98185 0.00076 -0.00003 -0.00094 -0.00098 0.98087 D245 -1.19471 0.00029 -0.00001 -0.00094 -0.00095 -1.19566 D246 2.98538 -0.00078 -0.00003 -0.00374 -0.00377 2.98161 D247 3.10497 0.00047 -0.00004 -0.00267 -0.00270 3.10227 D248 0.92841 -0.00000 -0.00002 -0.00266 -0.00268 0.92574 D249 -1.17468 -0.00107 -0.00004 -0.00546 -0.00550 -1.18017 D250 -1.06055 0.00098 -0.00003 -0.00062 -0.00065 -1.06120 D251 3.04608 0.00051 -0.00001 -0.00061 -0.00062 3.04546 D252 0.94299 -0.00056 -0.00003 -0.00341 -0.00344 0.93955 D253 2.97911 0.00019 0.00012 -0.01169 -0.01157 2.96754 D254 0.83901 -0.00036 0.00012 -0.01280 -0.01268 0.82633 D255 -1.23179 -0.00006 0.00012 -0.01248 -0.01237 -1.24416 D256 2.43528 0.00279 0.00021 -0.08480 -0.08462 2.35066 D257 0.33282 -0.00403 0.00020 -0.08385 -0.08360 0.24923 D258 -1.76038 -0.00084 0.00019 -0.08648 -0.08631 -1.84669 D259 -2.95737 -0.00270 -0.00015 -0.04692 -0.04707 -3.00444 D260 -0.84926 0.00149 -0.00023 -0.04083 -0.04106 -0.89032 D261 1.25304 -0.00316 -0.00019 -0.03695 -0.03714 1.21590 D262 0.98305 0.00124 -0.00000 -0.00612 -0.00612 0.97694 D263 3.13206 -0.00126 -0.00000 -0.00625 -0.00625 3.12581 D264 -1.05053 -0.00028 0.00001 -0.00525 -0.00525 -1.05578 Item Value Threshold Converged? Maximum Force 0.087819 0.002500 NO RMS Force 0.008733 0.001667 NO Maximum Displacement 1.211200 0.010000 NO RMS Displacement 0.229494 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052846 0.618119 1.684550 2 6 0 -0.692715 -0.733836 1.519968 3 8 0 0.781647 0.776419 0.467479 4 6 0 -0.850595 1.860871 1.907503 5 8 0 -1.918462 -0.794869 2.263728 6 6 0 0.074306 -1.948506 2.059932 7 6 0 1.749754 1.766511 0.377666 8 6 0 -2.107349 1.545554 2.707405 9 8 0 -0.090846 2.918851 2.499329 10 6 0 -2.783795 0.308317 2.104808 11 8 0 1.344849 -2.053165 1.445336 12 8 0 2.786132 1.171535 -0.402172 13 6 0 1.201145 3.066810 -0.298321 14 8 0 -2.929197 2.697819 2.716234 15 8 0 -3.105701 0.610262 0.769048 16 6 0 1.790975 -3.291380 0.974864 17 6 0 3.944317 1.964028 -0.672551 18 6 0 2.226218 3.638482 -1.275220 19 8 0 -0.027768 2.816490 -0.963867 20 6 0 -3.924180 -0.327955 0.058091 21 8 0 1.550648 -3.473221 -0.408398 22 6 0 3.302172 -3.410958 1.232129 23 6 0 3.629695 3.471754 -0.712122 24 6 0 5.095160 1.616934 0.266117 25 8 0 1.901307 5.001713 -1.509600 26 6 0 -3.601395 -0.141350 -1.435643 27 6 0 -5.414372 -0.078358 0.351962 28 6 0 2.153597 -2.451798 -1.228484 29 6 0 4.052275 -2.388702 0.382603 30 8 0 3.586131 -3.263652 2.609413 31 8 0 4.526047 4.173476 -1.580194 32 8 0 5.572903 0.330629 -0.096823 33 8 0 -4.513436 -0.905958 -2.248905 34 6 0 -2.196301 -0.566885 -1.836524 35 6 0 -6.300572 -0.866906 -0.616570 36 8 0 -5.744710 -0.360956 1.712329 37 6 0 3.686265 -2.532446 -1.098720 38 6 0 1.656718 -2.675128 -2.640181 39 8 0 5.469816 -2.500999 0.598073 40 6 0 -5.873000 -0.599133 -2.068232 41 8 0 -1.950130 -1.913087 -1.465147 42 8 0 -7.650147 -0.528659 -0.357718 43 8 0 4.304388 -1.525438 -1.883709 44 8 0 0.334021 -2.115652 -2.745865 45 8 0 -6.188980 0.737830 -2.382852 46 1 0 0.751404 0.555979 2.535515 47 1 0 -0.887995 -0.895286 0.454168 48 1 0 -1.157908 2.228455 0.927875 49 1 0 -0.531134 -2.847547 1.889534 50 1 0 0.212401 -1.832229 3.144104 51 1 0 2.133452 2.030824 1.374566 52 1 0 -1.827808 1.259644 3.739150 53 1 0 -0.074194 2.769922 3.458441 54 1 0 -3.684533 0.039166 2.664954 55 1 0 1.045253 3.805444 0.500768 56 1 0 -3.799113 2.437564 3.058107 57 1 0 1.254637 -4.114544 1.460401 58 1 0 4.249298 1.677200 -1.685570 59 1 0 2.157839 3.063325 -2.210907 60 1 0 -0.276063 3.664146 -1.368801 61 1 0 -3.653432 -1.352230 0.343950 62 1 0 3.595708 -4.422760 0.898551 63 1 0 3.669770 3.921146 0.293534 64 1 0 4.740567 1.635785 1.308223 65 1 0 5.892261 2.376546 0.166650 66 1 0 2.667659 5.376039 -1.976196 67 1 0 -3.712218 0.925766 -1.671277 68 1 0 -5.622880 0.987248 0.223200 69 1 0 1.824735 -1.461210 -0.901825 70 1 0 3.799510 -1.380521 0.718128 71 1 0 4.504979 -2.950036 2.653340 72 1 0 5.338764 4.373135 -1.093161 73 1 0 6.189986 0.011899 0.577194 74 1 0 -2.135917 -0.431695 -2.929429 75 1 0 -1.473119 0.126193 -1.386132 76 1 0 -6.128719 -1.946195 -0.447316 77 1 0 -5.717389 -1.325074 1.828300 78 1 0 4.017055 -3.529642 -1.448152 79 1 0 1.652492 -3.748291 -2.875740 80 1 0 2.324633 -2.152920 -3.335619 81 1 0 5.737203 -3.386146 0.293570 82 1 0 -6.399199 -1.287634 -2.748440 83 1 0 -1.092184 -2.155918 -1.880646 84 1 0 -8.193141 -0.902375 -1.069006 85 1 0 4.996170 -1.116681 -1.334072 86 1 0 -0.027403 -2.370341 -3.608966 87 1 0 -5.896533 0.884673 -3.296918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0987842 0.0483192 0.0419477 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6958.2723726929 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.30729252 A.U. after 12 cycles Convg = 0.3761D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028062727 RMS 0.004826807 Step number 21 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.75D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00087 0.00242 0.00246 0.00384 0.00428 Eigenvalues --- 0.00475 0.00484 0.00517 0.00535 0.00602 Eigenvalues --- 0.00695 0.00863 0.00989 0.01119 0.01215 Eigenvalues --- 0.01256 0.01305 0.01321 0.01328 0.01331 Eigenvalues --- 0.01335 0.01338 0.01343 0.01348 0.01372 Eigenvalues --- 0.01377 0.01393 0.01398 0.01472 0.01538 Eigenvalues --- 0.01711 0.02333 0.02390 0.02615 0.02692 Eigenvalues --- 0.02880 0.02942 0.02987 0.03063 0.03317 Eigenvalues --- 0.03412 0.03617 0.03841 0.04074 0.04170 Eigenvalues --- 0.04226 0.04317 0.04386 0.04436 0.04573 Eigenvalues --- 0.04611 0.04638 0.04700 0.04760 0.04771 Eigenvalues --- 0.04785 0.04888 0.04913 0.04930 0.05050 Eigenvalues --- 0.05095 0.05164 0.05269 0.05280 0.05289 Eigenvalues --- 0.05344 0.05416 0.05531 0.05556 0.05670 Eigenvalues --- 0.05784 0.05852 0.05885 0.05939 0.05969 Eigenvalues --- 0.06058 0.06072 0.06229 0.06299 0.06467 Eigenvalues --- 0.06498 0.06508 0.06641 0.06678 0.06820 Eigenvalues --- 0.06901 0.06942 0.07020 0.07135 0.07241 Eigenvalues --- 0.07263 0.07343 0.07470 0.07676 0.07958 Eigenvalues --- 0.08103 0.08272 0.08466 0.08671 0.08986 Eigenvalues --- 0.09236 0.09285 0.10111 0.10517 0.10648 Eigenvalues --- 0.10702 0.11016 0.11101 0.11219 0.11362 Eigenvalues --- 0.11505 0.11978 0.12479 0.12858 0.13577 Eigenvalues --- 0.13653 0.13831 0.13960 0.14478 0.15256 Eigenvalues --- 0.15403 0.15672 0.15943 0.15982 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16012 0.16014 Eigenvalues --- 0.16032 0.16067 0.16115 0.16120 0.16224 Eigenvalues --- 0.16319 0.16553 0.16782 0.16975 0.17251 Eigenvalues --- 0.17501 0.17735 0.18187 0.18423 0.18460 Eigenvalues --- 0.18731 0.19350 0.19369 0.19797 0.19846 Eigenvalues --- 0.19995 0.20040 0.20600 0.20841 0.21280 Eigenvalues --- 0.21736 0.22782 0.23187 0.24913 0.25050 Eigenvalues --- 0.25426 0.25655 0.25887 0.26036 0.26474 Eigenvalues --- 0.26581 0.26822 0.26859 0.26896 0.27007 Eigenvalues --- 0.27054 0.27270 0.27392 0.27459 0.27575 Eigenvalues --- 0.27799 0.28268 0.28448 0.31055 0.33223 Eigenvalues --- 0.34172 0.34201 0.34216 0.34280 0.34286 Eigenvalues --- 0.34289 0.34307 0.34313 0.34323 0.34338 Eigenvalues --- 0.34365 0.34386 0.34392 0.34408 0.34416 Eigenvalues --- 0.34447 0.34500 0.34513 0.34545 0.34579 Eigenvalues --- 0.34585 0.34613 0.34653 0.34683 0.34697 Eigenvalues --- 0.34843 0.34960 0.35439 0.36446 0.36966 Eigenvalues --- 0.37568 0.37770 0.37811 0.37992 0.38366 Eigenvalues --- 0.38627 0.38813 0.38983 0.39169 0.39258 Eigenvalues --- 0.39439 0.41021 0.41181 0.41266 0.41327 Eigenvalues --- 0.41401 0.41414 0.41426 0.41467 0.41514 Eigenvalues --- 0.41678 0.41943 0.42074 0.42265 0.42939 Eigenvalues --- 0.47798 0.51065 0.51121 0.51185 0.51213 Eigenvalues --- 0.51219 0.51275 0.51328 0.51347 0.51357 Eigenvalues --- 0.51372 0.51395 0.51467 0.51828 0.52636 Eigenvalues --- 0.55574 0.77192 1.01039 2.52019 19.64347 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.00768 -0.10122 0.09354 Cosine: 0.997 > 0.840 Length: 1.001 GDIIS step was calculated using 3 of the last 21 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.15681529 RMS(Int)= 0.00599938 Iteration 2 RMS(Cart)= 0.01312070 RMS(Int)= 0.00025552 Iteration 3 RMS(Cart)= 0.00008626 RMS(Int)= 0.00025187 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93409 -0.00400 -0.00018 0.00066 0.00044 2.93453 R2 2.69740 0.00523 0.00007 0.00354 0.00361 2.70101 R3 2.93386 0.00214 0.00005 0.00266 0.00271 2.93656 R4 2.08383 0.00010 0.00002 -0.00002 0.00001 2.08384 R5 2.71185 0.01106 -0.00003 -0.00015 -0.00020 2.71164 R6 2.90016 -0.00256 -0.00018 -0.00246 -0.00263 2.89753 R7 2.07020 -0.00238 -0.00006 -0.00356 -0.00363 2.06658 R8 2.62228 0.00351 0.00010 0.00472 0.00482 2.62711 R9 2.87754 0.00166 0.00007 -0.00119 -0.00109 2.87645 R10 2.70356 0.00082 0.00001 0.00122 0.00123 2.70479 R11 2.06078 -0.00069 -0.00002 -0.00038 -0.00040 2.06039 R12 2.66651 0.00400 -0.00002 0.00033 0.00032 2.66682 R13 2.67446 0.00966 -0.00004 0.00083 0.00079 2.67524 R14 2.07342 -0.00033 -0.00001 -0.00139 -0.00140 2.07202 R15 2.07700 0.00029 0.00002 0.00067 0.00069 2.07769 R16 2.69657 0.00144 0.00008 -0.00128 -0.00068 2.69588 R17 2.95711 0.00025 -0.00004 -0.00501 -0.00498 2.95213 R18 2.07947 0.00073 0.00001 0.00263 0.00264 2.08211 R19 2.89779 0.00179 0.00002 -0.00074 -0.00068 2.89711 R20 2.67463 0.00034 0.00004 0.00139 0.00143 2.67606 R21 2.09102 0.00027 -0.00000 -0.00009 -0.00010 2.09092 R22 1.83445 0.00004 0.00001 -0.00028 -0.00027 1.83418 R23 2.65844 -0.00611 0.00009 0.00046 0.00055 2.65899 R24 2.06796 -0.00018 0.00000 0.00075 0.00075 2.06872 R25 2.64126 0.00181 0.00010 0.00079 0.00089 2.64214 R26 2.70075 0.00087 0.00007 0.00178 0.00179 2.70254 R27 2.88573 0.00030 -0.00012 0.00206 0.00174 2.88747 R28 2.68304 0.00127 0.00004 0.00320 0.00324 2.68628 R29 2.07734 -0.00081 -0.00001 -0.00222 -0.00222 2.07512 R30 1.83349 0.00039 0.00001 0.00030 0.00031 1.83380 R31 2.70938 -0.00212 0.00001 0.00159 0.00160 2.71099 R32 2.67531 0.01190 -0.00009 0.00649 0.00638 2.68168 R33 2.90563 0.00153 -0.00013 -0.00483 -0.00493 2.90070 R34 2.07096 0.00057 -0.00001 -0.00002 -0.00003 2.07093 R35 2.91152 0.00029 -0.00006 -0.00489 -0.00536 2.90616 R36 2.88207 0.00209 0.00008 -0.00033 -0.00025 2.88182 R37 2.07138 -0.00010 -0.00005 0.00099 0.00095 2.07233 R38 2.87501 -0.00042 -0.00010 0.00079 0.00082 2.87583 R39 2.68507 -0.00053 0.00001 -0.00175 -0.00173 2.68334 R40 2.07955 0.00054 0.00002 0.00136 0.00138 2.08093 R41 1.83619 0.00020 0.00000 -0.00047 -0.00047 1.83572 R42 2.90935 -0.01090 0.00007 0.00045 0.00051 2.90986 R43 2.90879 0.00049 0.00001 -0.00241 -0.00242 2.90637 R44 2.07368 0.00032 -0.00000 0.00034 0.00033 2.07401 R45 2.72500 0.01002 -0.00014 0.00274 0.00254 2.72755 R46 2.88414 -0.00123 -0.00004 -0.00329 -0.00327 2.88087 R47 2.67197 0.00072 0.00009 0.00030 0.00039 2.67236 R48 2.08828 0.00040 -0.00000 -0.00014 -0.00014 2.08814 R49 2.70529 -0.00026 0.00001 0.00115 0.00116 2.70645 R50 2.08291 -0.00011 0.00001 -0.00057 -0.00056 2.08235 R51 2.68218 0.00247 0.00007 0.00396 0.00402 2.68620 R52 2.08048 -0.00026 -0.00001 -0.00113 -0.00114 2.07934 R53 2.08921 -0.00105 -0.00001 -0.00151 -0.00152 2.08770 R54 1.83715 0.00040 0.00001 0.00073 0.00074 1.83789 R55 2.72399 -0.00084 -0.00005 0.00093 0.00088 2.72487 R56 2.87591 -0.01030 0.00004 -0.00038 -0.00034 2.87557 R57 2.07573 0.00012 -0.00000 -0.00006 -0.00006 2.07567 R58 2.89394 0.00052 -0.00001 -0.00067 -0.00068 2.89327 R59 2.69879 0.00013 -0.00000 0.00055 0.00054 2.69934 R60 2.06627 0.00007 0.00000 0.00017 0.00017 2.06644 R61 2.91068 -0.00438 -0.00006 0.00394 0.00385 2.91453 R62 2.85946 0.00661 -0.00006 0.00042 0.00036 2.85982 R63 2.06674 0.00129 0.00004 0.00049 0.00052 2.06727 R64 2.89624 -0.00299 0.00004 -0.00159 -0.00153 2.89471 R65 2.71783 0.00162 0.00006 -0.00020 -0.00014 2.71769 R66 2.06395 -0.00017 -0.00006 -0.00133 -0.00139 2.06256 R67 1.83660 0.00026 0.00001 0.00005 0.00006 1.83666 R68 1.82979 -0.00004 0.00001 -0.00030 -0.00030 1.82949 R69 1.82892 0.00108 0.00002 0.00019 0.00021 1.82913 R70 2.65585 -0.00033 0.00002 0.00026 0.00029 2.65614 R71 2.67967 -0.00289 0.00011 0.00252 0.00263 2.68230 R72 2.08416 -0.00010 -0.00004 -0.00062 -0.00066 2.08350 R73 2.07543 0.00036 -0.00001 -0.00008 -0.00008 2.07535 R74 2.90419 0.00203 0.00002 0.00106 0.00109 2.90527 R75 2.67433 0.00029 0.00003 0.00126 0.00129 2.67562 R76 2.08987 0.00010 -0.00001 -0.00003 -0.00004 2.08984 R77 1.83578 0.00028 0.00000 0.00017 0.00017 1.83595 R78 2.68071 -0.00134 0.00005 -0.00111 -0.00105 2.67966 R79 2.09233 0.00022 0.00003 0.00017 0.00020 2.09253 R80 2.72128 -0.00729 -0.00014 0.00538 0.00524 2.72652 R81 2.07628 -0.00046 0.00003 -0.00139 -0.00136 2.07492 R82 2.07220 -0.00006 0.00004 -0.00079 -0.00075 2.07144 R83 1.83965 -0.00049 -0.00000 -0.00017 -0.00017 1.83947 R84 2.66331 0.00051 0.00002 0.00139 0.00141 2.66471 R85 2.08179 0.00010 -0.00000 0.00005 0.00005 2.08184 R86 1.85894 -0.00596 -0.00013 0.00134 0.00120 1.86014 R87 1.83258 0.00025 0.00001 0.00019 0.00020 1.83279 R88 1.83969 0.00087 0.00001 0.00114 0.00115 1.84084 R89 1.83258 0.00066 -0.00002 0.00177 0.00175 1.83433 R90 1.83469 0.00037 0.00001 0.00024 0.00025 1.83495 A1 1.82488 -0.00810 -0.00016 -0.00204 -0.00215 1.82273 A2 2.01839 0.00030 -0.00031 -0.00077 -0.00123 2.01715 A3 1.91444 0.00097 0.00010 0.00127 0.00140 1.91585 A4 1.90793 0.01086 0.00034 0.00666 0.00704 1.91497 A5 1.91856 -0.00246 0.00004 -0.00353 -0.00352 1.91504 A6 1.87855 -0.00169 0.00000 -0.00173 -0.00167 1.87689 A7 1.97387 -0.00074 0.00008 0.00923 0.00919 1.98306 A8 1.99531 -0.00766 0.00019 0.00037 0.00064 1.99595 A9 1.89341 -0.00189 -0.00013 -0.00272 -0.00287 1.89054 A10 1.78327 0.00155 0.00015 -0.01177 -0.01156 1.77172 A11 1.92379 0.00494 -0.00010 -0.00287 -0.00292 1.92087 A12 1.89098 0.00457 -0.00020 0.00752 0.00728 1.89826 A13 2.08349 0.00606 0.00019 0.00319 0.00339 2.08687 A14 1.97138 -0.00038 0.00004 0.00355 0.00353 1.97491 A15 1.92019 -0.00060 0.00006 -0.00113 -0.00104 1.91915 A16 1.88052 0.00099 -0.00000 -0.00121 -0.00121 1.87931 A17 1.95424 -0.00029 0.00001 0.00169 0.00172 1.95596 A18 1.88505 0.00065 -0.00001 -0.00349 -0.00348 1.88157 A19 1.84626 -0.00027 -0.00012 0.00019 0.00005 1.84631 A20 2.01771 0.00380 -0.00003 0.00588 0.00569 2.02340 A21 1.93309 0.01573 -0.00033 0.01190 0.01155 1.94464 A22 1.89452 -0.00280 -0.00027 0.00288 0.00257 1.89709 A23 1.90299 -0.00566 0.00038 -0.01426 -0.01387 1.88913 A24 1.94694 0.00305 -0.00014 0.00176 0.00157 1.94851 A25 1.90011 -0.01266 0.00031 -0.00607 -0.00572 1.89439 A26 1.88516 0.00186 0.00005 0.00316 0.00321 1.88837 A27 1.81787 -0.00329 0.00006 0.00104 0.00140 1.81928 A28 1.95655 0.00574 -0.00015 0.00745 0.00800 1.96455 A29 1.93479 -0.00230 -0.00005 -0.00230 -0.00249 1.93230 A30 1.94444 0.00000 0.00003 0.00062 -0.00056 1.94388 A31 1.91984 -0.00037 0.00005 0.00032 0.00078 1.92062 A32 1.89021 0.00005 0.00007 -0.00682 -0.00683 1.88338 A33 1.90151 0.00487 -0.00001 -0.00284 -0.00287 1.89864 A34 1.89013 -0.00005 -0.00007 -0.00062 -0.00069 1.88944 A35 1.91220 -0.00289 0.00003 0.00135 0.00139 1.91359 A36 1.98577 -0.00282 -0.00004 -0.00007 -0.00010 1.98567 A37 1.84355 -0.00028 0.00002 0.00107 0.00109 1.84463 A38 1.92969 0.00115 0.00007 0.00117 0.00124 1.93092 A39 1.88007 0.00058 0.00003 0.00214 0.00216 1.88224 A40 1.89232 -0.00440 0.00002 -0.00170 -0.00177 1.89056 A41 1.99882 -0.00403 -0.00006 0.00608 0.00605 2.00486 A42 1.82847 0.00541 -0.00009 -0.00131 -0.00138 1.82709 A43 1.87643 0.00941 -0.00008 0.00056 0.00050 1.87693 A44 1.93948 -0.00188 0.00016 -0.00158 -0.00140 1.93808 A45 1.92887 -0.00494 0.00007 -0.00220 -0.00215 1.92672 A46 2.09236 0.01820 -0.00015 0.00011 -0.00005 2.09231 A47 2.04964 -0.00026 0.00002 -0.00538 -0.00729 2.04236 A48 1.93060 0.00016 0.00003 -0.00250 -0.00433 1.92627 A49 1.93847 -0.00037 -0.00009 -0.00550 -0.00516 1.93331 A50 1.86924 0.00002 0.00005 -0.00153 -0.00082 1.86842 A51 1.92532 -0.00050 -0.00007 -0.00005 0.00060 1.92592 A52 1.88460 0.00003 0.00004 0.00469 0.00508 1.88968 A53 1.91396 0.00070 0.00005 0.00524 0.00493 1.91890 A54 1.88015 0.00049 0.00003 0.00074 0.00076 1.88091 A55 2.04993 -0.01949 0.00019 -0.00824 -0.00805 2.04188 A56 1.96979 0.02016 -0.00028 0.03640 0.03627 2.00607 A57 1.90317 -0.01631 0.00004 -0.01849 -0.01861 1.88455 A58 1.93915 0.00077 -0.00006 -0.00683 -0.00719 1.93196 A59 1.89688 -0.00727 0.00007 0.00090 0.00074 1.89762 A60 1.82692 0.00384 0.00009 -0.00470 -0.00453 1.82239 A61 1.92672 -0.00054 0.00014 -0.00673 -0.00656 1.92016 A62 1.96277 0.00005 0.00005 -0.00418 -0.00581 1.95696 A63 1.94859 -0.00020 0.00012 -0.00701 -0.00620 1.94240 A64 1.82887 0.00049 0.00006 0.01151 0.01193 1.84080 A65 1.97426 -0.00050 -0.00020 0.00789 0.00848 1.98274 A66 1.86414 -0.00009 0.00009 -0.00295 -0.00264 1.86150 A67 1.87475 0.00036 -0.00010 -0.00484 -0.00528 1.86947 A68 1.91925 0.00007 -0.00001 0.00051 -0.00081 1.91843 A69 1.88725 -0.00024 -0.00019 0.00671 0.00753 1.89478 A70 1.88238 0.00032 0.00012 -0.00733 -0.00741 1.87497 A71 1.95751 0.00002 -0.00005 0.00348 0.00358 1.96109 A72 1.89099 -0.00043 0.00008 -0.00522 -0.00466 1.88633 A73 1.92515 0.00028 0.00005 0.00142 0.00126 1.92642 A74 1.83664 0.00084 0.00005 0.00312 0.00317 1.83981 A75 1.85679 -0.00010 -0.00016 0.01075 0.01061 1.86740 A76 1.93038 0.00111 0.00018 -0.00500 -0.00480 1.92558 A77 1.91855 -0.00113 0.00001 -0.00157 -0.00159 1.91696 A78 1.94825 0.00037 -0.00018 -0.00260 -0.00282 1.94543 A79 1.89036 -0.00337 0.00016 -0.00158 -0.00142 1.88894 A80 1.91823 0.00289 -0.00002 0.00031 0.00029 1.91852 A81 1.97546 0.00240 0.00004 0.01662 0.01603 1.99149 A82 1.91539 0.00458 -0.00031 -0.00432 -0.00502 1.91038 A83 1.93078 -0.00522 -0.00008 0.00537 0.00545 1.93623 A84 1.85643 0.00166 0.00008 -0.00460 -0.00445 1.85197 A85 1.95380 -0.00026 -0.00007 0.00010 0.00019 1.95398 A86 1.89093 -0.00184 0.00021 0.00080 0.00107 1.89200 A87 1.91355 0.00123 0.00017 0.00234 0.00244 1.91599 A88 1.88087 0.00020 0.00012 -0.00905 -0.01012 1.87075 A89 1.94700 0.00021 -0.00002 -0.00518 -0.00431 1.94269 A90 1.94779 0.00004 0.00002 0.00328 0.00311 1.95090 A91 1.87491 -0.00059 -0.00013 0.00143 0.00156 1.87647 A92 1.90345 -0.00031 -0.00001 0.00507 0.00546 1.90891 A93 1.90777 0.00041 0.00001 0.00443 0.00422 1.91199 A94 1.87849 0.00379 0.00013 -0.00421 -0.00408 1.87441 A95 1.91308 -0.00102 0.00000 -0.00092 -0.00093 1.91215 A96 1.90955 -0.00039 -0.00002 0.00723 0.00720 1.91675 A97 1.94547 -0.00090 0.00002 -0.00034 -0.00032 1.94515 A98 1.93584 -0.00199 -0.00011 -0.00670 -0.00680 1.92905 A99 1.88138 0.00046 -0.00004 0.00512 0.00507 1.88645 A100 1.84246 0.00042 0.00006 -0.00193 -0.00187 1.84058 A101 1.92884 0.00209 0.00000 -0.00225 -0.00227 1.92658 A102 1.99902 -0.02341 0.00018 -0.00395 -0.00375 1.99527 A103 1.88045 0.00818 -0.00013 0.00207 0.00194 1.88239 A104 1.86213 0.01063 0.00015 0.00535 0.00551 1.86765 A105 1.90758 -0.00335 -0.00001 0.00016 0.00016 1.90773 A106 1.88419 0.00625 -0.00020 -0.00130 -0.00151 1.88268 A107 1.93478 -0.00078 -0.00008 -0.00362 -0.00373 1.93104 A108 1.95379 0.00128 0.00001 -0.00005 -0.00002 1.95377 A109 1.89669 -0.00051 0.00009 0.00104 0.00114 1.89783 A110 1.94624 0.00042 0.00000 0.00335 0.00337 1.94961 A111 1.89335 -0.00015 0.00004 0.00038 0.00042 1.89377 A112 1.83476 -0.00030 -0.00005 -0.00096 -0.00102 1.83374 A113 1.90823 0.00095 0.00022 0.01401 0.01382 1.92205 A114 1.86370 0.01455 -0.00010 0.00170 0.00187 1.86557 A115 1.92408 -0.00402 -0.00000 0.00197 0.00201 1.92608 A116 1.97972 -0.02263 -0.00010 -0.02057 -0.02049 1.95923 A117 1.89808 0.00277 -0.00008 -0.00273 -0.00282 1.89527 A118 1.88977 0.00857 0.00007 0.00593 0.00583 1.89560 A119 1.93670 -0.00147 0.00024 -0.00899 -0.00900 1.92770 A120 1.92700 0.00124 0.00002 -0.00389 -0.00370 1.92330 A121 1.91085 -0.00031 -0.00007 0.00270 0.00264 1.91349 A122 1.95288 -0.00118 0.00000 0.00879 0.00887 1.96175 A123 1.90522 0.00260 -0.00021 0.00169 0.00153 1.90675 A124 1.82777 -0.00079 -0.00000 0.00035 0.00029 1.82805 A125 1.84160 0.00021 0.00002 -0.00298 -0.00297 1.83864 A126 1.89823 0.00031 0.00002 0.00048 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-0.00023 -0.00040 0.01171 0.01131 1.06337 D232 -1.16276 -0.00005 -0.00042 0.01706 0.01655 -1.14621 D233 0.96079 -0.00209 -0.00075 0.01632 0.01561 0.97640 D234 3.06690 -0.00028 -0.00053 0.01824 0.01776 3.08466 D235 1.10437 -0.00008 0.00013 0.02473 0.02478 1.12916 D236 -1.06195 0.00175 -0.00019 0.03292 0.03282 -1.02913 D237 -3.12355 -0.00028 0.00006 0.02618 0.02623 -3.09733 D238 -1.06072 -0.00243 0.00011 0.00676 0.00686 -1.05386 D239 1.06532 -0.00153 0.00004 0.00680 0.00684 1.07216 D240 -3.12328 -0.00070 0.00008 0.00620 0.00628 -3.11700 D241 2.98652 0.00837 0.00211 0.04606 0.04818 3.03469 D242 0.92711 0.00545 0.00194 0.03298 0.03492 0.96203 D243 -1.16784 -0.00166 0.00196 0.03635 0.03831 -1.12952 D244 0.98087 0.00083 -0.00012 -0.00396 -0.00408 0.97679 D245 -1.19566 0.00012 -0.00005 -0.00384 -0.00388 -1.19955 D246 2.98161 -0.00070 -0.00013 -0.00322 -0.00335 2.97826 D247 3.10227 0.00084 -0.00015 -0.00415 -0.00431 3.09796 D248 0.92574 0.00013 -0.00008 -0.00403 -0.00411 0.92163 D249 -1.18017 -0.00069 -0.00015 -0.00342 -0.00358 -1.18375 D250 -1.06120 0.00104 -0.00011 -0.00409 -0.00420 -1.06540 D251 3.04546 0.00033 -0.00003 -0.00397 -0.00400 3.04145 D252 0.93955 -0.00048 -0.00011 -0.00336 -0.00347 0.93608 D253 2.96754 0.00025 0.00043 -0.02654 -0.02612 2.94142 D254 0.82633 -0.00047 0.00042 -0.02636 -0.02593 0.80039 D255 -1.24416 0.00000 0.00040 -0.02638 -0.02598 -1.27014 D256 2.35066 -0.00014 0.00060 -0.15215 -0.15168 2.19898 D257 0.24923 -0.00385 0.00057 -0.15837 -0.15767 0.09156 D258 -1.84669 -0.00284 0.00053 -0.15591 -0.15540 -2.00209 D259 -3.00444 -0.00164 -0.00067 -0.01846 -0.01914 -3.02358 D260 -0.89032 0.00197 -0.00097 -0.01067 -0.01165 -0.90197 D261 1.21590 -0.00336 -0.00078 -0.01592 -0.01667 1.19923 D262 0.97694 0.00102 -0.00003 -0.00558 -0.00560 0.97134 D263 3.12581 -0.00095 -0.00002 -0.00340 -0.00342 3.12239 D264 -1.05578 -0.00026 0.00002 -0.00445 -0.00443 -1.06021 Item Value Threshold Converged? Maximum Force 0.028063 0.002500 NO RMS Force 0.004827 0.001667 NO Maximum Displacement 1.223376 0.010000 NO RMS Displacement 0.162683 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082773 0.554879 1.675132 2 6 0 -0.665898 -0.796410 1.517134 3 8 0 0.798731 0.711147 0.447974 4 6 0 -0.818926 1.796969 1.917937 5 8 0 -1.903660 -0.855966 2.240632 6 6 0 0.082675 -2.005084 2.091394 7 6 0 1.719747 1.744331 0.317848 8 6 0 -2.075091 1.477819 2.716143 9 8 0 -0.053055 2.846997 2.517557 10 6 0 -2.759524 0.256215 2.091977 11 8 0 1.408177 -2.073958 1.599012 12 8 0 2.724723 1.212063 -0.543490 13 6 0 1.085598 3.040775 -0.280117 14 8 0 -2.889292 2.636122 2.743945 15 8 0 -3.079343 0.583122 0.761297 16 6 0 1.912184 -3.288115 1.122923 17 6 0 3.839202 2.057275 -0.841484 18 6 0 2.087395 3.752929 -1.187845 19 8 0 -0.102438 2.735704 -0.998596 20 6 0 -3.922310 -0.334257 0.050046 21 8 0 1.641462 -3.553305 -0.244625 22 6 0 3.432778 -3.284669 1.332600 23 6 0 3.500721 3.546726 -0.662544 24 6 0 5.085855 1.618705 -0.080486 25 8 0 1.733570 5.126107 -1.261929 26 6 0 -3.582513 -0.191166 -1.444992 27 6 0 -5.403052 -0.020870 0.323154 28 6 0 2.166874 -2.561907 -1.152560 29 6 0 4.067590 -2.233623 0.429057 30 8 0 3.754755 -3.075941 2.693697 31 8 0 4.373984 4.375695 -1.438039 32 8 0 5.591450 0.457672 -0.726218 33 8 0 -4.508525 -0.953117 -2.245694 34 6 0 -2.183027 -0.658592 -1.817123 35 6 0 -6.306302 -0.812684 -0.626207 36 8 0 -5.751859 -0.241178 1.690707 37 6 0 3.703322 -2.496333 -1.035440 38 6 0 1.714208 -2.954578 -2.542212 39 8 0 5.489386 -2.190125 0.640835 40 6 0 -5.860565 -0.605126 -2.082863 41 8 0 -1.971450 -2.005729 -1.423187 42 8 0 -7.647121 -0.424631 -0.388874 43 8 0 4.212762 -1.494008 -1.899491 44 8 0 0.350899 -2.522021 -2.731903 45 8 0 -6.138431 0.729542 -2.443203 46 1 0 0.793998 0.491215 2.515429 47 1 0 -0.845434 -0.967429 0.452029 48 1 0 -1.130012 2.175717 0.944001 49 1 0 -0.483930 -2.913770 1.855834 50 1 0 0.121077 -1.898256 3.184984 51 1 0 2.157814 2.001311 1.295618 52 1 0 -1.796064 1.172626 3.742435 53 1 0 -0.055806 2.706042 3.477869 54 1 0 -3.664048 -0.013620 2.646443 55 1 0 0.853245 3.704249 0.563479 56 1 0 -3.768528 2.372576 3.058861 57 1 0 1.461540 -4.131208 1.658723 58 1 0 4.043037 1.907246 -1.908506 59 1 0 2.021069 3.285700 -2.182780 60 1 0 -0.432582 3.588736 -1.325710 61 1 0 -3.695057 -1.363237 0.356809 62 1 0 3.788675 -4.280657 1.012666 63 1 0 3.545658 3.851977 0.395309 64 1 0 4.824104 1.413947 0.968469 65 1 0 5.837543 2.428189 -0.094661 66 1 0 2.498938 5.569554 -1.666227 67 1 0 -3.663974 0.872016 -1.708581 68 1 0 -5.573140 1.046130 0.154776 69 1 0 1.756768 -1.575337 -0.917570 70 1 0 3.713686 -1.241660 0.715499 71 1 0 4.651989 -2.702325 2.691401 72 1 0 5.170282 4.560726 -0.919443 73 1 0 6.241862 0.013462 -0.163602 74 1 0 -2.091337 -0.536519 -2.909042 75 1 0 -1.457346 0.026184 -1.358238 76 1 0 -6.169091 -1.890687 -0.421067 77 1 0 -5.781225 -1.201352 1.835966 78 1 0 4.122032 -3.480384 -1.322645 79 1 0 1.803961 -4.040432 -2.678104 80 1 0 2.350638 -2.441629 -3.272560 81 1 0 5.849513 -3.048632 0.356587 82 1 0 -6.400803 -1.301406 -2.743920 83 1 0 -1.091510 -2.255949 -1.786541 84 1 0 -8.193446 -0.784305 -1.104981 85 1 0 4.763452 -0.890564 -1.368906 86 1 0 0.054996 -2.880678 -3.583984 87 1 0 -5.832628 0.839649 -3.358204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0976083 0.0485490 0.0419408 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6954.2599733620 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.30905834 A.U. after 12 cycles Convg = 0.4382D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.041371387 RMS 0.004972301 Step number 22 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.78D-01 RLast= 8.48D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00138 0.00244 0.00263 0.00385 0.00398 Eigenvalues --- 0.00472 0.00494 0.00510 0.00540 0.00607 Eigenvalues --- 0.00696 0.00851 0.01034 0.01088 0.01199 Eigenvalues --- 0.01225 0.01294 0.01318 0.01327 0.01331 Eigenvalues --- 0.01334 0.01338 0.01342 0.01350 0.01368 Eigenvalues --- 0.01374 0.01395 0.01411 0.01481 0.01544 Eigenvalues --- 0.01708 0.02378 0.02453 0.02619 0.02706 Eigenvalues --- 0.02881 0.02935 0.02969 0.03077 0.03305 Eigenvalues --- 0.03388 0.03743 0.03920 0.04076 0.04163 Eigenvalues --- 0.04247 0.04368 0.04397 0.04440 0.04599 Eigenvalues --- 0.04618 0.04645 0.04701 0.04758 0.04776 Eigenvalues --- 0.04794 0.04900 0.04938 0.05029 0.05065 Eigenvalues --- 0.05099 0.05138 0.05272 0.05290 0.05313 Eigenvalues --- 0.05384 0.05437 0.05527 0.05579 0.05691 Eigenvalues --- 0.05804 0.05844 0.05880 0.05932 0.05983 Eigenvalues --- 0.06057 0.06177 0.06252 0.06355 0.06443 Eigenvalues --- 0.06484 0.06494 0.06632 0.06725 0.06774 Eigenvalues --- 0.06897 0.06913 0.07001 0.07142 0.07214 Eigenvalues --- 0.07248 0.07320 0.07503 0.07807 0.07962 Eigenvalues --- 0.08014 0.08260 0.08424 0.08582 0.08993 Eigenvalues --- 0.09208 0.09289 0.10098 0.10489 0.10604 Eigenvalues --- 0.10677 0.11025 0.11112 0.11256 0.11367 Eigenvalues --- 0.11548 0.12010 0.12511 0.12988 0.13551 Eigenvalues --- 0.13697 0.13826 0.13917 0.14913 0.15228 Eigenvalues --- 0.15528 0.15679 0.15953 0.15965 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16014 Eigenvalues --- 0.16030 0.16080 0.16107 0.16117 0.16294 Eigenvalues --- 0.16441 0.16529 0.16803 0.16982 0.17272 Eigenvalues --- 0.17457 0.17671 0.18188 0.18221 0.18478 Eigenvalues --- 0.18714 0.19309 0.19607 0.19752 0.19854 Eigenvalues --- 0.20001 0.20370 0.20554 0.20816 0.21291 Eigenvalues --- 0.21782 0.22805 0.23308 0.24903 0.25000 Eigenvalues --- 0.25411 0.25654 0.25861 0.26101 0.26463 Eigenvalues --- 0.26589 0.26821 0.26897 0.26932 0.27051 Eigenvalues --- 0.27082 0.27306 0.27376 0.27506 0.27575 Eigenvalues --- 0.27816 0.28279 0.28523 0.30912 0.33329 Eigenvalues --- 0.34166 0.34202 0.34222 0.34274 0.34286 Eigenvalues --- 0.34289 0.34302 0.34309 0.34325 0.34338 Eigenvalues --- 0.34355 0.34368 0.34395 0.34409 0.34416 Eigenvalues --- 0.34429 0.34496 0.34512 0.34548 0.34582 Eigenvalues --- 0.34585 0.34616 0.34650 0.34681 0.34712 Eigenvalues --- 0.34844 0.34980 0.35442 0.36413 0.37049 Eigenvalues --- 0.37595 0.37780 0.37854 0.38030 0.38269 Eigenvalues --- 0.38602 0.38823 0.39001 0.39104 0.39216 Eigenvalues --- 0.39495 0.41057 0.41182 0.41285 0.41324 Eigenvalues --- 0.41397 0.41412 0.41424 0.41478 0.41521 Eigenvalues --- 0.41670 0.42046 0.42104 0.42264 0.42760 Eigenvalues --- 0.47761 0.51072 0.51130 0.51203 0.51210 Eigenvalues --- 0.51219 0.51272 0.51328 0.51346 0.51358 Eigenvalues --- 0.51372 0.51395 0.51468 0.51880 0.52776 Eigenvalues --- 0.59905 0.94187 1.61700 2.95502 20.46544 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.958 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.69518 0.30482 Cosine: 0.958 > 0.500 Length: 1.044 GDIIS step was calculated using 2 of the last 22 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.20790512 RMS(Int)= 0.00820768 Iteration 2 RMS(Cart)= 0.02769524 RMS(Int)= 0.00012669 Iteration 3 RMS(Cart)= 0.00031243 RMS(Int)= 0.00006470 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006470 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93453 0.00795 -0.00006 -0.00238 -0.00247 2.93206 R2 2.70101 0.00317 -0.00049 0.00707 0.00658 2.70759 R3 2.93656 0.00380 -0.00037 0.00550 0.00515 2.94172 R4 2.08384 -0.00018 -0.00000 0.00162 0.00162 2.08546 R5 2.71164 0.00656 0.00003 -0.00105 -0.00105 2.71060 R6 2.89753 -0.00306 0.00036 -0.00630 -0.00595 2.89158 R7 2.06658 -0.00146 0.00049 -0.00858 -0.00810 2.05848 R8 2.62711 0.00761 -0.00065 0.01277 0.01212 2.63922 R9 2.87645 -0.00061 0.00015 -0.00130 -0.00113 2.87532 R10 2.70479 0.00075 -0.00017 0.00285 0.00269 2.70748 R11 2.06039 -0.00052 0.00005 -0.00039 -0.00033 2.06005 R12 2.66682 -0.00057 -0.00004 -0.00204 -0.00211 2.66471 R13 2.67524 0.00228 -0.00011 -0.00086 -0.00097 2.67427 R14 2.07202 -0.00017 0.00019 -0.00152 -0.00133 2.07069 R15 2.07769 -0.00007 -0.00009 -0.00000 -0.00010 2.07759 R16 2.69588 0.00172 0.00009 -0.00108 -0.00098 2.69490 R17 2.95213 0.00213 0.00067 -0.01357 -0.01295 2.93919 R18 2.08211 0.00043 -0.00036 0.00286 0.00250 2.08461 R19 2.89711 -0.00502 0.00009 -0.00415 -0.00401 2.89311 R20 2.67606 -0.00026 -0.00019 0.00334 0.00315 2.67921 R21 2.09092 0.00016 0.00001 -0.00018 -0.00017 2.09076 R22 1.83418 0.00016 0.00004 -0.00016 -0.00012 1.83406 R23 2.65899 -0.00283 -0.00007 0.00479 0.00472 2.66371 R24 2.06872 -0.00051 -0.00010 0.00031 0.00021 2.06892 R25 2.64214 0.00054 -0.00012 0.00160 0.00148 2.64363 R26 2.70254 0.00632 -0.00024 0.00488 0.00471 2.70725 R27 2.88747 0.00022 -0.00023 0.00122 0.00092 2.88839 R28 2.68628 0.00139 -0.00044 0.00604 0.00560 2.69188 R29 2.07512 -0.00098 0.00030 -0.00318 -0.00288 2.07225 R30 1.83380 0.00028 -0.00004 0.00057 0.00053 1.83433 R31 2.71099 -0.00193 -0.00022 0.00394 0.00373 2.71471 R32 2.68168 0.00017 -0.00086 0.00421 0.00329 2.68498 R33 2.90070 0.00231 0.00066 -0.00515 -0.00446 2.89624 R34 2.07093 0.00087 0.00000 0.00196 0.00197 2.07289 R35 2.90616 -0.00082 0.00072 -0.00628 -0.00550 2.90066 R36 2.88182 0.00723 0.00003 0.00032 0.00035 2.88217 R37 2.07233 -0.00007 -0.00013 0.00052 0.00039 2.07272 R38 2.87583 -0.00139 -0.00011 -0.00092 -0.00105 2.87478 R39 2.68334 -0.00084 0.00023 -0.00172 -0.00149 2.68185 R40 2.08093 0.00038 -0.00019 0.00234 0.00216 2.08309 R41 1.83572 0.00015 0.00006 -0.00129 -0.00123 1.83449 R42 2.90986 -0.00417 -0.00007 0.00326 0.00316 2.91302 R43 2.90637 0.00127 0.00033 0.00051 0.00082 2.90719 R44 2.07401 0.00014 -0.00005 0.00108 0.00104 2.07505 R45 2.72755 -0.00455 -0.00034 -0.00284 -0.00328 2.72427 R46 2.88087 0.00876 0.00044 -0.00038 0.00015 2.88103 R47 2.67236 -0.00004 -0.00005 0.00237 0.00232 2.67468 R48 2.08814 0.00029 0.00002 0.00113 0.00115 2.08929 R49 2.70645 -0.00089 -0.00016 0.00263 0.00247 2.70892 R50 2.08235 -0.00047 0.00008 -0.00108 -0.00100 2.08134 R51 2.68620 -0.00086 -0.00054 0.00716 0.00662 2.69282 R52 2.07934 -0.00053 0.00015 -0.00151 -0.00135 2.07799 R53 2.08770 -0.00169 0.00020 -0.00442 -0.00421 2.08349 R54 1.83789 0.00029 -0.00010 0.00080 0.00070 1.83859 R55 2.72487 -0.00081 -0.00012 -0.00086 -0.00098 2.72389 R56 2.87557 -0.00520 0.00005 0.00046 0.00050 2.87607 R57 2.07567 0.00011 0.00001 0.00017 0.00018 2.07585 R58 2.89327 0.00000 0.00009 -0.00221 -0.00211 2.89115 R59 2.69934 -0.00002 -0.00007 0.00135 0.00127 2.70061 R60 2.06644 -0.00001 -0.00002 0.00030 0.00027 2.06671 R61 2.91453 -0.00789 -0.00052 0.00214 0.00159 2.91612 R62 2.85982 0.00301 -0.00005 0.00121 0.00116 2.86098 R63 2.06727 0.00143 -0.00007 0.00341 0.00334 2.07061 R64 2.89471 0.00695 0.00021 -0.00412 -0.00386 2.89086 R65 2.71769 0.00356 0.00002 0.00223 0.00225 2.71994 R66 2.06256 0.00117 0.00019 -0.00138 -0.00119 2.06137 R67 1.83666 0.00050 -0.00001 0.00045 0.00044 1.83710 R68 1.82949 -0.00009 0.00004 -0.00046 -0.00042 1.82907 R69 1.82913 0.00300 -0.00003 0.00167 0.00164 1.83077 R70 2.65614 -0.00041 -0.00004 -0.00054 -0.00056 2.65558 R71 2.68230 -0.00309 -0.00035 0.00749 0.00714 2.68944 R72 2.08350 -0.00020 0.00009 -0.00250 -0.00241 2.08109 R73 2.07535 0.00046 0.00001 0.00042 0.00043 2.07578 R74 2.90527 0.00058 -0.00015 -0.00000 -0.00012 2.90515 R75 2.67562 -0.00012 -0.00017 0.00339 0.00321 2.67883 R76 2.08984 0.00014 0.00001 -0.00009 -0.00009 2.08975 R77 1.83595 0.00023 -0.00002 0.00046 0.00043 1.83639 R78 2.67966 -0.00642 0.00014 -0.00246 -0.00232 2.67734 R79 2.09253 0.00010 -0.00003 0.00092 0.00090 2.09343 R80 2.72652 -0.00496 -0.00071 0.00708 0.00638 2.73289 R81 2.07492 0.00003 0.00018 -0.00120 -0.00102 2.07390 R82 2.07144 0.00017 0.00010 -0.00053 -0.00043 2.07102 R83 1.83947 -0.00036 0.00002 -0.00039 -0.00037 1.83911 R84 2.66471 0.00007 -0.00019 0.00257 0.00238 2.66709 R85 2.08184 0.00003 -0.00001 0.00025 0.00025 2.08209 R86 1.86014 -0.00496 -0.00016 -0.00209 -0.00225 1.85789 R87 1.83279 0.00015 -0.00003 0.00038 0.00035 1.83313 R88 1.84084 0.00165 -0.00015 0.00302 0.00287 1.84370 R89 1.83433 -0.00128 -0.00024 0.00246 0.00222 1.83656 R90 1.83495 0.00030 -0.00003 0.00066 0.00062 1.83557 A1 1.82273 0.01041 0.00029 0.00198 0.00237 1.82510 A2 2.01715 -0.00586 0.00017 -0.01075 -0.01073 2.00642 A3 1.91585 0.00076 -0.00019 0.00016 -0.00003 1.91582 A4 1.91497 0.00693 -0.00095 0.01564 0.01472 1.92969 A5 1.91504 -0.01267 0.00047 -0.00534 -0.00490 1.91014 A6 1.87689 -0.00018 0.00022 -0.00155 -0.00129 1.87560 A7 1.98306 -0.00255 -0.00124 0.01632 0.01503 1.99809 A8 1.99595 -0.00924 -0.00009 0.00865 0.00867 2.00462 A9 1.89054 0.00897 0.00039 -0.00906 -0.00879 1.88175 A10 1.77172 0.00839 0.00156 -0.02310 -0.02154 1.75018 A11 1.92087 -0.00292 0.00039 -0.01033 -0.00978 1.91109 A12 1.89826 -0.00322 -0.00098 0.01726 0.01621 1.91448 A13 2.08687 -0.04137 -0.00046 0.00603 0.00557 2.09244 A14 1.97491 0.00389 -0.00048 0.00732 0.00681 1.98172 A15 1.91915 -0.00043 0.00014 0.00477 0.00490 1.92405 A16 1.87931 -0.00106 0.00016 -0.00353 -0.00335 1.87596 A17 1.95596 -0.00507 -0.00023 0.00050 0.00023 1.95619 A18 1.88157 0.00169 0.00047 -0.00702 -0.00655 1.87502 A19 1.84631 0.00101 -0.00001 -0.00330 -0.00331 1.84300 A20 2.02340 0.00475 -0.00077 0.00936 0.00844 2.03184 A21 1.94464 -0.01469 -0.00156 0.00041 -0.00116 1.94348 A22 1.89709 0.00834 -0.00035 -0.00597 -0.00633 1.89076 A23 1.88913 -0.00116 0.00187 -0.00722 -0.00535 1.88378 A24 1.94851 -0.00454 -0.00021 -0.00269 -0.00292 1.94559 A25 1.89439 0.01366 0.00077 0.00333 0.00409 1.89848 A26 1.88837 -0.00124 -0.00043 0.01241 0.01198 1.90034 A27 1.81928 0.00732 -0.00019 0.00640 0.00623 1.82550 A28 1.96455 -0.00347 -0.00108 0.00511 0.00398 1.96853 A29 1.93230 -0.00466 0.00034 -0.01112 -0.01080 1.92150 A30 1.94388 0.00466 0.00008 0.00295 0.00294 1.94682 A31 1.92062 -0.00923 -0.00011 0.00250 0.00242 1.92304 A32 1.88338 0.00490 0.00092 -0.00556 -0.00461 1.87877 A33 1.89864 0.00438 0.00039 -0.00098 -0.00059 1.89805 A34 1.88944 -0.00012 0.00009 -0.00596 -0.00587 1.88358 A35 1.91359 -0.00268 -0.00019 0.00015 -0.00004 1.91355 A36 1.98567 -0.00141 0.00001 -0.00128 -0.00127 1.98440 A37 1.84463 -0.00128 -0.00015 0.00089 0.00073 1.84536 A38 1.93092 0.00106 -0.00017 0.00732 0.00715 1.93808 A39 1.88224 0.00055 -0.00029 0.00456 0.00427 1.88651 A40 1.89056 -0.00410 0.00024 -0.00419 -0.00409 1.88646 A41 2.00486 -0.00208 -0.00082 0.00975 0.00897 2.01384 A42 1.82709 0.00365 0.00019 -0.00444 -0.00422 1.82287 A43 1.87693 0.00624 -0.00007 0.00166 0.00166 1.87859 A44 1.93808 -0.00152 0.00019 -0.00013 0.00005 1.93813 A45 1.92672 -0.00253 0.00029 -0.00289 -0.00261 1.92411 A46 2.09231 -0.02757 0.00001 -0.00786 -0.00785 2.08446 A47 2.04236 -0.00899 0.00098 -0.01264 -0.01152 2.03083 A48 1.92627 0.00106 0.00058 -0.00177 -0.00133 1.92494 A49 1.93331 -0.00327 0.00070 -0.02079 -0.02007 1.91324 A50 1.86842 0.00204 0.00011 0.00171 0.00188 1.87030 A51 1.92592 0.00234 -0.00008 0.00159 0.00140 1.92732 A52 1.88968 -0.00297 -0.00068 0.00710 0.00642 1.89610 A53 1.91890 0.00078 -0.00067 0.01293 0.01223 1.93112 A54 1.88091 0.00032 -0.00010 0.00308 0.00298 1.88389 A55 2.04188 -0.00659 0.00109 -0.00769 -0.00661 2.03527 A56 2.00607 0.00819 -0.00489 0.02528 0.02047 2.02653 A57 1.88455 -0.00345 0.00251 -0.00805 -0.00568 1.87888 A58 1.93196 -0.00422 0.00097 -0.01713 -0.01623 1.91573 A59 1.89762 -0.00417 -0.00010 0.00957 0.00909 1.90671 A60 1.82239 -0.00333 0.00061 -0.00371 -0.00292 1.81947 A61 1.92016 0.00736 0.00088 -0.00625 -0.00531 1.91485 A62 1.95696 0.00293 0.00078 0.00378 0.00466 1.96162 A63 1.94240 0.00605 0.00084 -0.01614 -0.01535 1.92705 A64 1.84080 -0.00241 -0.00161 0.01696 0.01533 1.85613 A65 1.98274 -0.01298 -0.00114 0.00353 0.00230 1.98504 A66 1.86150 0.00102 0.00036 -0.00524 -0.00492 1.85658 A67 1.86947 0.00615 0.00071 -0.00141 -0.00064 1.86883 A68 1.91843 -0.00482 0.00011 0.00598 0.00605 1.92449 A69 1.89478 0.00184 -0.00101 0.00210 0.00111 1.89588 A70 1.87497 0.00174 0.00100 -0.00735 -0.00633 1.86864 A71 1.96109 -0.00076 -0.00048 -0.00166 -0.00213 1.95895 A72 1.88633 0.00285 0.00063 -0.00684 -0.00619 1.88013 A73 1.92642 -0.00079 -0.00017 0.00753 0.00734 1.93376 A74 1.83981 0.00102 -0.00043 0.00647 0.00604 1.84585 A75 1.86740 -0.00123 -0.00143 0.01568 0.01428 1.88168 A76 1.92558 0.00140 0.00065 -0.00675 -0.00606 1.91952 A77 1.91696 -0.00060 0.00021 -0.00389 -0.00371 1.91325 A78 1.94543 -0.00013 0.00038 -0.00618 -0.00587 1.93956 A79 1.88894 -0.00082 0.00019 -0.00088 -0.00068 1.88826 A80 1.91852 0.00126 -0.00004 0.00234 0.00231 1.92083 A81 1.99149 0.00984 -0.00216 0.02061 0.01778 2.00927 A82 1.91038 -0.00185 0.00068 0.00311 0.00357 1.91395 A83 1.93623 -0.00228 -0.00074 0.00780 0.00716 1.94339 A84 1.85197 0.00244 0.00060 -0.01655 -0.01593 1.83605 A85 1.95398 0.00436 -0.00003 -0.00276 -0.00273 1.95125 A86 1.89200 -0.00296 -0.00014 -0.00276 -0.00289 1.88911 A87 1.91599 0.00013 -0.00033 0.01025 0.00991 1.92590 A88 1.87075 0.00417 0.00136 -0.00213 -0.00070 1.87004 A89 1.94269 -0.00115 0.00058 -0.00383 -0.00331 1.93938 A90 1.95090 -0.00094 -0.00042 0.00144 0.00099 1.95189 A91 1.87647 -0.00014 -0.00021 -0.00965 -0.00990 1.86657 A92 1.90891 -0.00302 -0.00074 0.00351 0.00277 1.91168 A93 1.91199 0.00109 -0.00057 0.01001 0.00947 1.92146 A94 1.87441 0.01820 0.00055 -0.01069 -0.01015 1.86427 A95 1.91215 -0.00482 0.00013 -0.00090 -0.00078 1.91137 A96 1.91675 -0.00302 -0.00097 0.01081 0.00980 1.92655 A97 1.94515 -0.00494 0.00004 0.00569 0.00573 1.95088 A98 1.92905 -0.00738 0.00092 -0.01133 -0.01039 1.91866 A99 1.88645 0.00182 -0.00068 0.00660 0.00590 1.89234 A100 1.84058 0.00050 0.00025 0.00059 0.00084 1.84142 A101 1.92658 0.00040 0.00031 -0.00425 -0.00400 1.92257 A102 1.99527 -0.00953 0.00051 -0.00216 -0.00161 1.99366 A103 1.88239 0.00398 -0.00026 0.00174 0.00147 1.88386 A104 1.86765 0.00461 -0.00074 0.00825 0.00753 1.87518 A105 1.90773 -0.00134 -0.00002 0.00209 0.00210 1.90983 A106 1.88268 0.00203 0.00020 -0.00558 -0.00540 1.87728 A107 1.93104 -0.00039 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-3.04281 0.00283 -0.00411 0.02305 0.01905 -3.02376 D212 1.09543 -0.00631 -0.00250 -0.00887 -0.01121 1.08422 D213 -0.99639 -0.00005 -0.00312 0.00737 0.00428 -0.99211 D214 1.14432 0.00337 -0.00514 0.03538 0.03013 1.17446 D215 -1.00062 -0.00576 -0.00353 0.00347 -0.00013 -1.00075 D216 -3.09244 0.00049 -0.00416 0.01970 0.01537 -3.07708 D217 1.40432 0.00149 -0.00101 0.02452 0.02362 1.42794 D218 -0.72484 0.00160 -0.00030 0.02119 0.02103 -0.70381 D219 -2.81584 0.00332 -0.00044 0.03043 0.03007 -2.78578 D220 -2.76965 -0.00064 -0.00183 0.02821 0.02633 -2.74332 D221 1.38437 -0.00052 -0.00112 0.02489 0.02374 1.40811 D222 -0.70663 0.00120 -0.00126 0.03413 0.03277 -0.67385 D223 -0.67379 -0.00254 -0.00014 0.00580 0.00562 -0.66817 D224 -2.80295 -0.00243 0.00057 0.00248 0.00303 -2.79992 D225 1.38924 -0.00070 0.00043 0.01172 0.01207 1.40130 D226 0.95984 0.00233 -0.00204 0.01959 0.01743 0.97728 D227 3.08245 -0.00267 -0.00192 0.01931 0.01743 3.09989 D228 -1.09247 0.00091 -0.00221 0.02722 0.02499 -1.06748 D229 3.11568 0.00223 -0.00136 0.01059 0.00910 3.12478 D230 -1.04490 -0.00278 -0.00123 0.01030 0.00910 -1.03580 D231 1.06337 0.00080 -0.00152 0.01821 0.01666 1.08002 D232 -1.14621 0.00216 -0.00223 0.02414 0.02184 -1.12437 D233 0.97640 -0.00284 -0.00210 0.02386 0.02184 0.99824 D234 3.08466 0.00074 -0.00239 0.03177 0.02940 3.11406 D235 1.12916 -0.00024 -0.00334 0.05529 0.05190 1.18105 D236 -1.02913 0.00206 -0.00442 0.06704 0.06269 -0.96644 D237 -3.09733 0.00019 -0.00354 0.05511 0.05155 -3.04578 D238 -1.05386 -0.00118 -0.00093 0.00558 0.00466 -1.04919 D239 1.07216 -0.00092 -0.00092 0.00208 0.00116 1.07332 D240 -3.11700 -0.00045 -0.00085 0.00508 0.00424 -3.11275 D241 3.03469 0.00365 -0.00649 0.12195 0.11545 -3.13304 D242 0.96203 0.00257 -0.00471 0.09747 0.09277 1.05480 D243 -1.12952 -0.00167 -0.00517 0.09619 0.09102 -1.03851 D244 0.97679 0.00013 0.00055 -0.00750 -0.00696 0.96983 D245 -1.19955 -0.00008 0.00052 -0.00453 -0.00400 -1.20355 D246 2.97826 -0.00048 0.00045 -0.00952 -0.00907 2.96919 D247 3.09796 0.00023 0.00058 -0.01006 -0.00949 3.08848 D248 0.92163 0.00003 0.00055 -0.00709 -0.00653 0.91510 D249 -1.18375 -0.00038 0.00048 -0.01208 -0.01159 -1.19534 D250 -1.06540 0.00038 0.00057 -0.00605 -0.00548 -1.07088 D251 3.04145 0.00018 0.00054 -0.00307 -0.00253 3.03892 D252 0.93608 -0.00023 0.00047 -0.00806 -0.00759 0.92848 D253 2.94142 0.00003 0.00352 -0.01609 -0.01258 2.92884 D254 0.80039 -0.00013 0.00350 -0.01584 -0.01233 0.78806 D255 -1.27014 -0.00007 0.00350 -0.01723 -0.01373 -1.28386 D256 2.19898 -0.00043 0.02045 -0.13752 -0.11726 2.08172 D257 0.09156 -0.00252 0.02126 -0.15034 -0.12889 -0.03733 D258 -2.00209 -0.00456 0.02095 -0.15276 -0.13182 -2.13391 D259 -3.02358 0.00043 0.00258 -0.07575 -0.07315 -3.09673 D260 -0.90197 0.00007 0.00157 -0.07532 -0.07373 -0.97570 D261 1.19923 -0.00092 0.00225 -0.07359 -0.07138 1.12785 D262 0.97134 0.00036 0.00075 -0.01221 -0.01146 0.95988 D263 3.12239 -0.00032 0.00046 -0.01057 -0.01012 3.11227 D264 -1.06021 -0.00014 0.00060 -0.00909 -0.00849 -1.06870 Item Value Threshold Converged? Maximum Force 0.041371 0.002500 NO RMS Force 0.004972 0.001667 NO Maximum Displacement 1.588279 0.010000 NO RMS Displacement 0.223153 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127517 0.518585 1.636382 2 6 0 -0.605254 -0.839492 1.474931 3 8 0 0.833427 0.696222 0.402267 4 6 0 -0.800676 1.736693 1.915588 5 8 0 -1.849887 -0.931102 2.182007 6 6 0 0.133123 -2.042868 2.064905 7 6 0 1.673740 1.798940 0.233661 8 6 0 -2.045009 1.381767 2.716076 9 8 0 -0.055065 2.799275 2.521989 10 6 0 -2.720514 0.171946 2.065015 11 8 0 1.504248 -2.028375 1.714907 12 8 0 2.674015 1.352182 -0.679334 13 6 0 0.924610 3.050107 -0.307173 14 8 0 -2.870362 2.533141 2.772825 15 8 0 -3.064491 0.533095 0.746628 16 6 0 2.138070 -3.226535 1.368880 17 6 0 3.713418 2.287317 -0.991658 18 6 0 1.853301 3.883503 -1.189901 19 8 0 -0.223944 2.639084 -1.042719 20 6 0 -3.939719 -0.361843 0.041803 21 8 0 1.851914 -3.733765 0.072892 22 6 0 3.649132 -3.008794 1.503885 23 6 0 3.293907 3.739179 -0.722909 24 6 0 5.013981 1.886623 -0.303071 25 8 0 1.412991 5.232405 -1.164478 26 6 0 -3.609431 -0.258734 -1.460367 27 6 0 -5.406397 0.014182 0.314194 28 6 0 2.268460 -2.890915 -1.019976 29 6 0 4.128927 -2.053792 0.416644 30 8 0 3.989481 -2.546125 2.797485 31 8 0 4.078140 4.655289 -1.497917 32 8 0 5.629089 0.899437 -1.126282 33 8 0 -4.556218 -1.025326 -2.230832 34 6 0 -2.217020 -0.750392 -1.828879 35 6 0 -6.339241 -0.779994 -0.602200 36 8 0 -5.753342 -0.143188 1.691580 37 6 0 3.787191 -2.623915 -0.961176 38 6 0 1.900649 -3.608880 -2.301121 39 8 0 5.533177 -1.787678 0.586765 40 6 0 -5.897326 -0.638482 -2.067839 41 8 0 -2.008115 -2.088652 -1.391974 42 8 0 -7.665802 -0.337215 -0.370452 43 8 0 4.147735 -1.778198 -2.039165 44 8 0 0.505124 -3.385580 -2.607868 45 8 0 -6.142039 0.691823 -2.470763 46 1 0 0.850780 0.455951 2.467554 47 1 0 -0.778491 -1.000388 0.411597 48 1 0 -1.131800 2.123858 0.951820 49 1 0 -0.360743 -2.956034 1.714304 50 1 0 0.046794 -1.989560 3.159629 51 1 0 2.134133 2.075429 1.197240 52 1 0 -1.752766 1.052040 3.730942 53 1 0 -0.033833 2.644089 3.479809 54 1 0 -3.614906 -0.125861 2.621810 55 1 0 0.632396 3.652697 0.561157 56 1 0 -3.750271 2.255671 3.074487 57 1 0 1.817218 -4.025592 2.048449 58 1 0 3.884005 2.209745 -2.072366 59 1 0 1.787986 3.469635 -2.209491 60 1 0 -0.686560 3.456598 -1.287783 61 1 0 -3.749427 -1.394016 0.364545 62 1 0 4.102493 -3.999985 1.318516 63 1 0 3.361599 3.993887 0.346493 64 1 0 4.793219 1.499619 0.702246 65 1 0 5.679728 2.759626 -0.201935 66 1 0 2.127431 5.747065 -1.578375 67 1 0 -3.674636 0.799079 -1.749265 68 1 0 -5.543469 1.080165 0.111764 69 1 0 1.750630 -1.925786 -0.988708 70 1 0 3.642969 -1.084700 0.537552 71 1 0 4.864185 -2.134260 2.695821 72 1 0 4.878502 4.880367 -1.002340 73 1 0 6.286991 0.386058 -0.634160 74 1 0 -2.113102 -0.660487 -2.921538 75 1 0 -1.498497 -0.050627 -1.380928 76 1 0 -6.233319 -1.853805 -0.360107 77 1 0 -5.823974 -1.095762 1.870344 78 1 0 4.318742 -3.590822 -1.059943 79 1 0 2.110841 -4.681216 -2.199467 80 1 0 2.512401 -3.190545 -3.108480 81 1 0 6.011346 -2.614234 0.398869 82 1 0 -6.457361 -1.346395 -2.699637 83 1 0 -1.092009 -2.325470 -1.658909 84 1 0 -8.229582 -0.691932 -1.075669 85 1 0 4.528464 -0.949944 -1.691424 86 1 0 0.320723 -3.901020 -3.410886 87 1 0 -5.832068 0.767636 -3.388190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0934326 0.0484043 0.0411371 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6899.6963300419 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.30414735 A.U. after 13 cycles Convg = 0.1325D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.044776069 RMS 0.005654741 Step number 23 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.39D-01 RLast= 8.49D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00190 0.00246 0.00267 0.00362 0.00457 Eigenvalues --- 0.00478 0.00494 0.00535 0.00610 0.00694 Eigenvalues --- 0.00801 0.00825 0.01022 0.01102 0.01210 Eigenvalues --- 0.01227 0.01288 0.01318 0.01327 0.01331 Eigenvalues --- 0.01335 0.01339 0.01343 0.01349 0.01370 Eigenvalues --- 0.01375 0.01399 0.01408 0.01492 0.01539 Eigenvalues --- 0.01945 0.02367 0.02504 0.02630 0.02760 Eigenvalues --- 0.02870 0.02929 0.02967 0.03128 0.03307 Eigenvalues --- 0.03384 0.03843 0.03927 0.04078 0.04197 Eigenvalues --- 0.04291 0.04383 0.04403 0.04496 0.04629 Eigenvalues --- 0.04664 0.04699 0.04719 0.04776 0.04801 Eigenvalues --- 0.04880 0.04923 0.04957 0.05030 0.05096 Eigenvalues --- 0.05102 0.05156 0.05265 0.05283 0.05342 Eigenvalues --- 0.05441 0.05505 0.05578 0.05693 0.05715 Eigenvalues --- 0.05821 0.05865 0.05878 0.05960 0.06077 Eigenvalues --- 0.06090 0.06242 0.06253 0.06401 0.06433 Eigenvalues --- 0.06479 0.06495 0.06632 0.06735 0.06811 Eigenvalues --- 0.06891 0.06904 0.06992 0.07133 0.07170 Eigenvalues --- 0.07258 0.07341 0.07549 0.07755 0.07873 Eigenvalues --- 0.07919 0.08226 0.08565 0.08578 0.09000 Eigenvalues --- 0.09247 0.09280 0.10184 0.10543 0.10638 Eigenvalues --- 0.10673 0.10995 0.11123 0.11270 0.11322 Eigenvalues --- 0.11573 0.12176 0.12460 0.12888 0.13534 Eigenvalues --- 0.13749 0.13831 0.13902 0.14954 0.15296 Eigenvalues --- 0.15554 0.15716 0.15907 0.15975 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16016 Eigenvalues --- 0.16027 0.16075 0.16114 0.16189 0.16283 Eigenvalues --- 0.16504 0.16601 0.16779 0.16986 0.17285 Eigenvalues --- 0.17521 0.17605 0.18205 0.18465 0.18547 Eigenvalues --- 0.18855 0.19304 0.19619 0.19870 0.20017 Eigenvalues --- 0.20351 0.20446 0.20779 0.20922 0.21548 Eigenvalues --- 0.22167 0.23003 0.23308 0.24937 0.25027 Eigenvalues --- 0.25485 0.25660 0.25955 0.26159 0.26520 Eigenvalues --- 0.26627 0.26828 0.26899 0.26913 0.27065 Eigenvalues --- 0.27140 0.27340 0.27441 0.27570 0.27767 Eigenvalues --- 0.27936 0.28247 0.28524 0.31088 0.33614 Eigenvalues --- 0.34176 0.34202 0.34222 0.34280 0.34285 Eigenvalues --- 0.34293 0.34299 0.34308 0.34327 0.34334 Eigenvalues --- 0.34363 0.34374 0.34405 0.34409 0.34416 Eigenvalues --- 0.34439 0.34493 0.34511 0.34547 0.34582 Eigenvalues --- 0.34591 0.34622 0.34648 0.34694 0.34752 Eigenvalues --- 0.34854 0.34917 0.35709 0.36614 0.37320 Eigenvalues --- 0.37649 0.37794 0.37907 0.38098 0.38554 Eigenvalues --- 0.38671 0.38835 0.39017 0.39068 0.39470 Eigenvalues --- 0.40735 0.41085 0.41258 0.41309 0.41329 Eigenvalues --- 0.41410 0.41421 0.41443 0.41491 0.41559 Eigenvalues --- 0.41800 0.42064 0.42151 0.42351 0.42650 Eigenvalues --- 0.49230 0.51078 0.51154 0.51198 0.51208 Eigenvalues --- 0.51220 0.51277 0.51334 0.51347 0.51356 Eigenvalues --- 0.51373 0.51395 0.51467 0.51702 0.54408 Eigenvalues --- 0.59731 0.95691 1.47788 3.77547 20.48589 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.38434 0.61566 Cosine: 0.990 > 0.970 Length: 1.010 GDIIS step was calculated using 2 of the last 23 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.223 Iteration 1 RMS(Cart)= 0.11654462 RMS(Int)= 0.00232280 Iteration 2 RMS(Cart)= 0.00486023 RMS(Int)= 0.00006464 Iteration 3 RMS(Cart)= 0.00001121 RMS(Int)= 0.00006430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006430 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93206 -0.01433 0.00034 -0.00364 -0.00330 2.92875 R2 2.70759 0.00017 -0.00090 0.00222 0.00131 2.70891 R3 2.94172 -0.00270 -0.00071 0.00048 -0.00023 2.94149 R4 2.08546 -0.00108 -0.00022 0.00052 0.00030 2.08576 R5 2.71060 -0.00047 0.00014 -0.00044 -0.00030 2.71030 R6 2.89158 -0.00461 0.00082 -0.00202 -0.00120 2.89038 R7 2.05848 0.00099 0.00111 -0.00469 -0.00357 2.05491 R8 2.63922 -0.00636 -0.00167 0.00402 0.00235 2.64158 R9 2.87532 0.00275 0.00016 0.00198 0.00214 2.87745 R10 2.70748 -0.00057 -0.00037 0.00095 0.00058 2.70806 R11 2.06005 -0.00063 0.00005 -0.00015 -0.00011 2.05995 R12 2.66471 -0.00263 0.00029 -0.00062 -0.00032 2.66440 R13 2.67427 0.00267 0.00013 0.00064 0.00077 2.67505 R14 2.07069 -0.00001 0.00018 -0.00011 0.00007 2.07076 R15 2.07759 -0.00028 0.00001 -0.00058 -0.00056 2.07703 R16 2.69490 -0.00575 0.00014 -0.00159 -0.00133 2.69357 R17 2.93919 0.00332 0.00178 -0.00603 -0.00416 2.93502 R18 2.08461 -0.00004 -0.00034 0.00032 -0.00002 2.08459 R19 2.89311 0.00743 0.00055 -0.00041 0.00014 2.89324 R20 2.67921 -0.00170 -0.00043 0.00075 0.00032 2.67952 R21 2.09076 -0.00002 0.00002 0.00003 0.00005 2.09081 R22 1.83406 0.00030 0.00002 -0.00001 0.00000 1.83406 R23 2.66371 -0.00164 -0.00065 0.00201 0.00136 2.66506 R24 2.06892 -0.00061 -0.00003 -0.00009 -0.00011 2.06881 R25 2.64363 -0.01308 -0.00020 -0.00165 -0.00186 2.64177 R26 2.70725 -0.00705 -0.00065 0.00044 -0.00029 2.70696 R27 2.88839 0.00540 -0.00013 0.00169 0.00157 2.88997 R28 2.69188 0.00099 -0.00077 0.00197 0.00120 2.69308 R29 2.07225 -0.00109 0.00040 -0.00100 -0.00061 2.07164 R30 1.83433 0.00012 -0.00007 0.00021 0.00013 1.83446 R31 2.71471 -0.00215 -0.00051 0.00069 0.00018 2.71489 R32 2.68498 -0.00681 -0.00045 -0.00015 -0.00060 2.68438 R33 2.89624 0.00081 0.00061 -0.00117 -0.00056 2.89569 R34 2.07289 0.00074 -0.00027 0.00165 0.00138 2.07427 R35 2.90066 0.00388 0.00076 0.00156 0.00215 2.90281 R36 2.88217 0.00221 -0.00005 0.00151 0.00146 2.88363 R37 2.07272 -0.00044 -0.00005 -0.00039 -0.00044 2.07227 R38 2.87478 0.00314 0.00014 0.00170 0.00188 2.87666 R39 2.68185 -0.00085 0.00020 -0.00037 -0.00017 2.68168 R40 2.08309 -0.00027 -0.00030 0.00051 0.00021 2.08330 R41 1.83449 0.00059 0.00017 -0.00037 -0.00020 1.83429 R42 2.91302 0.00204 -0.00043 0.00091 0.00047 2.91349 R43 2.90719 0.00072 -0.00011 0.00004 -0.00007 2.90712 R44 2.07505 -0.00029 -0.00014 0.00035 0.00021 2.07526 R45 2.72427 0.00243 0.00045 -0.00104 -0.00058 2.72369 R46 2.88103 0.00430 -0.00002 0.00121 0.00118 2.88220 R47 2.67468 -0.00284 -0.00032 0.00037 0.00005 2.67473 R48 2.08929 0.00018 -0.00016 0.00104 0.00088 2.09017 R49 2.70892 -0.00198 -0.00034 0.00003 -0.00031 2.70861 R50 2.08134 -0.00052 0.00014 -0.00065 -0.00051 2.08083 R51 2.69282 0.00118 -0.00091 0.00198 0.00107 2.69389 R52 2.07799 -0.00077 0.00019 -0.00033 -0.00015 2.07784 R53 2.08349 0.00032 0.00058 -0.00202 -0.00144 2.08205 R54 1.83859 -0.00008 -0.00010 0.00004 -0.00006 1.83853 R55 2.72389 -0.00053 0.00014 -0.00089 -0.00075 2.72313 R56 2.87607 0.00091 -0.00007 0.00077 0.00070 2.87677 R57 2.07585 -0.00001 -0.00002 0.00008 0.00005 2.07590 R58 2.89115 0.00021 0.00029 -0.00025 0.00004 2.89120 R59 2.70061 -0.00053 -0.00017 0.00032 0.00014 2.70075 R60 2.06671 -0.00019 -0.00004 0.00004 0.00000 2.06672 R61 2.91612 0.00565 -0.00022 0.00162 0.00141 2.91752 R62 2.86098 -0.00081 -0.00016 0.00160 0.00144 2.86242 R63 2.07061 0.00110 -0.00046 0.00165 0.00119 2.07180 R64 2.89086 -0.00329 0.00053 -0.00259 -0.00206 2.88879 R65 2.71994 0.00209 -0.00031 0.00175 0.00144 2.72139 R66 2.06137 0.00233 0.00016 0.00064 0.00080 2.06217 R67 1.83710 0.00062 -0.00006 0.00029 0.00023 1.83733 R68 1.82907 0.00031 0.00006 -0.00015 -0.00009 1.82898 R69 1.83077 0.00128 -0.00023 0.00109 0.00087 1.83164 R70 2.65558 0.00082 0.00008 0.00048 0.00056 2.65614 R71 2.68944 -0.00126 -0.00098 0.00241 0.00143 2.69086 R72 2.08109 0.00003 0.00033 -0.00118 -0.00085 2.08024 R73 2.07578 0.00040 -0.00006 0.00036 0.00030 2.07608 R74 2.90515 -0.00029 0.00002 0.00041 0.00043 2.90558 R75 2.67883 -0.00158 -0.00044 0.00082 0.00037 2.67921 R76 2.08975 0.00020 0.00001 0.00003 0.00004 2.08979 R77 1.83639 0.00009 -0.00006 0.00016 0.00010 1.83649 R78 2.67734 -0.00067 0.00032 -0.00159 -0.00127 2.67607 R79 2.09343 -0.00117 -0.00012 -0.00008 -0.00021 2.09322 R80 2.73289 -0.00481 -0.00088 0.00100 0.00012 2.73302 R81 2.07390 0.00065 0.00014 -0.00006 0.00008 2.07398 R82 2.07102 0.00057 0.00006 -0.00009 -0.00003 2.07098 R83 1.83911 -0.00009 0.00005 -0.00022 -0.00017 1.83894 R84 2.66709 -0.00096 -0.00033 0.00051 0.00018 2.66727 R85 2.08209 -0.00019 -0.00003 0.00012 0.00009 2.08218 R86 1.85789 -0.00617 0.00031 -0.00268 -0.00237 1.85552 R87 1.83313 -0.00002 -0.00005 0.00009 0.00004 1.83318 R88 1.84370 0.00109 -0.00039 0.00154 0.00115 1.84485 R89 1.83656 -0.00321 -0.00031 0.00051 0.00020 1.83676 R90 1.83557 0.00009 -0.00009 0.00027 0.00018 1.83575 A1 1.82510 -0.02603 -0.00033 -0.00229 -0.00259 1.82251 A2 2.00642 0.00477 0.00148 -0.00705 -0.00559 2.00083 A3 1.91582 -0.00186 0.00000 -0.00222 -0.00222 1.91360 A4 1.92969 0.02310 -0.00202 0.01426 0.01224 1.94193 A5 1.91014 -0.00187 0.00067 -0.00424 -0.00360 1.90654 A6 1.87560 0.00137 0.00018 0.00138 0.00155 1.87715 A7 1.99809 0.00217 -0.00207 0.00450 0.00239 2.00048 A8 2.00462 -0.02276 -0.00119 0.00508 0.00387 2.00849 A9 1.88175 0.00310 0.00121 -0.00577 -0.00453 1.87722 A10 1.75018 0.01945 0.00296 -0.00102 0.00193 1.75212 A11 1.91109 -0.00156 0.00134 -0.00565 -0.00431 1.90678 A12 1.91448 0.00045 -0.00223 0.00297 0.00075 1.91523 A13 2.09244 0.04122 -0.00077 0.00744 0.00667 2.09912 A14 1.98172 -0.00285 -0.00094 0.00063 -0.00033 1.98139 A15 1.92405 0.00156 -0.00067 0.00320 0.00254 1.92658 A16 1.87596 0.00024 0.00046 -0.00108 -0.00061 1.87535 A17 1.95619 0.00296 -0.00003 -0.00024 -0.00024 1.95595 A18 1.87502 -0.00253 0.00090 -0.00190 -0.00100 1.87402 A19 1.84300 0.00062 0.00045 -0.00096 -0.00051 1.84249 A20 2.03184 -0.00228 -0.00116 0.00091 -0.00024 2.03160 A21 1.94348 -0.04478 0.00016 -0.00457 -0.00447 1.93902 A22 1.89076 0.00335 0.00087 -0.01014 -0.00933 1.88144 A23 1.88378 0.01952 0.00074 0.00960 0.01034 1.89412 A24 1.94559 0.01851 0.00040 -0.00725 -0.00693 1.93866 A25 1.89848 0.00854 -0.00056 0.00752 0.00695 1.90542 A26 1.90034 -0.00442 -0.00165 0.00560 0.00400 1.90434 A27 1.82550 -0.02353 -0.00086 -0.00419 -0.00502 1.82048 A28 1.96853 0.02650 -0.00055 0.00751 0.00713 1.97566 A29 1.92150 -0.00482 0.00148 -0.00706 -0.00560 1.91589 A30 1.94682 0.00127 -0.00040 0.00121 0.00067 1.94749 A31 1.92304 0.00105 -0.00033 0.00040 0.00011 1.92315 A32 1.87877 -0.00096 0.00063 0.00180 0.00236 1.88113 A33 1.89805 -0.00211 0.00008 0.00230 0.00235 1.90039 A34 1.88358 -0.00040 0.00081 -0.00320 -0.00238 1.88119 A35 1.91355 0.00194 0.00000 -0.00092 -0.00091 1.91264 A36 1.98440 0.00125 0.00017 -0.00096 -0.00077 1.98363 A37 1.84536 0.00006 -0.00010 -0.00007 -0.00016 1.84520 A38 1.93808 -0.00068 -0.00098 0.00294 0.00195 1.94003 A39 1.88651 -0.00001 -0.00059 0.00149 0.00091 1.88742 A40 1.88646 -0.00068 0.00056 0.00089 0.00147 1.88793 A41 2.01384 -0.00321 -0.00123 0.00174 0.00050 2.01434 A42 1.82287 0.00049 0.00058 -0.00233 -0.00176 1.82111 A43 1.87859 0.00303 -0.00023 -0.00091 -0.00116 1.87743 A44 1.93813 -0.00001 -0.00001 0.00226 0.00226 1.94039 A45 1.92411 0.00027 0.00036 -0.00146 -0.00110 1.92301 A46 2.08446 0.01689 0.00108 -0.01105 -0.00997 2.07450 A47 2.03083 0.00421 0.00158 -0.00248 -0.00151 2.02932 A48 1.92494 -0.00384 0.00018 0.00035 0.00025 1.92519 A49 1.91324 0.00417 0.00276 -0.01027 -0.00744 1.90580 A50 1.87030 0.00024 -0.00026 0.00265 0.00250 1.87280 A51 1.92732 -0.00213 -0.00019 0.00231 0.00224 1.92956 A52 1.89610 0.00243 -0.00088 -0.00007 -0.00090 1.89520 A53 1.93112 -0.00086 -0.00168 0.00516 0.00343 1.93455 A54 1.88389 -0.00036 -0.00041 0.00141 0.00100 1.88490 A55 2.03527 0.00130 0.00091 -0.00067 0.00024 2.03551 A56 2.02653 -0.01994 -0.00281 -0.00329 -0.00612 2.02042 A57 1.87888 0.00208 0.00078 0.00066 0.00146 1.88034 A58 1.91573 0.00943 0.00223 -0.00291 -0.00066 1.91507 A59 1.90671 0.00691 -0.00125 0.00280 0.00159 1.90830 A60 1.81947 0.00211 0.00040 0.00362 0.00400 1.82347 A61 1.91485 0.00005 0.00073 -0.00082 -0.00009 1.91476 A62 1.96162 -0.00029 -0.00064 0.00535 0.00416 1.96578 A63 1.92705 -0.00786 0.00211 -0.01258 -0.01026 1.91679 A64 1.85613 0.00101 -0.00211 0.00272 0.00075 1.85688 A65 1.98504 0.00747 -0.00032 0.00092 0.00088 1.98592 A66 1.85658 0.00019 0.00068 -0.00120 -0.00049 1.85610 A67 1.86883 -0.00055 0.00009 0.00561 0.00558 1.87441 A68 1.92449 0.00197 -0.00083 0.00559 0.00453 1.92902 A69 1.89588 0.00012 -0.00015 -0.00232 -0.00226 1.89362 A70 1.86864 -0.00081 0.00087 0.00060 0.00140 1.87005 A71 1.95895 0.00013 0.00029 -0.00421 -0.00387 1.95508 A72 1.88013 -0.00161 0.00085 -0.00160 -0.00068 1.87945 A73 1.93376 0.00017 -0.00101 0.00226 0.00121 1.93497 A74 1.84585 0.00051 -0.00083 0.00282 0.00199 1.84784 A75 1.88168 -0.00091 -0.00196 0.00315 0.00120 1.88288 A76 1.91952 -0.00029 0.00083 -0.00100 -0.00016 1.91936 A77 1.91325 0.00074 0.00051 -0.00137 -0.00086 1.91239 A78 1.93956 0.00009 0.00081 -0.00492 -0.00414 1.93542 A79 1.88826 0.00072 0.00009 0.00236 0.00246 1.89073 A80 1.92083 -0.00033 -0.00032 0.00183 0.00153 1.92236 A81 2.00927 -0.00454 -0.00244 0.00566 0.00329 2.01256 A82 1.91395 -0.00309 -0.00049 0.00275 0.00228 1.91623 A83 1.94339 0.00317 -0.00098 0.00129 0.00030 1.94368 A84 1.83605 -0.00087 0.00219 -0.00665 -0.00446 1.83158 A85 1.95125 -0.00274 0.00038 -0.00108 -0.00071 1.95055 A86 1.88911 0.00424 0.00040 -0.00175 -0.00135 1.88776 A87 1.92590 -0.00054 -0.00136 0.00508 0.00372 1.92962 A88 1.87004 -0.00168 0.00010 0.00636 0.00603 1.87607 A89 1.93938 0.00113 0.00045 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-2.98518 -0.00035 0.00136 -0.02069 -0.01928 -3.00446 D142 2.94134 0.00145 -0.00346 0.02957 0.02607 2.96741 D143 0.80875 -0.00121 -0.00249 0.02688 0.02446 0.83321 D144 -1.29387 0.00064 -0.00307 0.03021 0.02711 -1.26676 D145 -3.03148 0.00100 0.00287 -0.01702 -0.01416 -3.04564 D146 1.13959 0.00147 0.00365 -0.02329 -0.01964 1.11995 D147 -0.94724 0.00058 0.00271 -0.01883 -0.01612 -0.96336 D148 -0.92673 0.00012 0.00311 -0.01919 -0.01607 -0.94281 D149 -3.03885 0.00060 0.00390 -0.02545 -0.02155 -3.06040 D150 1.15751 -0.00029 0.00296 -0.02100 -0.01804 1.13947 D151 1.18386 0.00023 0.00328 -0.01841 -0.01514 1.16872 D152 -0.92826 0.00071 0.00406 -0.02468 -0.02062 -0.94888 D153 -3.01508 -0.00018 0.00313 -0.02022 -0.01710 -3.03218 D154 2.98168 -0.00026 -0.00363 0.01291 0.00927 2.99095 D155 -1.11358 -0.00086 -0.00378 0.01209 0.00831 -1.10528 D156 0.90204 -0.00064 -0.00343 0.01147 0.00804 0.91008 D157 0.89942 0.00099 -0.00224 0.01274 0.01050 0.90991 D158 3.08734 0.00040 -0.00239 0.01192 0.00953 3.09686 D159 -1.18023 0.00062 -0.00204 0.01130 0.00926 -1.17097 D160 -1.19191 0.00026 -0.00266 0.01174 0.00908 -1.18283 D161 0.99601 -0.00034 -0.00281 0.01092 0.00811 1.00412 D162 3.01163 -0.00012 -0.00247 0.01031 0.00784 3.01947 D163 1.01519 0.00080 0.00750 -0.01693 -0.00943 1.00576 D164 3.12491 0.00848 0.01066 -0.02234 -0.01167 3.11324 D165 -1.08252 0.00268 0.00825 -0.01566 -0.00741 -1.08992 D166 -1.01643 0.00429 0.00329 -0.00756 -0.00428 -1.02072 D167 3.08496 0.00149 0.00382 -0.00882 -0.00500 3.07996 D168 1.08144 0.00170 0.00386 -0.00955 -0.00569 1.07575 D169 3.10250 0.00438 0.00465 -0.01046 -0.00582 3.09668 D170 0.92071 0.00157 0.00518 -0.01171 -0.00653 0.91417 D171 -1.08281 0.00179 0.00522 -0.01245 -0.00723 -1.09004 D172 0.97773 0.00393 0.00585 -0.01494 -0.00911 0.96863 D173 -1.20405 0.00113 0.00638 -0.01620 -0.00982 -1.21387 D174 3.07561 0.00135 0.00641 -0.01693 -0.01051 3.06510 D175 -2.78739 0.00152 0.00976 -0.03734 -0.02759 -2.81498 D176 -0.63975 -0.00218 0.00868 -0.03361 -0.02493 -0.66468 D177 1.46368 0.00100 0.00850 -0.03307 -0.02457 1.43911 D178 -1.53317 -0.00020 0.00272 0.01338 0.01595 -1.51722 D179 2.71463 0.00039 0.00155 0.00958 0.01131 2.72594 D180 0.63907 0.00002 0.00194 0.01434 0.01625 0.65532 D181 -2.80832 0.00355 -0.01181 0.03679 0.02497 -2.78335 D182 -0.71797 0.00100 -0.01125 0.03276 0.02151 -0.69646 D183 1.38438 -0.00007 -0.01183 0.03361 0.02179 1.40617 D184 1.02406 -0.00060 -0.00138 0.01005 0.00866 1.03272 D185 -3.07755 0.00340 -0.00144 0.01392 0.01247 -3.06507 D186 -1.04433 0.00074 -0.00128 0.01267 0.01139 -1.03294 D187 0.97047 0.00034 0.00132 0.00430 0.00563 0.97610 D188 3.10754 -0.00188 -0.00039 0.00835 0.00795 3.11550 D189 -1.17601 -0.00022 -0.00026 0.01044 0.01018 -1.16583 D190 -1.16771 0.00033 0.00123 0.00337 0.00461 -1.16310 D191 0.96937 -0.00189 -0.00048 0.00741 0.00694 0.97630 D192 2.96900 -0.00023 -0.00035 0.00950 0.00916 2.97815 D193 3.06099 0.00156 0.00173 0.00175 0.00348 3.06448 D194 -1.08512 -0.00066 0.00002 0.00580 0.00581 -1.07931 D195 0.91451 0.00099 0.00015 0.00789 0.00804 0.92254 D196 -0.90678 -0.00037 0.00022 -0.00010 0.00012 -0.90665 D197 -3.07890 -0.00024 0.00005 -0.00025 -0.00019 -3.07909 D198 1.10521 -0.00021 0.00037 -0.00092 -0.00055 1.10466 D199 -3.09657 -0.00015 0.00030 0.00093 0.00123 -3.09534 D200 1.01449 -0.00003 0.00014 0.00078 0.00092 1.01541 D201 -1.08458 0.00001 0.00045 0.00011 0.00056 -1.08403 D202 1.17689 -0.00027 -0.00019 0.00166 0.00146 1.17836 D203 -0.99523 -0.00014 -0.00036 0.00151 0.00115 -0.99408 D204 -3.09430 -0.00011 -0.00005 0.00084 0.00079 -3.09352 D205 -1.28227 -0.00026 0.00120 0.00308 0.00429 -1.27798 D206 0.89159 -0.00041 0.00158 0.00008 0.00166 0.89324 D207 2.94145 -0.00023 0.00157 0.00137 0.00294 2.94439 D208 -0.95154 -0.00193 -0.00205 0.00193 -0.00014 -0.95168 D209 -3.12675 0.00159 0.00211 -0.01303 -0.01093 -3.13768 D210 1.08011 0.00070 -0.00002 -0.00358 -0.00360 1.07651 D211 -3.02376 -0.00351 -0.00262 0.00036 -0.00227 -3.02603 D212 1.08422 0.00002 0.00154 -0.01459 -0.01306 1.07116 D213 -0.99211 -0.00087 -0.00059 -0.00515 -0.00574 -0.99784 D214 1.17446 -0.00252 -0.00414 0.00421 0.00008 1.17453 D215 -1.00075 0.00100 0.00002 -0.01074 -0.01071 -1.01147 D216 -3.07708 0.00011 -0.00211 -0.00129 -0.00339 -3.08046 D217 1.42794 -0.00474 -0.00325 -0.02675 -0.03001 1.39793 D218 -0.70381 -0.00213 -0.00289 -0.02350 -0.02640 -0.73021 D219 -2.78578 -0.00342 -0.00413 -0.01873 -0.02287 -2.80865 D220 -2.74332 0.00034 -0.00362 -0.02470 -0.02831 -2.77163 D221 1.40811 0.00295 -0.00326 -0.02144 -0.02470 1.38341 D222 -0.67385 0.00166 -0.00450 -0.01668 -0.02117 -0.69502 D223 -0.66817 -0.00056 -0.00077 -0.03284 -0.03361 -0.70177 D224 -2.79992 0.00205 -0.00042 -0.02958 -0.03000 -2.82991 D225 1.40130 0.00076 -0.00166 -0.02481 -0.02647 1.37483 D226 0.97728 -0.00100 -0.00240 0.00705 0.00467 0.98194 D227 3.09989 -0.00067 -0.00240 0.01215 0.00975 3.10963 D228 -1.06748 -0.00174 -0.00343 0.01222 0.00879 -1.05869 D229 3.12478 0.00205 -0.00125 0.00426 0.00302 3.12780 D230 -1.03580 0.00237 -0.00125 0.00936 0.00811 -1.02769 D231 1.08002 0.00131 -0.00229 0.00943 0.00715 1.08717 D232 -1.12437 0.00053 -0.00300 0.01051 0.00751 -1.11686 D233 0.99824 0.00085 -0.00300 0.01560 0.01259 1.01083 D234 3.11406 -0.00021 -0.00404 0.01568 0.01163 3.12570 D235 1.18105 0.00278 -0.00713 0.02203 0.01490 1.19595 D236 -0.96644 -0.00245 -0.00862 0.02695 0.01833 -0.94812 D237 -3.04578 0.00126 -0.00708 0.02119 0.01411 -3.03167 D238 -1.04919 -0.00000 -0.00064 0.00354 0.00290 -1.04629 D239 1.07332 0.00012 -0.00016 0.00176 0.00160 1.07492 D240 -3.11275 -0.00021 -0.00058 0.00286 0.00228 -3.11048 D241 -3.13304 -0.00332 -0.01587 0.07203 0.05616 -3.07688 D242 1.05480 -0.00033 -0.01275 0.06293 0.05018 1.10498 D243 -1.03851 -0.00157 -0.01251 0.06081 0.04830 -0.99021 D244 0.96983 -0.00064 0.00096 -0.00744 -0.00649 0.96334 D245 -1.20355 -0.00046 0.00055 -0.00597 -0.00542 -1.20897 D246 2.96919 -0.00015 0.00125 -0.00801 -0.00677 2.96242 D247 3.08848 -0.00019 0.00130 -0.00792 -0.00662 3.08186 D248 0.91510 -0.00001 0.00090 -0.00645 -0.00555 0.90955 D249 -1.19534 0.00030 0.00159 -0.00849 -0.00690 -1.20224 D250 -1.07088 -0.00042 0.00075 -0.00612 -0.00536 -1.07624 D251 3.03892 -0.00023 0.00035 -0.00464 -0.00429 3.03463 D252 0.92848 0.00008 0.00104 -0.00669 -0.00564 0.92284 D253 2.92884 -0.00017 0.00173 0.00375 0.00548 2.93432 D254 0.78806 0.00010 0.00170 0.00266 0.00436 0.79242 D255 -1.28386 -0.00010 0.00189 0.00229 0.00417 -1.27969 D256 2.08172 -0.00299 0.01612 -0.01046 0.00568 2.08740 D257 -0.03733 0.00092 0.01771 -0.01770 -0.00003 -0.03735 D258 -2.13391 -0.00079 0.01812 -0.01883 -0.00071 -2.13461 D259 -3.09673 0.00150 0.01005 -0.05264 -0.04258 -3.13931 D260 -0.97570 -0.00258 0.01013 -0.05745 -0.04732 -1.02302 D261 1.12785 0.00125 0.00981 -0.05490 -0.04509 1.08275 D262 0.95988 -0.00002 0.00157 -0.00404 -0.00246 0.95742 D263 3.11227 0.00030 0.00139 -0.00324 -0.00186 3.11042 D264 -1.06870 0.00005 0.00117 -0.00248 -0.00131 -1.07001 Item Value Threshold Converged? Maximum Force 0.044776 0.002500 NO RMS Force 0.005655 0.001667 NO Maximum Displacement 0.863610 0.010000 NO RMS Displacement 0.117739 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103714 0.577676 1.626333 2 6 0 -0.647352 -0.770377 1.482709 3 8 0 0.838509 0.709147 0.402532 4 6 0 -0.815686 1.810241 1.867971 5 8 0 -1.891403 -0.839837 2.193009 6 6 0 0.075784 -1.981588 2.073876 7 6 0 1.737072 1.765985 0.230210 8 6 0 -2.065466 1.487214 2.675599 9 8 0 -0.065813 2.887045 2.443992 10 6 0 -2.753638 0.267410 2.057069 11 8 0 1.444417 -1.984361 1.712370 12 8 0 2.740917 1.237617 -0.632824 13 6 0 1.078114 3.037402 -0.371068 14 8 0 -2.878680 2.648564 2.698220 15 8 0 -3.104286 0.602427 0.732784 16 6 0 2.042522 -3.192980 1.343836 17 6 0 3.847766 2.100166 -0.920642 18 6 0 2.065287 3.765360 -1.284489 19 8 0 -0.090237 2.661651 -1.095447 20 6 0 -3.974489 -0.311604 0.046288 21 8 0 1.745195 -3.654766 0.033797 22 6 0 3.558720 -3.027639 1.491631 23 6 0 3.490360 3.587448 -0.779719 24 6 0 5.060763 1.677965 -0.096681 25 8 0 1.691711 5.132714 -1.352259 26 6 0 -3.671185 -0.211590 -1.462025 27 6 0 -5.443118 0.043686 0.335275 28 6 0 2.204246 -2.806809 -1.037474 29 6 0 4.078748 -2.062438 0.431357 30 8 0 3.906848 -2.609074 2.798149 31 8 0 4.324707 4.402605 -1.612682 32 8 0 5.626067 0.543349 -0.748800 33 8 0 -4.606947 -1.015451 -2.206803 34 6 0 -2.267620 -0.654841 -1.850606 35 6 0 -6.372935 -0.783186 -0.554944 36 8 0 -5.766898 -0.097798 1.720082 37 6 0 3.731385 -2.593945 -0.959223 38 6 0 1.830456 -3.484920 -2.339337 39 8 0 5.489215 -1.843482 0.622451 40 6 0 -5.955030 -0.659315 -2.029436 41 8 0 -2.003510 -1.983589 -1.412095 42 8 0 -7.704248 -0.360971 -0.311165 43 8 0 4.132531 -1.753086 -2.025723 44 8 0 0.437269 -3.242986 -2.642874 45 8 0 -6.238072 0.657364 -2.451879 46 1 0 0.811659 0.519763 2.471134 47 1 0 -0.829936 -0.932873 0.423125 48 1 0 -1.142614 2.170432 0.892447 49 1 0 -0.429561 -2.883535 1.710697 50 1 0 -0.008237 -1.938264 3.168920 51 1 0 2.178280 2.042989 1.202563 52 1 0 -1.776981 1.181756 3.699128 53 1 0 -0.032129 2.751940 3.404497 54 1 0 -3.646701 -0.013015 2.624797 55 1 0 0.822745 3.698794 0.465079 56 1 0 -3.761822 2.390325 3.007635 57 1 0 1.691683 -3.996485 2.004244 58 1 0 4.097367 1.941437 -1.976595 59 1 0 1.999998 3.290789 -2.277405 60 1 0 -0.509394 3.492154 -1.372507 61 1 0 -3.762191 -1.338037 0.373954 62 1 0 3.976799 -4.029635 1.280443 63 1 0 3.553264 3.925042 0.266492 64 1 0 4.741563 1.440661 0.928403 65 1 0 5.799656 2.493976 -0.051194 66 1 0 2.426998 5.582677 -1.803301 67 1 0 -3.776535 0.840956 -1.758320 68 1 0 -5.603145 1.103788 0.119251 69 1 0 1.722627 -1.822942 -0.992464 70 1 0 3.619599 -1.082309 0.570523 71 1 0 4.805237 -2.246673 2.715232 72 1 0 5.133768 4.621341 -1.128622 73 1 0 6.183214 0.029128 -0.144952 74 1 0 -2.177999 -0.565490 -2.944121 75 1 0 -1.572463 0.072851 -1.409954 76 1 0 -6.241911 -1.850323 -0.296105 77 1 0 -5.814668 -1.048543 1.915652 78 1 0 4.227144 -3.578495 -1.068102 79 1 0 2.029392 -4.561540 -2.262986 80 1 0 2.452165 -3.052807 -3.131667 81 1 0 5.946214 -2.675235 0.407253 82 1 0 -6.505441 -1.393173 -2.639806 83 1 0 -1.068581 -2.174653 -1.643448 84 1 0 -8.272999 -0.741172 -0.998927 85 1 0 4.543841 -0.941074 -1.672829 86 1 0 0.263234 -3.702748 -3.481360 87 1 0 -5.941971 0.725654 -3.374567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0962936 0.0478610 0.0412046 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6918.0185181777 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.30896764 A.U. after 12 cycles Convg = 0.3249D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025575515 RMS 0.003806025 Step number 24 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.15D-01 RLast= 4.24D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00222 0.00243 0.00267 0.00421 0.00460 Eigenvalues --- 0.00481 0.00495 0.00532 0.00610 0.00703 Eigenvalues --- 0.00802 0.00854 0.01012 0.01104 0.01183 Eigenvalues --- 0.01226 0.01292 0.01319 0.01329 0.01331 Eigenvalues --- 0.01334 0.01339 0.01342 0.01349 0.01353 Eigenvalues --- 0.01373 0.01394 0.01446 0.01484 0.01674 Eigenvalues --- 0.02063 0.02358 0.02512 0.02619 0.02759 Eigenvalues --- 0.02868 0.02932 0.03044 0.03206 0.03374 Eigenvalues --- 0.03397 0.03880 0.03933 0.04119 0.04213 Eigenvalues --- 0.04311 0.04375 0.04407 0.04509 0.04640 Eigenvalues --- 0.04676 0.04697 0.04707 0.04779 0.04815 Eigenvalues --- 0.04918 0.04925 0.04965 0.05013 0.05082 Eigenvalues --- 0.05111 0.05144 0.05265 0.05310 0.05331 Eigenvalues --- 0.05432 0.05540 0.05589 0.05658 0.05759 Eigenvalues --- 0.05805 0.05837 0.05858 0.05982 0.06091 Eigenvalues --- 0.06154 0.06195 0.06256 0.06404 0.06452 Eigenvalues --- 0.06492 0.06506 0.06636 0.06758 0.06867 Eigenvalues --- 0.06886 0.06963 0.07109 0.07141 0.07218 Eigenvalues --- 0.07281 0.07302 0.07640 0.07748 0.07912 Eigenvalues --- 0.08034 0.08250 0.08501 0.08806 0.09004 Eigenvalues --- 0.09232 0.09310 0.10216 0.10559 0.10673 Eigenvalues --- 0.10698 0.10983 0.11118 0.11275 0.11278 Eigenvalues --- 0.11576 0.12158 0.12528 0.13390 0.13737 Eigenvalues --- 0.13806 0.13897 0.14473 0.14918 0.15369 Eigenvalues --- 0.15564 0.15747 0.15927 0.15995 0.15999 Eigenvalues --- 0.16001 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16070 0.16103 0.16155 0.16246 0.16285 Eigenvalues --- 0.16473 0.16702 0.16935 0.17055 0.17365 Eigenvalues --- 0.17552 0.17583 0.18251 0.18502 0.18603 Eigenvalues --- 0.18807 0.19287 0.19594 0.19919 0.20027 Eigenvalues --- 0.20187 0.20585 0.20759 0.21222 0.21664 Eigenvalues --- 0.22508 0.22800 0.23796 0.25022 0.25302 Eigenvalues --- 0.25451 0.25834 0.26022 0.26284 0.26503 Eigenvalues --- 0.26610 0.26823 0.26895 0.26980 0.27063 Eigenvalues --- 0.27258 0.27396 0.27450 0.27520 0.27636 Eigenvalues --- 0.27853 0.28522 0.29279 0.32259 0.33496 Eigenvalues --- 0.34186 0.34202 0.34255 0.34285 0.34285 Eigenvalues --- 0.34295 0.34308 0.34318 0.34328 0.34335 Eigenvalues --- 0.34370 0.34390 0.34405 0.34412 0.34418 Eigenvalues --- 0.34483 0.34506 0.34529 0.34559 0.34583 Eigenvalues --- 0.34590 0.34617 0.34660 0.34689 0.34729 Eigenvalues --- 0.34881 0.35302 0.35534 0.36723 0.37448 Eigenvalues --- 0.37773 0.37786 0.37975 0.38335 0.38551 Eigenvalues --- 0.38608 0.38834 0.39013 0.39186 0.39507 Eigenvalues --- 0.39874 0.41163 0.41196 0.41312 0.41371 Eigenvalues --- 0.41407 0.41426 0.41435 0.41515 0.41680 Eigenvalues --- 0.41897 0.42054 0.42164 0.42326 0.43021 Eigenvalues --- 0.48258 0.51077 0.51130 0.51188 0.51207 Eigenvalues --- 0.51220 0.51280 0.51327 0.51346 0.51358 Eigenvalues --- 0.51373 0.51395 0.51472 0.51677 0.53103 Eigenvalues --- 0.63059 0.95088 1.95387 4.13678 20.81558 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.679 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.73047 -0.43275 0.70228 Cosine: 0.946 > 0.840 Length: 0.712 GDIIS step was calculated using 3 of the last 24 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.12455412 RMS(Int)= 0.00256572 Iteration 2 RMS(Cart)= 0.00603450 RMS(Int)= 0.00003515 Iteration 3 RMS(Cart)= 0.00001437 RMS(Int)= 0.00003453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003453 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92875 -0.00780 0.00131 -0.00528 -0.00397 2.92478 R2 2.70891 0.00009 -0.00248 0.00291 0.00044 2.70934 R3 2.94149 -0.00357 -0.00177 -0.00179 -0.00358 2.93791 R4 2.08576 -0.00093 -0.00061 -0.00035 -0.00095 2.08480 R5 2.71030 0.00130 0.00041 0.00139 0.00180 2.71210 R6 2.89038 0.00311 0.00224 -0.00141 0.00083 2.89121 R7 2.05491 0.00255 0.00331 -0.00350 -0.00019 2.05472 R8 2.64158 -0.00531 -0.00455 0.00275 -0.00180 2.63977 R9 2.87745 0.00133 0.00011 0.00279 0.00290 2.88035 R10 2.70806 -0.00147 -0.00102 0.00022 -0.00080 2.70726 R11 2.05995 -0.00016 0.00013 -0.00065 -0.00052 2.05943 R12 2.66440 -0.00180 0.00078 -0.00188 -0.00107 2.66333 R13 2.67505 0.00414 0.00023 0.00333 0.00356 2.67861 R14 2.07076 0.00007 0.00046 -0.00050 -0.00004 2.07072 R15 2.07703 -0.00035 0.00011 -0.00047 -0.00036 2.07667 R16 2.69357 -0.00208 0.00052 -0.00019 0.00034 2.69392 R17 2.93502 0.00404 0.00508 -0.00389 0.00119 2.93621 R18 2.08459 0.00032 -0.00087 0.00197 0.00110 2.08569 R19 2.89324 0.00496 0.00138 0.00132 0.00269 2.89594 R20 2.67952 -0.00196 -0.00114 -0.00020 -0.00134 2.67818 R21 2.09081 -0.00005 0.00005 0.00016 0.00021 2.09102 R22 1.83406 0.00026 0.00004 -0.00020 -0.00016 1.83391 R23 2.66506 -0.00127 -0.00183 0.00022 -0.00161 2.66345 R24 2.06881 -0.00078 -0.00006 -0.00076 -0.00082 2.06799 R25 2.64177 -0.00701 -0.00027 -0.00592 -0.00619 2.63558 R26 2.70696 -0.00270 -0.00161 0.00238 0.00075 2.70771 R27 2.88997 0.00157 -0.00053 0.00144 0.00091 2.89088 R28 2.69308 -0.00001 -0.00212 0.00282 0.00070 2.69378 R29 2.07164 -0.00028 0.00109 -0.00142 -0.00033 2.07131 R30 1.83446 -0.00000 -0.00020 0.00024 0.00004 1.83450 R31 2.71489 -0.00115 -0.00133 -0.00052 -0.00185 2.71304 R32 2.68438 -0.00678 -0.00107 -0.00571 -0.00672 2.67766 R33 2.89569 -0.00001 0.00163 -0.00016 0.00144 2.89713 R34 2.07427 0.00017 -0.00087 0.00176 0.00089 2.07515 R35 2.90281 0.00214 0.00163 0.00204 0.00366 2.90647 R36 2.88363 -0.00309 -0.00032 0.00082 0.00050 2.88414 R37 2.07227 -0.00047 -0.00008 -0.00065 -0.00072 2.07155 R38 2.87666 0.00195 0.00012 0.00227 0.00241 2.87906 R39 2.68168 -0.00080 0.00054 -0.00125 -0.00071 2.68098 R40 2.08330 -0.00046 -0.00078 0.00088 0.00010 2.08340 R41 1.83429 0.00069 0.00046 -0.00009 0.00036 1.83465 R42 2.91349 0.00168 -0.00117 0.00194 0.00080 2.91429 R43 2.90712 0.00121 -0.00028 0.00258 0.00232 2.90943 R44 2.07526 -0.00041 -0.00039 -0.00017 -0.00056 2.07470 R45 2.72369 0.00454 0.00122 -0.00339 -0.00210 2.72159 R46 2.88220 -0.00376 -0.00021 0.00403 0.00375 2.88596 R47 2.67473 -0.00286 -0.00082 -0.00088 -0.00170 2.67304 R48 2.09017 -0.00001 -0.00052 0.00082 0.00030 2.09047 R49 2.70861 -0.00171 -0.00082 -0.00099 -0.00181 2.70680 R50 2.08083 -0.00017 0.00042 -0.00066 -0.00024 2.08059 R51 2.69389 -0.00167 -0.00246 0.00084 -0.00162 2.69228 R52 2.07784 -0.00032 0.00049 -0.00062 -0.00013 2.07771 R53 2.08205 0.00087 0.00166 -0.00200 -0.00034 2.08171 R54 1.83853 -0.00019 -0.00024 0.00016 -0.00008 1.83845 R55 2.72313 -0.00056 0.00045 -0.00065 -0.00020 2.72293 R56 2.87677 -0.00000 -0.00027 0.00050 0.00023 2.87700 R57 2.07590 0.00007 -0.00007 0.00027 0.00020 2.07610 R58 2.89120 0.00041 0.00073 -0.00044 0.00028 2.89148 R59 2.70075 -0.00060 -0.00046 0.00012 -0.00034 2.70041 R60 2.06672 -0.00019 -0.00010 -0.00009 -0.00019 2.06653 R61 2.91752 0.00800 -0.00075 0.00217 0.00146 2.91899 R62 2.86242 -0.00183 -0.00060 0.00038 -0.00022 2.86220 R63 2.07180 0.00070 -0.00133 0.00310 0.00177 2.07357 R64 2.88879 -0.00421 0.00162 0.00222 0.00379 2.89258 R65 2.72139 0.00309 -0.00098 0.00511 0.00413 2.72552 R66 2.06217 0.00124 0.00031 0.00128 0.00158 2.06376 R67 1.83733 0.00032 -0.00018 0.00035 0.00016 1.83749 R68 1.82898 0.00052 0.00016 -0.00007 0.00009 1.82907 R69 1.83164 0.00076 -0.00069 0.00219 0.00150 1.83313 R70 2.65614 0.00076 0.00012 -0.00008 0.00002 2.65616 R71 2.69086 -0.00233 -0.00269 -0.00034 -0.00303 2.68784 R72 2.08024 0.00032 0.00096 -0.00094 0.00002 2.08026 R73 2.07608 0.00042 -0.00019 0.00108 0.00089 2.07697 R74 2.90558 -0.00033 -0.00002 -0.00039 -0.00043 2.90515 R75 2.67921 -0.00184 -0.00117 -0.00001 -0.00118 2.67802 R76 2.08979 0.00022 0.00003 0.00034 0.00036 2.09015 R77 1.83649 0.00007 -0.00017 0.00016 -0.00001 1.83648 R78 2.67607 -0.00286 0.00098 -0.00640 -0.00542 2.67065 R79 2.09322 -0.00071 -0.00029 -0.00034 -0.00063 2.09260 R80 2.73302 -0.00583 -0.00224 -0.00330 -0.00554 2.72747 R81 2.07398 0.00084 0.00034 0.00038 0.00073 2.07471 R82 2.07098 0.00035 0.00015 0.00007 0.00023 2.07121 R83 1.83894 0.00005 0.00015 -0.00044 -0.00029 1.83865 R84 2.66727 -0.00105 -0.00085 0.00009 -0.00077 2.66650 R85 2.08218 -0.00026 -0.00010 0.00002 -0.00008 2.08210 R86 1.85552 -0.00553 0.00111 -0.00565 -0.00454 1.85097 R87 1.83318 -0.00004 -0.00013 0.00008 -0.00004 1.83313 R88 1.84485 0.00198 -0.00116 0.00312 0.00197 1.84682 R89 1.83676 -0.00338 -0.00080 -0.00150 -0.00231 1.83446 R90 1.83575 -0.00000 -0.00024 0.00031 0.00007 1.83582 A1 1.82251 -0.01407 -0.00048 -0.00413 -0.00465 1.81786 A2 2.00083 0.00433 0.00450 -0.00570 -0.00120 1.99963 A3 1.91360 0.00011 0.00031 -0.00104 -0.00071 1.91289 A4 1.94193 0.00440 -0.00679 0.01568 0.00890 1.95083 A5 1.90654 0.00593 0.00220 -0.00569 -0.00350 1.90304 A6 1.87715 -0.00055 0.00024 0.00055 0.00081 1.87796 A7 2.00048 0.00043 -0.00557 0.00710 0.00149 2.00197 A8 2.00849 0.00067 -0.00355 0.00131 -0.00228 2.00621 A9 1.87722 -0.00469 0.00368 -0.00580 -0.00209 1.87513 A10 1.75212 0.00060 0.00727 0.00313 0.01043 1.76254 A11 1.90678 0.00218 0.00400 -0.00798 -0.00403 1.90275 A12 1.91523 0.00146 -0.00577 0.00230 -0.00346 1.91177 A13 2.09912 0.02558 -0.00284 -0.00999 -0.01283 2.08629 A14 1.98139 -0.00188 -0.00233 0.00176 -0.00059 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0.01049 0.00286 3.09390 D52 -2.41600 0.01556 0.03725 0.00204 0.03932 -2.37668 D53 -0.32182 0.01397 0.04372 -0.01001 0.03369 -0.28813 D54 1.77890 0.00992 0.03755 -0.01257 0.02496 1.80386 D55 -3.08162 0.00683 -0.00940 0.04542 0.03599 -3.04563 D56 1.06267 0.00131 -0.00502 0.03026 0.02521 1.08788 D57 -1.02636 0.00241 -0.00535 0.03326 0.02790 -0.99847 D58 -2.54219 0.00596 0.01638 -0.04040 -0.02398 -2.56617 D59 -0.41841 0.00455 0.02102 -0.04332 -0.02231 -0.44071 D60 1.67950 0.00540 0.01926 -0.03899 -0.01970 1.65980 D61 -0.49494 -0.00219 0.01219 -0.03168 -0.01947 -0.51442 D62 1.62884 -0.00360 0.01683 -0.03460 -0.01780 1.61104 D63 -2.55644 -0.00275 0.01507 -0.03027 -0.01519 -2.57164 D64 1.61874 0.00061 0.01128 -0.03595 -0.02466 1.59407 D65 -2.54067 -0.00080 0.01593 -0.03887 -0.02299 -2.56366 D66 -0.44276 0.00005 0.01417 -0.03453 -0.02038 -0.46315 D67 1.12807 0.00027 -0.00022 -0.00819 -0.00842 1.11965 D68 -1.05861 0.00246 0.00319 0.00174 0.00494 -1.05368 D69 3.11775 0.00147 0.00235 -0.00351 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-2.48855 D88 -0.56271 0.00271 -0.01105 0.02305 0.01197 -0.55074 D89 -2.71270 0.00134 -0.01082 0.02222 0.01138 -2.70131 D90 1.48041 0.00174 -0.00867 0.02130 0.01261 1.49302 D91 -2.67235 0.00001 -0.02090 0.03000 0.00908 -2.66327 D92 1.46085 -0.00136 -0.02067 0.02917 0.00849 1.46933 D93 -0.62923 -0.00097 -0.01852 0.02825 0.00971 -0.61952 D94 1.48498 0.00190 -0.01325 0.02435 0.01109 1.49607 D95 -0.66501 0.00053 -0.01302 0.02352 0.01049 -0.65451 D96 -2.75509 0.00093 -0.01087 0.02260 0.01172 -2.74337 D97 3.04533 0.00062 0.02719 -0.02568 0.00158 3.04692 D98 -1.11672 0.00022 0.03256 -0.03109 0.00143 -1.11529 D99 0.98579 -0.00044 0.02637 -0.02892 -0.00259 0.98320 D100 -2.64385 -0.00173 -0.01169 0.01117 -0.00049 -2.64433 D101 1.52646 -0.00068 -0.01293 0.02092 0.00795 1.53440 D102 -0.58893 -0.00042 -0.01396 0.01292 -0.00103 -0.58997 D103 1.10968 0.00541 -0.02424 0.00081 -0.02340 1.08629 D104 -1.01714 -0.00111 -0.01956 0.00289 -0.01672 -1.03385 D105 -3.06560 0.00201 -0.02039 -0.00355 -0.02393 -3.08953 D106 -1.20433 0.01230 0.01237 0.01098 0.02339 -1.18094 D107 0.96545 0.00976 0.01085 0.01258 0.02344 0.98889 D108 3.05372 0.00952 0.00843 0.01162 0.02008 3.07380 D109 1.00476 -0.00169 0.00350 -0.01097 -0.00747 0.99729 D110 -3.10864 -0.00423 0.00198 -0.00937 -0.00742 -3.11606 D111 -1.02038 -0.00446 -0.00044 -0.01033 -0.01078 -1.03116 D112 2.99487 0.00322 0.00322 -0.00209 0.00115 2.99602 D113 -1.11854 0.00068 0.00170 -0.00048 0.00120 -1.11733 D114 0.96973 0.00045 -0.00071 -0.00145 -0.00215 0.96757 D115 -0.64775 -0.00192 -0.00126 0.01332 0.01208 -0.63568 D116 -2.67832 -0.00179 -0.00656 0.01814 0.01158 -2.66673 D117 1.44823 -0.00141 -0.00263 0.01682 0.01418 1.46242 D118 -2.84375 0.00003 -0.00790 0.02582 0.01792 -2.82583 D119 1.40887 0.00016 -0.01320 0.03064 0.01743 1.42630 D120 -0.74776 0.00054 -0.00927 0.02932 0.02003 -0.72773 D121 1.37963 -0.00098 -0.00790 0.02076 0.01286 1.39249 D122 -0.65093 -0.00085 -0.01320 0.02558 0.01237 -0.63856 D123 -2.80757 -0.00047 -0.00926 0.02425 0.01497 -2.79260 D124 1.37103 -0.00347 -0.03293 0.01785 -0.01504 1.35599 D125 -0.74154 -0.00088 -0.03321 0.02325 -0.00992 -0.75146 D126 -2.82402 -0.00196 -0.02873 0.01902 -0.00964 -2.83366 D127 -2.69049 -0.00250 -0.03097 0.01196 -0.01908 -2.70957 D128 1.48012 0.00009 -0.03126 0.01735 -0.01396 1.46616 D129 -0.60236 -0.00099 -0.02678 0.01313 -0.01368 -0.61603 D130 -0.64126 -0.00030 -0.02965 0.01560 -0.01406 -0.65532 D131 -2.75383 0.00229 -0.02993 0.02099 -0.00894 -2.76277 D132 1.44688 0.00121 -0.02545 0.01677 -0.00866 1.43822 D133 1.15441 -0.00075 0.00730 -0.01509 -0.00787 1.14654 D134 -3.04599 -0.00078 0.01036 -0.01719 -0.00688 -3.05286 D135 -0.96716 -0.00083 0.00828 -0.01903 -0.01079 -0.97795 D136 -3.01488 0.00026 0.00615 -0.01306 -0.00695 -3.02184 D137 -0.93209 0.00024 0.00921 -0.01516 -0.00596 -0.93806 D138 1.14673 0.00018 0.00712 -0.01700 -0.00988 1.13685 D139 -0.88289 -0.00047 0.00508 -0.01641 -0.01138 -0.89428 D140 1.19990 -0.00049 0.00813 -0.01852 -0.01039 1.18950 D141 -3.00446 -0.00054 0.00605 -0.02035 -0.01431 -3.01877 D142 2.96741 0.00149 -0.01229 0.02510 0.01281 2.98022 D143 0.83321 -0.00141 -0.00962 0.02062 0.01102 0.84423 D144 -1.26676 0.00049 -0.01145 0.02653 0.01506 -1.25170 D145 -3.04564 0.00193 0.00919 -0.00384 0.00531 -3.04033 D146 1.11995 0.00357 0.01191 -0.00502 0.00687 1.12682 D147 -0.96336 0.00154 0.00906 -0.00492 0.00412 -0.95924 D148 -0.94281 0.00048 0.01007 -0.01095 -0.00088 -0.94368 D149 -3.06040 0.00212 0.01280 -0.01212 0.00069 -3.05972 D150 1.13947 0.00009 0.00995 -0.01202 -0.00206 1.13741 D151 1.16872 0.00013 0.01037 -0.00489 0.00548 1.17420 D152 -0.94888 0.00177 0.01310 -0.00607 0.00705 -0.94183 D153 -3.03218 -0.00026 0.01025 -0.00597 0.00430 -3.02789 D154 2.99095 -0.00019 -0.01048 -0.00427 -0.01474 2.97621 D155 -1.10528 -0.00105 -0.01073 -0.00542 -0.01615 -1.12143 D156 0.91008 -0.00060 -0.00981 -0.00528 -0.01511 0.89497 D157 0.90991 0.00071 -0.00709 0.00632 -0.00074 0.90917 D158 3.09686 -0.00014 -0.00734 0.00517 -0.00215 3.09471 D159 -1.17097 0.00031 -0.00643 0.00530 -0.00111 -1.17208 D160 -1.18283 0.00055 -0.00799 0.00165 -0.00633 -1.18916 D161 1.00412 -0.00031 -0.00824 0.00050 -0.00773 0.99639 D162 3.01947 0.00014 -0.00732 0.00064 -0.00669 3.01278 D163 1.00576 0.00407 0.02033 0.00384 0.02424 1.03000 D164 3.11324 0.01008 0.02867 0.00469 0.03340 -3.13655 D165 -1.08992 0.00445 0.02197 0.00851 0.03054 -1.05939 D166 -1.02072 0.00485 0.00895 0.02275 0.03171 -0.98901 D167 3.07996 0.00174 0.01039 0.02305 0.03348 3.11345 D168 1.07575 0.00205 0.01059 0.02495 0.03554 1.11129 D169 3.09668 0.00456 0.01260 0.02100 0.03359 3.13027 D170 0.91417 0.00145 0.01404 0.02130 0.03537 0.94955 D171 -1.09004 0.00175 0.01423 0.02320 0.03742 -1.05261 D172 0.96863 0.00470 0.01608 0.02134 0.03742 1.00605 D173 -1.21387 0.00159 0.01753 0.02165 0.03920 -1.17468 D174 3.06510 0.00190 0.01772 0.02354 0.04125 3.10635 D175 -2.81498 -0.00017 0.02851 -0.03537 -0.00685 -2.82183 D176 -0.66468 -0.00029 0.02541 -0.02653 -0.00114 -0.66582 D177 1.43911 0.00112 0.02490 -0.02996 -0.00505 1.43406 D178 -1.51722 -0.00087 0.00479 -0.00336 0.00141 -1.51580 D179 2.72594 0.00135 0.00243 -0.00358 -0.00111 2.72483 D180 0.65532 -0.00027 0.00274 -0.00159 0.00113 0.65646 D181 -2.78335 0.00532 -0.03338 0.14092 0.10753 -2.67583 D182 -0.69646 0.00131 -0.03150 0.13204 0.10054 -0.59593 D183 1.40617 0.00350 -0.03301 0.13016 0.09717 1.50333 D184 1.03272 -0.00051 -0.00466 0.00927 0.00464 1.03736 D185 -3.06507 0.00345 -0.00534 0.01134 0.00603 -3.05904 D186 -1.03294 0.00108 -0.00479 0.00831 0.00352 -1.02942 D187 0.97610 0.00100 0.00261 -0.01872 -0.01610 0.95999 D188 3.11550 -0.00221 -0.00205 -0.02625 -0.02833 3.08717 D189 -1.16583 -0.00025 -0.00202 -0.01460 -0.01656 -1.18240 D190 -1.16310 0.00112 0.00252 -0.01734 -0.01484 -1.17794 D191 0.97630 -0.00209 -0.00214 -0.02487 -0.02706 0.94924 D192 2.97815 -0.00014 -0.00211 -0.01322 -0.01530 2.96285 D193 3.06448 0.00260 0.00393 -0.01571 -0.01180 3.05268 D194 -1.07931 -0.00061 -0.00073 -0.02325 -0.02402 -1.10333 D195 0.92254 0.00135 -0.00071 -0.01160 -0.01226 0.91028 D196 -0.90665 -0.00046 0.00054 0.00101 0.00153 -0.90512 D197 -3.07909 -0.00020 0.00016 0.00042 0.00058 -3.07852 D198 1.10466 -0.00012 0.00100 0.00069 0.00169 1.10635 D199 -3.09534 -0.00047 0.00060 -0.00047 0.00013 -3.09521 D200 1.01541 -0.00021 0.00023 -0.00106 -0.00083 1.01458 D201 -1.08403 -0.00013 0.00107 -0.00079 0.00028 -1.08374 D202 1.17836 -0.00042 -0.00069 0.00169 0.00100 1.17935 D203 -0.99408 -0.00016 -0.00107 0.00110 0.00004 -0.99404 D204 -3.09352 -0.00008 -0.00023 0.00137 0.00115 -3.09236 D205 -1.27798 -0.00034 0.00248 -0.01350 -0.01103 -1.28901 D206 0.89324 -0.00027 0.00379 -0.01326 -0.00946 0.88378 D207 2.94439 -0.00034 0.00360 -0.01423 -0.01063 2.93376 D208 -0.95168 -0.00334 -0.00520 0.00223 -0.00295 -0.95463 D209 -3.13768 0.00165 0.00683 -0.01753 -0.01074 3.13477 D210 1.07651 -0.00051 0.00043 -0.00201 -0.00157 1.07493 D211 -3.02603 -0.00376 -0.00635 -0.00555 -0.01193 -3.03796 D212 1.07116 0.00123 0.00567 -0.02531 -0.01971 1.05144 D213 -0.99784 -0.00093 -0.00073 -0.00979 -0.01055 -1.00839 D214 1.17453 -0.00297 -0.01054 -0.00148 -0.01193 1.16260 D215 -1.01147 0.00202 0.00148 -0.02123 -0.01971 -1.03118 D216 -3.08046 -0.00014 -0.00492 -0.00571 -0.01055 -3.09102 D217 1.39793 -0.00332 -0.00423 -0.08258 -0.08684 1.31110 D218 -0.73021 -0.00093 -0.00381 -0.06802 -0.07192 -0.80213 D219 -2.80865 -0.00255 -0.00744 -0.06635 -0.07382 -2.88246 D220 -2.77163 -0.00060 -0.00540 -0.07441 -0.07978 -2.85141 D221 1.38341 0.00179 -0.00498 -0.05986 -0.06486 1.31855 D222 -0.69502 0.00018 -0.00861 -0.05818 -0.06676 -0.76178 D223 -0.70177 -0.00002 0.00254 -0.08291 -0.08032 -0.78209 D224 -2.82991 0.00237 0.00296 -0.06836 -0.06540 -2.89532 D225 1.37483 0.00075 -0.00067 -0.06668 -0.06730 1.30753 D226 0.98194 -0.00226 -0.00672 -0.02072 -0.02741 0.95453 D227 3.10963 0.00061 -0.00740 -0.01723 -0.02468 3.08496 D228 -1.05869 -0.00119 -0.00991 -0.01698 -0.02688 -1.08557 D229 3.12780 -0.00242 -0.00358 -0.03155 -0.03509 3.09271 D230 -1.02769 0.00045 -0.00427 -0.02806 -0.03235 -1.06004 D231 1.08717 -0.00135 -0.00678 -0.02781 -0.03456 1.05261 D232 -1.11686 -0.00124 -0.00864 -0.02327 -0.03188 -1.14873 D233 1.01083 0.00162 -0.00932 -0.01978 -0.02914 0.98170 D234 3.12570 -0.00018 -0.01184 -0.01952 -0.03135 3.09435 D235 1.19595 0.00221 -0.02013 0.03614 0.01598 1.21193 D236 -0.94812 -0.00149 -0.02437 0.03888 0.01452 -0.93359 D237 -3.03167 0.00058 -0.01991 0.03310 0.01321 -3.01846 D238 -1.04629 0.00007 -0.00202 -0.00049 -0.00252 -1.04881 D239 1.07492 0.00030 -0.00062 -0.00162 -0.00225 1.07267 D240 -3.11048 -0.00015 -0.00179 -0.00034 -0.00214 -3.11262 D241 -3.07688 -0.00523 -0.04788 0.03455 -0.01331 -3.09018 D242 1.10498 -0.00052 -0.03915 0.03517 -0.00402 1.10096 D243 -0.99021 -0.00211 -0.03829 0.02964 -0.00863 -0.99883 D244 0.96334 -0.00069 0.00330 -0.00529 -0.00198 0.96137 D245 -1.20897 -0.00054 0.00213 -0.00406 -0.00193 -1.21090 D246 2.96242 -0.00010 0.00408 -0.00551 -0.00143 2.96099 D247 3.08186 -0.00015 0.00420 -0.00446 -0.00025 3.08161 D248 0.90955 0.00001 0.00303 -0.00324 -0.00021 0.90934 D249 -1.20224 0.00044 0.00498 -0.00468 0.00029 -1.20195 D250 -1.07624 -0.00051 0.00264 -0.00408 -0.00144 -1.07768 D251 3.03463 -0.00035 0.00146 -0.00285 -0.00140 3.03323 D252 0.92284 0.00008 0.00341 -0.00430 -0.00090 0.92194 D253 2.93432 -0.00021 0.00366 -0.00511 -0.00144 2.93288 D254 0.79242 0.00012 0.00373 -0.00621 -0.00250 0.78993 D255 -1.27969 -0.00011 0.00424 -0.00645 -0.00221 -1.28190 D256 2.08740 -0.00201 0.04022 -0.07601 -0.03575 2.05165 D257 -0.03735 0.00113 0.04505 -0.08601 -0.04101 -0.07836 D258 -2.13461 -0.00009 0.04616 -0.08876 -0.04259 -2.17721 D259 -3.13931 0.00126 0.03127 -0.03863 -0.00740 3.13647 D260 -1.02302 -0.00246 0.03211 -0.05429 -0.02216 -1.04517 D261 1.08275 0.00150 0.03099 -0.04749 -0.01647 1.06628 D262 0.95742 0.00004 0.00433 -0.00124 0.00309 0.96051 D263 3.11042 0.00028 0.00378 -0.00169 0.00210 3.11252 D264 -1.07001 0.00004 0.00314 -0.00135 0.00180 -1.06821 Item Value Threshold Converged? Maximum Force 0.025576 0.002500 NO RMS Force 0.003806 0.001667 NO Maximum Displacement 0.869595 0.010000 NO RMS Displacement 0.123697 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087738 0.654365 1.596107 2 6 0 -0.662012 -0.695521 1.490538 3 8 0 0.825942 0.742250 0.370181 4 6 0 -0.832142 1.890121 1.805245 5 8 0 -1.899110 -0.752858 2.215826 6 6 0 0.080218 -1.894145 2.084830 7 6 0 1.767947 1.760442 0.205069 8 6 0 -2.074348 1.589257 2.635693 9 8 0 -0.078333 2.986645 2.336105 10 6 0 -2.766904 0.347297 2.064424 11 8 0 1.435093 -1.934826 1.670283 12 8 0 2.771617 1.181396 -0.625338 13 6 0 1.188217 3.054941 -0.429286 14 8 0 -2.890889 2.747599 2.628248 15 8 0 -3.126276 0.635135 0.732315 16 6 0 1.932216 -3.180035 1.286256 17 6 0 3.934215 1.986978 -0.854442 18 6 0 2.247814 3.738518 -1.295442 19 8 0 0.039713 2.726695 -1.207236 20 6 0 -3.991783 -0.302579 0.074463 21 8 0 1.599245 -3.548318 -0.040871 22 6 0 3.457208 -3.160094 1.442403 23 6 0 3.641761 3.491993 -0.732151 24 6 0 5.074387 1.502223 0.036829 25 8 0 1.942641 5.121901 -1.372031 26 6 0 -3.680438 -0.231600 -1.434290 27 6 0 -5.463978 0.057295 0.345608 28 6 0 2.125291 -2.674740 -1.057885 29 6 0 4.080595 -2.205598 0.426229 30 8 0 3.828494 -2.828313 2.766377 31 8 0 4.546984 4.262736 -1.531044 32 8 0 5.603488 0.326187 -0.568760 33 8 0 -4.611402 -1.052274 -2.166426 34 6 0 -2.275406 -0.680815 -1.811013 35 6 0 -6.389073 -0.786037 -0.534289 36 8 0 -5.800901 -0.058738 1.729460 37 6 0 3.667122 -2.609266 -0.991197 38 6 0 1.669247 -3.210759 -2.399060 39 8 0 5.509698 -2.176057 0.618510 40 6 0 -5.960925 -0.692696 -2.007852 41 8 0 -2.018531 -1.992080 -1.323512 42 8 0 -7.721453 -0.359217 -0.308679 43 8 0 4.129967 -1.748969 -2.012440 44 8 0 0.272219 -2.904544 -2.593248 45 8 0 -6.240703 0.614168 -2.460510 46 1 0 0.796234 0.619106 2.441038 47 1 0 -0.860270 -0.876579 0.436900 48 1 0 -1.170023 2.216643 0.821941 49 1 0 -0.450069 -2.798028 1.764635 50 1 0 0.038061 -1.827386 3.180914 51 1 0 2.196661 2.026611 1.186653 52 1 0 -1.776639 1.320123 3.666868 53 1 0 -0.028515 2.879760 3.299376 54 1 0 -3.652788 0.081234 2.649224 55 1 0 0.922911 3.731894 0.390934 56 1 0 -3.772145 2.494556 2.947253 57 1 0 1.502724 -3.972993 1.912859 58 1 0 4.232214 1.812493 -1.894847 59 1 0 2.205052 3.273691 -2.294232 60 1 0 -0.331621 3.572386 -1.506368 61 1 0 -3.774947 -1.319209 0.427729 62 1 0 3.784712 -4.187235 1.194491 63 1 0 3.679352 3.832724 0.314123 64 1 0 4.681362 1.296231 1.042787 65 1 0 5.860950 2.268809 0.121548 66 1 0 2.712272 5.536280 -1.799148 67 1 0 -3.786800 0.813946 -1.754440 68 1 0 -5.621447 1.113026 0.107886 69 1 0 1.739286 -1.655839 -0.927977 70 1 0 3.744860 -1.185672 0.625483 71 1 0 4.758571 -2.550947 2.707175 72 1 0 5.345003 4.443821 -1.014121 73 1 0 6.011423 -0.255464 0.091749 74 1 0 -2.191331 -0.639974 -2.907862 75 1 0 -1.574957 0.059900 -1.400278 76 1 0 -6.261208 -1.847898 -0.252380 77 1 0 -5.860278 -1.005729 1.939500 78 1 0 4.065903 -3.626012 -1.174054 79 1 0 1.830555 -4.296308 -2.429387 80 1 0 2.268536 -2.728212 -3.179636 81 1 0 5.861153 -3.039674 0.340452 82 1 0 -6.507469 -1.438999 -2.606421 83 1 0 -1.091837 -2.215583 -1.548660 84 1 0 -8.285387 -0.751603 -0.993523 85 1 0 4.591331 -0.981296 -1.621381 86 1 0 0.026706 -3.260778 -3.462259 87 1 0 -5.939906 0.662782 -3.382965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0979839 0.0477721 0.0411542 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6933.5655632483 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.31490424 A.U. after 12 cycles Convg = 0.2891D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020694873 RMS 0.002892167 Step number 25 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.56D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00224 0.00234 0.00265 0.00415 0.00461 Eigenvalues --- 0.00483 0.00495 0.00524 0.00635 0.00706 Eigenvalues --- 0.00804 0.00857 0.01073 0.01103 0.01227 Eigenvalues --- 0.01266 0.01292 0.01316 0.01320 0.01330 Eigenvalues --- 0.01334 0.01337 0.01341 0.01345 0.01357 Eigenvalues --- 0.01388 0.01392 0.01436 0.01506 0.01778 Eigenvalues --- 0.02102 0.02386 0.02513 0.02635 0.02742 Eigenvalues --- 0.02877 0.02946 0.03050 0.03207 0.03388 Eigenvalues --- 0.03450 0.03867 0.03930 0.04133 0.04235 Eigenvalues --- 0.04303 0.04356 0.04422 0.04510 0.04636 Eigenvalues --- 0.04658 0.04674 0.04693 0.04781 0.04805 Eigenvalues --- 0.04897 0.04916 0.04952 0.05033 0.05088 Eigenvalues --- 0.05125 0.05155 0.05265 0.05272 0.05321 Eigenvalues --- 0.05418 0.05546 0.05577 0.05694 0.05767 Eigenvalues --- 0.05774 0.05852 0.05898 0.05979 0.06070 Eigenvalues --- 0.06107 0.06172 0.06290 0.06418 0.06468 Eigenvalues --- 0.06498 0.06531 0.06676 0.06765 0.06875 Eigenvalues --- 0.06899 0.06964 0.07121 0.07177 0.07227 Eigenvalues --- 0.07302 0.07386 0.07677 0.07770 0.07947 Eigenvalues --- 0.08221 0.08346 0.08671 0.08948 0.09003 Eigenvalues --- 0.09314 0.09330 0.10209 0.10636 0.10688 Eigenvalues --- 0.10735 0.11009 0.11142 0.11284 0.11459 Eigenvalues --- 0.11583 0.12165 0.12541 0.13453 0.13714 Eigenvalues --- 0.13798 0.13886 0.14512 0.14945 0.15359 Eigenvalues --- 0.15537 0.15760 0.15973 0.15995 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16014 0.16023 Eigenvalues --- 0.16075 0.16117 0.16160 0.16250 0.16281 Eigenvalues --- 0.16526 0.16706 0.16929 0.17185 0.17385 Eigenvalues --- 0.17548 0.17745 0.18265 0.18501 0.18601 Eigenvalues --- 0.18926 0.19361 0.19703 0.19885 0.20008 Eigenvalues --- 0.20523 0.20678 0.20802 0.21579 0.22251 Eigenvalues --- 0.22523 0.23780 0.23956 0.24990 0.25289 Eigenvalues --- 0.25667 0.25979 0.26128 0.26472 0.26571 Eigenvalues --- 0.26663 0.26849 0.26945 0.27026 0.27058 Eigenvalues --- 0.27261 0.27403 0.27429 0.27621 0.27845 Eigenvalues --- 0.28307 0.28797 0.29743 0.32567 0.33751 Eigenvalues --- 0.34185 0.34202 0.34278 0.34285 0.34290 Eigenvalues --- 0.34293 0.34308 0.34319 0.34331 0.34367 Eigenvalues --- 0.34380 0.34399 0.34401 0.34412 0.34435 Eigenvalues --- 0.34497 0.34514 0.34522 0.34571 0.34586 Eigenvalues --- 0.34593 0.34618 0.34687 0.34704 0.34784 Eigenvalues --- 0.34882 0.35400 0.35679 0.36956 0.37585 Eigenvalues --- 0.37753 0.37771 0.38067 0.38212 0.38573 Eigenvalues --- 0.38766 0.38874 0.39037 0.39194 0.39532 Eigenvalues --- 0.40960 0.41156 0.41287 0.41329 0.41384 Eigenvalues --- 0.41406 0.41427 0.41477 0.41554 0.41653 Eigenvalues --- 0.42009 0.42122 0.42186 0.42733 0.44113 Eigenvalues --- 0.49916 0.51057 0.51096 0.51187 0.51215 Eigenvalues --- 0.51223 0.51311 0.51343 0.51353 0.51371 Eigenvalues --- 0.51391 0.51394 0.51476 0.51759 0.57492 Eigenvalues --- 0.63264 0.95896 1.94359 4.13594 20.85892 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.360 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.69894 -0.06346 -0.09933 0.29715 0.16669 Cosine: 0.795 > 0.670 Length: 0.727 GDIIS step was calculated using 5 of the last 25 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.08559381 RMS(Int)= 0.00203706 Iteration 2 RMS(Cart)= 0.00402474 RMS(Int)= 0.00006742 Iteration 3 RMS(Cart)= 0.00001173 RMS(Int)= 0.00006719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006719 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92478 -0.00473 0.00320 0.00336 0.00649 2.93127 R2 2.70934 0.00009 -0.00393 0.00445 0.00052 2.70986 R3 2.93791 -0.00293 -0.00155 -0.00259 -0.00422 2.93368 R4 2.08480 -0.00031 -0.00053 -0.00111 -0.00164 2.08317 R5 2.71210 0.00252 0.00008 0.00212 0.00220 2.71429 R6 2.89121 0.00275 0.00312 0.00138 0.00450 2.89571 R7 2.05472 0.00229 0.00527 -0.00119 0.00408 2.05879 R8 2.63977 -0.00320 -0.00621 0.00209 -0.00411 2.63566 R9 2.88035 0.00075 -0.00087 0.00230 0.00145 2.88181 R10 2.70726 -0.00155 -0.00131 -0.00144 -0.00275 2.70451 R11 2.05943 0.00061 0.00038 0.00066 0.00105 2.06047 R12 2.66333 0.00151 0.00126 -0.00243 -0.00106 2.66226 R13 2.67861 0.00455 -0.00095 0.00647 0.00552 2.68413 R14 2.07072 -0.00000 0.00077 -0.00082 -0.00005 2.07067 R15 2.07667 -0.00012 0.00023 -0.00054 -0.00032 2.07635 R16 2.69392 0.00061 0.00088 0.00165 0.00251 2.69643 R17 2.93621 0.00110 0.00736 -0.00254 0.00489 2.94110 R18 2.08569 0.00016 -0.00177 0.00204 0.00026 2.08595 R19 2.89594 0.00413 0.00102 -0.00069 0.00037 2.89630 R20 2.67818 -0.00138 -0.00130 -0.00218 -0.00348 2.67470 R21 2.09102 -0.00011 0.00001 0.00022 0.00023 2.09125 R22 1.83391 0.00036 0.00013 0.00019 0.00032 1.83423 R23 2.66345 -0.00075 -0.00211 -0.00179 -0.00390 2.65955 R24 2.06799 -0.00018 0.00006 -0.00104 -0.00098 2.06702 R25 2.63558 -0.00034 0.00157 -0.00346 -0.00189 2.63369 R26 2.70771 -0.00022 -0.00240 0.00542 0.00296 2.71067 R27 2.89088 0.00083 -0.00144 0.00363 0.00225 2.89313 R28 2.69378 -0.00084 -0.00349 0.00176 -0.00173 2.69205 R29 2.07131 -0.00034 0.00187 -0.00228 -0.00041 2.07090 R30 1.83450 -0.00006 -0.00033 0.00040 0.00007 1.83457 R31 2.71304 -0.00047 -0.00139 -0.00107 -0.00245 2.71059 R32 2.67766 -0.00130 -0.00032 -0.00305 -0.00330 2.67436 R33 2.89713 -0.00069 0.00245 -0.00228 0.00012 2.89725 R34 2.07515 -0.00055 -0.00154 0.00098 -0.00057 2.07459 R35 2.90647 0.00175 0.00144 0.00486 0.00625 2.91271 R36 2.88414 -0.00043 -0.00074 0.00657 0.00582 2.88996 R37 2.07155 -0.00028 0.00004 -0.00086 -0.00083 2.07072 R38 2.87906 0.00168 -0.00097 0.00558 0.00460 2.88367 R39 2.68098 -0.00046 0.00116 -0.00225 -0.00110 2.67988 R40 2.08340 -0.00051 -0.00123 0.00032 -0.00091 2.08248 R41 1.83465 0.00028 0.00056 0.00030 0.00086 1.83552 R42 2.91429 -0.00026 -0.00181 -0.00097 -0.00274 2.91155 R43 2.90943 0.00016 -0.00060 0.00250 0.00193 2.91136 R44 2.07470 -0.00053 -0.00041 -0.00106 -0.00147 2.07323 R45 2.72159 0.00367 0.00179 0.00004 0.00193 2.72352 R46 2.88596 -0.00322 -0.00100 -0.00013 -0.00124 2.88472 R47 2.67304 -0.00184 -0.00060 -0.00317 -0.00376 2.66927 R48 2.09047 -0.00009 -0.00085 0.00062 -0.00023 2.09024 R49 2.70680 -0.00086 -0.00063 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0.02089 3.13750 D70 -3.06633 0.00098 0.00696 0.00918 0.01613 -3.05020 D71 1.04352 -0.00240 0.00858 0.02148 0.03007 1.07359 D72 -1.06937 0.00089 0.00864 0.01589 0.02455 -1.04482 D73 -0.93691 0.00043 0.00314 0.00813 0.01127 -0.92564 D74 -3.11024 -0.00295 0.00476 0.02044 0.02521 -3.08503 D75 1.06005 0.00034 0.00481 0.01484 0.01969 1.07975 D76 2.88490 0.00043 0.01227 -0.03113 -0.01891 2.86599 D77 0.77592 -0.00071 0.00977 -0.03140 -0.02158 0.75434 D78 -1.30184 -0.00040 0.01217 -0.03062 -0.01844 -1.32028 D79 1.21913 0.00592 -0.00876 0.06137 0.05254 1.27166 D80 -2.95959 0.00608 -0.00903 0.05152 0.04253 -2.91706 D81 -0.83642 0.00392 -0.01040 0.05563 0.04525 -0.79117 D82 1.41760 0.01409 0.07948 -0.03289 0.04645 1.46405 D83 -2.73515 0.01311 0.07204 -0.04534 0.02681 -2.70834 D84 -0.63413 0.00991 0.07920 -0.04030 0.03894 -0.59519 D85 -0.46033 0.00104 -0.00062 -0.03572 -0.03645 -0.49678 D86 1.77149 0.00630 0.00320 -0.02812 -0.02506 1.74643 D87 -2.48855 0.00220 0.00298 -0.02630 -0.02338 -2.51193 D88 -0.55074 0.00209 -0.02448 0.00980 -0.01465 -0.56539 D89 -2.70131 0.00109 -0.02328 0.01138 -0.01186 -2.71318 D90 1.49302 0.00136 -0.02058 0.00977 -0.01075 1.48227 D91 -2.66327 0.00022 -0.03845 0.01072 -0.02775 -2.69103 D92 1.46933 -0.00078 -0.03724 0.01230 -0.02496 1.44437 D93 -0.61952 -0.00051 -0.03454 0.01070 -0.02385 -0.64337 D94 1.49607 0.00139 -0.02731 0.00858 -0.01869 1.47738 D95 -0.65451 0.00039 -0.02610 0.01016 -0.01590 -0.67041 D96 -2.74337 0.00066 -0.02341 0.00855 -0.01479 -2.75815 D97 3.04692 0.00022 0.04083 -0.02062 0.02006 3.06698 D98 -1.11529 -0.00005 0.04931 -0.02060 0.02890 -1.08639 D99 0.98320 -0.00006 0.04092 -0.02126 0.01964 1.00284 D100 -2.64433 -0.00362 -0.01584 -0.00033 -0.01610 -2.66044 D101 1.53440 -0.00226 -0.02040 0.01045 -0.01002 1.52438 D102 -0.58997 -0.00083 -0.01953 -0.00000 -0.01954 -0.60951 D103 1.08629 -0.00322 -0.02968 -0.00732 -0.03696 1.04933 D104 -1.03385 0.00077 -0.02590 0.01132 -0.01469 -1.04855 D105 -3.08953 0.00227 -0.02592 0.00366 -0.02228 -3.11181 D106 -1.18094 0.00560 0.01060 0.04660 0.05711 -1.12383 D107 0.98889 0.00322 0.00849 0.03246 0.04098 1.02987 D108 3.07380 0.00302 0.00563 0.04323 0.04886 3.12266 D109 0.99729 0.00122 0.00415 0.02786 0.03197 1.02926 D110 -3.11606 -0.00117 0.00204 0.01371 0.01584 -3.10022 D111 -1.03116 -0.00137 -0.00081 0.02448 0.02372 -1.00743 D112 2.99602 0.00370 0.00177 0.03695 0.03866 3.03468 D113 -1.11733 0.00132 -0.00034 0.02281 0.02253 -1.09480 D114 0.96757 0.00112 -0.00319 0.03357 0.03041 0.99798 D115 -0.63568 -0.00088 0.00044 0.02912 0.02949 -0.60619 D116 -2.66673 -0.00053 -0.00739 0.03104 0.02363 -2.64310 D117 1.46242 -0.00006 -0.00230 0.03292 0.03060 1.49302 D118 -2.82583 -0.00173 -0.01197 0.02721 0.01517 -2.81066 D119 1.42630 -0.00138 -0.01980 0.02912 0.00932 1.43562 D120 -0.72773 -0.00091 -0.01472 0.03101 0.01628 -0.71145 D121 1.39249 -0.00119 -0.00987 0.02377 0.01384 1.40634 D122 -0.63856 -0.00084 -0.01770 0.02568 0.00799 -0.63057 D123 -2.79260 -0.00037 -0.01262 0.02757 0.01496 -2.77764 D124 1.35599 -0.00106 -0.03715 -0.01734 -0.05452 1.30147 D125 -0.75146 -0.00076 -0.03997 -0.02027 -0.06025 -0.81171 D126 -2.83366 -0.00123 -0.03299 -0.01830 -0.05129 -2.88495 D127 -2.70957 -0.00015 -0.03230 -0.01360 -0.04590 -2.75547 D128 1.46616 0.00016 -0.03512 -0.01654 -0.05162 1.41454 D129 -0.61603 -0.00032 -0.02814 -0.01457 -0.04267 -0.65870 D130 -0.65532 0.00070 -0.03241 -0.01640 -0.04885 -0.70416 D131 -2.76277 0.00101 -0.03523 -0.01934 -0.05457 -2.81734 D132 1.43822 0.00053 -0.02825 -0.01737 -0.04561 1.39261 D133 1.14654 -0.00021 0.01129 -0.01579 -0.00439 1.14215 D134 -3.05286 -0.00056 0.01591 -0.01736 -0.00141 -3.05427 D135 -0.97795 -0.00056 0.01360 -0.01943 -0.00578 -0.98373 D136 -3.02184 0.00045 0.00828 -0.01486 -0.00650 -3.02833 D137 -0.93806 0.00011 0.01290 -0.01643 -0.00351 -0.94157 D138 1.13685 0.00010 0.01060 -0.01850 -0.00788 1.12897 D139 -0.89428 -0.00008 0.00834 -0.01974 -0.01137 -0.90565 D140 1.18950 -0.00042 0.01296 -0.02131 -0.00839 1.18112 D141 -3.01877 -0.00043 0.01065 -0.02338 -0.01276 -3.03153 D142 2.98022 0.00140 -0.01950 0.02158 0.00219 2.98241 D143 0.84423 -0.00134 -0.01448 0.01870 0.00411 0.84835 D144 -1.25170 0.00039 -0.01870 0.02550 0.00679 -1.24491 D145 -3.04033 0.00273 0.01423 -0.00074 0.01345 -3.02688 D146 1.12682 0.00498 0.01851 0.00646 0.02495 1.15177 D147 -0.95924 0.00263 0.01474 -0.00022 0.01451 -0.94473 D148 -0.94368 0.00001 0.01748 -0.01039 0.00707 -0.93661 D149 -3.05972 0.00226 0.02176 -0.00319 0.01857 -3.04115 D150 1.13741 -0.00009 0.01798 -0.00987 0.00812 1.14554 D151 1.17420 -0.00044 0.01628 -0.00100 0.01527 1.18947 D152 -0.94183 0.00181 0.02055 0.00619 0.02677 -0.91506 D153 -3.02789 -0.00054 0.01678 -0.00049 0.01632 -3.01156 D154 2.97621 0.00099 -0.01383 -0.00744 -0.02126 2.95496 D155 -1.12143 0.00053 -0.01382 -0.00853 -0.02236 -1.14378 D156 0.89497 0.00053 -0.01285 -0.00830 -0.02118 0.87379 D157 0.90917 0.00010 -0.01250 0.00551 -0.00692 0.90225 D158 3.09471 -0.00036 -0.01249 0.00442 -0.00802 3.08669 D159 -1.17208 -0.00036 -0.01153 0.00465 -0.00684 -1.17892 D160 -1.18916 0.00025 -0.01233 -0.00051 -0.01283 -1.20199 D161 0.99639 -0.00021 -0.01232 -0.00160 -0.01393 0.98246 D162 3.01278 -0.00021 -0.01136 -0.00137 -0.01275 3.00003 D163 1.03000 0.00006 0.02807 -0.03185 -0.00368 1.02632 D164 -3.13655 0.00108 0.03851 -0.03198 0.00648 -3.13007 D165 -1.05939 0.00024 0.02899 -0.03030 -0.00125 -1.06064 D166 -0.98901 0.00010 0.00914 -0.04554 -0.03639 -1.02540 D167 3.11345 -0.00170 0.01089 -0.06205 -0.05110 3.06235 D168 1.11129 -0.00068 0.01065 -0.05557 -0.04487 1.06641 D169 3.13027 0.00194 0.01388 -0.02723 -0.01336 3.11691 D170 0.94955 0.00014 0.01563 -0.04373 -0.02807 0.92148 D171 -1.05261 0.00116 0.01539 -0.03725 -0.02184 -1.07446 D172 1.00605 0.00202 0.01825 -0.03933 -0.02111 0.98494 D173 -1.17468 0.00022 0.02000 -0.05583 -0.03582 -1.21050 D174 3.10635 0.00124 0.01975 -0.04935 -0.02959 3.07675 D175 -2.82183 0.00027 0.04316 -0.01104 0.03215 -2.78968 D176 -0.66582 -0.00084 0.03769 -0.03421 0.00344 -0.66238 D177 1.43406 0.00010 0.03762 -0.02339 0.01424 1.44830 D178 -1.51580 -0.00048 0.01150 -0.01337 -0.00192 -1.51772 D179 2.72483 0.00102 0.00801 -0.01501 -0.00696 2.71787 D180 0.65646 -0.00028 0.00841 -0.01415 -0.00574 0.65072 D181 -2.67583 0.00196 -0.08507 0.16973 0.08464 -2.59119 D182 -0.59593 0.00095 -0.07963 0.16866 0.08904 -0.50689 D183 1.50333 0.00208 -0.08084 0.16099 0.08017 1.58351 D184 1.03736 0.00055 -0.00875 0.01212 0.00341 1.04077 D185 -3.05904 0.00128 -0.01025 0.00610 -0.00412 -3.06316 D186 -1.02942 0.00103 -0.00890 0.00912 0.00023 -1.02918 D187 0.95999 0.00035 0.00503 -0.05095 -0.04598 0.91401 D188 3.08717 -0.00192 0.00097 -0.06386 -0.06283 3.02435 D189 -1.18240 -0.00030 -0.00192 -0.04926 -0.05108 -1.23348 D190 -1.17794 0.00072 0.00455 -0.04243 -0.03801 -1.21596 D191 0.94924 -0.00155 0.00048 -0.05534 -0.05486 0.89438 D192 2.96285 0.00007 -0.00241 -0.04073 -0.04312 2.91974 D193 3.05268 0.00166 0.00597 -0.04359 -0.03771 3.01496 D194 -1.10333 -0.00061 0.00191 -0.05650 -0.05456 -1.15788 D195 0.91028 0.00101 -0.00098 -0.04190 -0.04281 0.86747 D196 -0.90512 -0.00038 0.00101 0.00226 0.00324 -0.90188 D197 -3.07852 -0.00034 0.00084 0.00007 0.00088 -3.07763 D198 1.10635 -0.00027 0.00164 0.00043 0.00206 1.10841 D199 -3.09521 0.00008 0.00123 0.00137 0.00259 -3.09262 D200 1.01458 0.00012 0.00107 -0.00082 0.00024 1.01482 D201 -1.08374 0.00019 0.00187 -0.00046 0.00141 -1.08233 D202 1.17935 -0.00021 -0.00049 0.00106 0.00057 1.17993 D203 -0.99404 -0.00017 -0.00066 -0.00113 -0.00178 -0.99582 D204 -3.09236 -0.00010 0.00014 -0.00076 -0.00061 -3.09297 D205 -1.28901 -0.00043 0.00900 -0.02947 -0.02049 -1.30950 D206 0.88378 -0.00021 0.01097 -0.02846 -0.01747 0.86631 D207 2.93376 -0.00004 0.01059 -0.02784 -0.01725 2.91652 D208 -0.95463 -0.00139 -0.00998 0.01237 0.00239 -0.95225 D209 3.13477 0.00247 0.01057 -0.00710 0.00341 3.13818 D210 1.07493 0.00026 -0.00176 0.00623 0.00448 1.07941 D211 -3.03796 -0.00175 -0.00875 0.01043 0.00160 -3.03637 D212 1.05144 0.00212 0.01180 -0.00904 0.00262 1.05406 D213 -1.00839 -0.00009 -0.00053 0.00429 0.00369 -1.00471 D214 1.16260 -0.00170 -0.01545 0.00863 -0.00671 1.15589 D215 -1.03118 0.00217 0.00510 -0.01084 -0.00569 -1.03687 D216 -3.09102 -0.00004 -0.00724 0.00249 -0.00462 -3.09564 D217 1.31110 -0.00177 0.02292 -0.14568 -0.12281 1.18829 D218 -0.80213 -0.00084 0.01948 -0.12496 -0.10560 -0.90773 D219 -2.88246 -0.00156 0.01480 -0.12583 -0.11109 -2.99356 D220 -2.85141 0.00065 0.01830 -0.13658 -0.11822 -2.96962 D221 1.31855 0.00158 0.01487 -0.11586 -0.10102 1.21753 D222 -0.76178 0.00085 0.01018 -0.11673 -0.10650 -0.86829 D223 -0.78209 -0.00013 0.03100 -0.13995 -0.10886 -0.89095 D224 -2.89532 0.00080 0.02757 -0.11923 -0.09166 -2.98697 D225 1.30753 0.00008 0.02289 -0.12009 -0.09715 1.21039 D226 0.95453 -0.00083 -0.00374 0.02410 0.02042 0.97495 D227 3.08496 0.00105 -0.00606 0.03714 0.03098 3.11594 D228 -1.08557 -0.00076 -0.00869 0.03092 0.02222 -1.06335 D229 3.09271 0.00033 0.00328 0.03371 0.03710 3.12982 D230 -1.06004 0.00222 0.00096 0.04675 0.04766 -1.01238 D231 1.05261 0.00040 -0.00167 0.04053 0.03890 1.09151 D232 -1.14873 -0.00021 -0.00556 0.04024 0.03477 -1.11396 D233 0.98170 0.00168 -0.00788 0.05329 0.04533 1.02702 D234 3.09435 -0.00014 -0.01051 0.04707 0.03657 3.13092 D235 1.21193 0.00207 -0.03542 0.07275 0.03737 1.24930 D236 -0.93359 -0.00037 -0.04201 0.06991 0.02782 -0.90577 D237 -3.01846 0.00071 -0.03446 0.06213 0.02771 -2.99074 D238 -1.04881 0.00004 -0.00332 -0.00324 -0.00659 -1.05540 D239 1.07267 0.00020 -0.00146 -0.00322 -0.00470 1.06797 D240 -3.11262 -0.00008 -0.00295 -0.00229 -0.00526 -3.11788 D241 -3.09018 -0.00460 -0.07190 0.00096 -0.07093 3.12207 D242 1.10096 -0.00005 -0.06074 0.01254 -0.04824 1.05272 D243 -0.99883 -0.00267 -0.05860 0.00144 -0.05715 -1.05598 D244 0.96137 -0.00044 0.00633 -0.00608 0.00024 0.96161 D245 -1.21090 -0.00047 0.00466 -0.00631 -0.00165 -1.21256 D246 2.96099 -0.00014 0.00706 -0.00691 0.00015 2.96114 D247 3.08161 -0.00001 0.00701 -0.00339 0.00361 3.08522 D248 0.90934 -0.00005 0.00534 -0.00363 0.00172 0.91106 D249 -1.20195 0.00029 0.00774 -0.00423 0.00351 -1.19843 D250 -1.07768 -0.00028 0.00519 -0.00348 0.00170 -1.07598 D251 3.03323 -0.00031 0.00353 -0.00371 -0.00019 3.03304 D252 0.92194 0.00002 0.00592 -0.00431 0.00160 0.92355 D253 2.93288 -0.00012 0.00795 -0.01444 -0.00647 2.92641 D254 0.78993 -0.00004 0.00848 -0.01622 -0.00776 0.78217 D255 -1.28190 -0.00009 0.00907 -0.01590 -0.00683 -1.28873 D256 2.05165 -0.00229 0.08141 -0.14092 -0.05937 1.99229 D257 -0.07836 -0.00003 0.09067 -0.14627 -0.05566 -0.13402 D258 -2.17721 0.00017 0.09224 -0.14714 -0.05498 -2.23219 D259 3.13647 0.00069 0.05055 -0.03755 0.01288 -3.13384 D260 -1.04517 -0.00076 0.05533 -0.05779 -0.00242 -1.04759 D261 1.06628 0.00090 0.05277 -0.04875 0.00410 1.07038 D262 0.96051 0.00022 0.00572 0.00313 0.00884 0.96935 D263 3.11252 0.00001 0.00489 0.00187 0.00677 3.11929 D264 -1.06821 -0.00000 0.00425 0.00215 0.00640 -1.06181 Item Value Threshold Converged? Maximum Force 0.020695 0.002500 NO RMS Force 0.002892 0.001667 NO Maximum Displacement 0.373020 0.010000 NO RMS Displacement 0.086151 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091573 0.548258 1.627027 2 6 0 -0.617485 -0.823515 1.480111 3 8 0 0.779606 0.719976 0.380646 4 6 0 -0.844678 1.749353 1.928475 5 8 0 -1.854475 -0.941363 2.200558 6 6 0 0.176428 -2.002341 2.052958 7 6 0 1.696856 1.761575 0.242820 8 6 0 -2.078718 1.370489 2.740381 9 8 0 -0.104218 2.804460 2.550332 10 6 0 -2.742573 0.147456 2.098101 11 8 0 1.520229 -2.015545 1.593070 12 8 0 2.690210 1.243604 -0.640900 13 6 0 1.078519 3.074257 -0.320022 14 8 0 -2.922254 2.505210 2.805133 15 8 0 -3.076537 0.497224 0.776422 16 6 0 2.019953 -3.238129 1.148180 17 6 0 3.839246 2.078315 -0.842277 18 6 0 2.099985 3.808172 -1.192876 19 8 0 -0.100111 2.773261 -1.061396 20 6 0 -3.958096 -0.381844 0.063997 21 8 0 1.690114 -3.516501 -0.199612 22 6 0 3.545443 -3.206505 1.298008 23 6 0 3.515742 3.575793 -0.673052 24 6 0 5.001841 1.586440 0.020970 25 8 0 1.764369 5.185837 -1.215274 26 6 0 -3.622702 -0.222177 -1.431281 27 6 0 -5.424580 0.001201 0.340095 28 6 0 2.186999 -2.550797 -1.147057 29 6 0 4.118618 -2.135756 0.373210 30 8 0 3.907028 -2.984092 2.645226 31 8 0 4.385674 4.386238 -1.468396 32 8 0 5.517242 0.403390 -0.581163 33 8 0 -4.571443 -0.959953 -2.226725 34 6 0 -2.234735 -0.709455 -1.820153 35 6 0 -6.364912 -0.746955 -0.609028 36 8 0 -5.786851 -0.205007 1.706409 37 6 0 3.729303 -2.439890 -1.075842 38 6 0 1.730189 -2.995500 -2.519534 39 8 0 5.543065 -2.021621 0.581931 40 6 0 -5.911009 -0.564708 -2.066640 41 8 0 -2.046527 -2.037374 -1.359204 42 8 0 -7.685472 -0.296706 -0.371217 43 8 0 4.181150 -1.491880 -2.016858 44 8 0 0.301282 -2.858001 -2.597578 45 8 0 -6.140721 0.777438 -2.432936 46 1 0 0.831687 0.495808 2.442311 47 1 0 -0.805631 -0.988576 0.419784 48 1 0 -1.187875 2.148868 0.973762 49 1 0 -0.343500 -2.922578 1.763975 50 1 0 0.173974 -1.930929 3.149388 51 1 0 2.148540 1.991116 1.223508 52 1 0 -1.774326 1.048760 3.754525 53 1 0 -0.064836 2.621352 3.502723 54 1 0 -3.632826 -0.161386 2.653532 55 1 0 0.839761 3.716893 0.534932 56 1 0 -3.800519 2.207657 3.092520 57 1 0 1.599204 -4.073733 1.722596 58 1 0 4.125955 1.945604 -1.891524 59 1 0 2.042154 3.379763 -2.206547 60 1 0 -0.475331 3.629155 -1.326174 61 1 0 -3.767023 -1.421901 0.356261 62 1 0 3.907523 -4.194320 0.956549 63 1 0 3.574849 3.891045 0.379911 64 1 0 4.633213 1.393451 1.038320 65 1 0 5.794628 2.349403 0.083504 66 1 0 2.512217 5.629540 -1.651436 67 1 0 -3.686486 0.844692 -1.685376 68 1 0 -5.543673 1.075614 0.175733 69 1 0 1.766052 -1.561263 -0.930658 70 1 0 3.714840 -1.161851 0.660281 71 1 0 4.822485 -2.657073 2.616353 72 1 0 5.189802 4.572935 -0.962607 73 1 0 5.871589 -0.208645 0.086162 74 1 0 -2.164043 -0.655857 -2.917848 75 1 0 -1.494078 -0.012418 -1.402845 76 1 0 -6.275193 -1.829900 -0.401161 77 1 0 -5.895158 -1.161254 1.841725 78 1 0 4.160460 -3.424003 -1.340249 79 1 0 2.016815 -4.045057 -2.672569 80 1 0 2.219866 -2.366189 -3.270841 81 1 0 5.964231 -2.815999 0.210661 82 1 0 -6.472875 -1.247797 -2.723386 83 1 0 -1.156648 -2.334731 -1.635679 84 1 0 -8.248886 -0.617032 -1.092991 85 1 0 4.572138 -0.725417 -1.550003 86 1 0 0.018007 -3.151515 -3.476530 87 1 0 -5.829187 0.876565 -3.347754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0981078 0.0481950 0.0416546 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6951.8411704521 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.31736618 A.U. after 12 cycles Convg = 0.3767D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025954833 RMS 0.002876861 Step number 26 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.21D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00224 0.00253 0.00296 0.00393 0.00454 Eigenvalues --- 0.00475 0.00491 0.00542 0.00646 0.00713 Eigenvalues --- 0.00827 0.00862 0.01050 0.01097 0.01204 Eigenvalues --- 0.01260 0.01286 0.01301 0.01320 0.01330 Eigenvalues --- 0.01334 0.01337 0.01340 0.01345 0.01364 Eigenvalues --- 0.01391 0.01396 0.01457 0.01510 0.01783 Eigenvalues --- 0.02111 0.02405 0.02503 0.02657 0.02766 Eigenvalues --- 0.02862 0.02957 0.03052 0.03208 0.03398 Eigenvalues --- 0.03521 0.03905 0.03929 0.04142 0.04191 Eigenvalues --- 0.04320 0.04352 0.04418 0.04517 0.04630 Eigenvalues --- 0.04652 0.04670 0.04705 0.04792 0.04811 Eigenvalues --- 0.04879 0.04919 0.04961 0.05070 0.05099 Eigenvalues --- 0.05127 0.05206 0.05231 0.05274 0.05359 Eigenvalues --- 0.05429 0.05550 0.05582 0.05692 0.05771 Eigenvalues --- 0.05805 0.05881 0.05921 0.06021 0.06062 Eigenvalues --- 0.06129 0.06199 0.06296 0.06423 0.06460 Eigenvalues --- 0.06498 0.06525 0.06624 0.06774 0.06885 Eigenvalues --- 0.06907 0.06981 0.07136 0.07153 0.07259 Eigenvalues --- 0.07339 0.07397 0.07682 0.07836 0.08019 Eigenvalues --- 0.08223 0.08404 0.08723 0.08978 0.08998 Eigenvalues --- 0.09325 0.09388 0.10284 0.10516 0.10691 Eigenvalues --- 0.10725 0.11060 0.11088 0.11292 0.11431 Eigenvalues --- 0.11570 0.12176 0.12571 0.13514 0.13669 Eigenvalues --- 0.13798 0.13853 0.14529 0.14983 0.15263 Eigenvalues --- 0.15581 0.15772 0.15970 0.15994 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16027 Eigenvalues --- 0.16070 0.16113 0.16206 0.16264 0.16315 Eigenvalues --- 0.16543 0.16692 0.16969 0.17255 0.17343 Eigenvalues --- 0.17521 0.17731 0.18240 0.18494 0.18571 Eigenvalues --- 0.18893 0.19402 0.19763 0.19877 0.19955 Eigenvalues --- 0.20535 0.20737 0.21152 0.21772 0.22094 Eigenvalues --- 0.22691 0.23808 0.24047 0.25018 0.25310 Eigenvalues --- 0.25617 0.25966 0.26104 0.26504 0.26566 Eigenvalues --- 0.26695 0.26840 0.26939 0.27027 0.27079 Eigenvalues --- 0.27287 0.27414 0.27560 0.27682 0.27902 Eigenvalues --- 0.28546 0.28792 0.29834 0.32651 0.33729 Eigenvalues --- 0.34183 0.34202 0.34268 0.34286 0.34290 Eigenvalues --- 0.34291 0.34308 0.34321 0.34334 0.34370 Eigenvalues --- 0.34381 0.34399 0.34409 0.34427 0.34444 Eigenvalues --- 0.34498 0.34513 0.34519 0.34571 0.34591 Eigenvalues --- 0.34594 0.34621 0.34685 0.34707 0.34785 Eigenvalues --- 0.34882 0.35400 0.35648 0.36878 0.37568 Eigenvalues --- 0.37758 0.37760 0.38101 0.38198 0.38568 Eigenvalues --- 0.38753 0.38871 0.39034 0.39296 0.39599 Eigenvalues --- 0.41002 0.41164 0.41276 0.41327 0.41395 Eigenvalues --- 0.41426 0.41437 0.41497 0.41610 0.41660 Eigenvalues --- 0.42062 0.42128 0.42184 0.42738 0.44322 Eigenvalues --- 0.50011 0.51027 0.51089 0.51187 0.51215 Eigenvalues --- 0.51221 0.51311 0.51345 0.51354 0.51371 Eigenvalues --- 0.51393 0.51396 0.51477 0.51757 0.58274 Eigenvalues --- 0.63459 0.99534 2.03766 5.35165 20.86058 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.222 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.63539 0.21490 -0.28159 0.23217 0.06177 DIIS coeff's: 0.13735 Cosine: 0.739 > 0.620 Length: 0.952 GDIIS step was calculated using 6 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.08161896 RMS(Int)= 0.00137573 Iteration 2 RMS(Cart)= 0.00349047 RMS(Int)= 0.00004298 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00004285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004285 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93127 0.00798 0.00008 -0.00070 -0.00058 2.93069 R2 2.70986 0.00053 -0.00263 0.00102 -0.00160 2.70826 R3 2.93368 0.00196 0.00078 -0.00321 -0.00242 2.93126 R4 2.08317 -0.00010 0.00029 -0.00117 -0.00089 2.08228 R5 2.71429 0.00161 -0.00071 -0.00011 -0.00079 2.71350 R6 2.89571 0.00237 0.00030 -0.00206 -0.00176 2.89395 R7 2.05879 0.00085 0.00219 0.00138 0.00357 2.06236 R8 2.63566 0.00342 -0.00232 -0.00156 -0.00388 2.63178 R9 2.88181 -0.00072 -0.00151 0.00351 0.00197 2.88378 R10 2.70451 0.00043 0.00017 -0.00010 0.00007 2.70458 R11 2.06047 0.00000 -0.00014 -0.00011 -0.00025 2.06023 R12 2.66226 0.00003 0.00106 -0.00229 -0.00125 2.66101 R13 2.68413 -0.00041 -0.00279 0.00353 0.00074 2.68486 R14 2.07067 0.00001 0.00045 -0.00071 -0.00025 2.07042 R15 2.07635 -0.00006 0.00034 -0.00010 0.00024 2.07658 R16 2.69643 0.00315 -0.00010 0.00235 0.00223 2.69865 R17 2.94110 0.00074 0.00310 -0.00045 0.00265 2.94375 R18 2.08595 -0.00009 -0.00111 0.00159 0.00048 2.08643 R19 2.89630 -0.00396 0.00029 0.00129 0.00156 2.89786 R20 2.67470 0.00012 0.00051 -0.00086 -0.00035 2.67435 R21 2.09125 0.00000 -0.00009 0.00021 0.00012 2.09137 R22 1.83423 0.00001 -0.00004 -0.00030 -0.00034 1.83389 R23 2.65955 -0.00121 0.00006 -0.00458 -0.00451 2.65504 R24 2.06702 0.00013 0.00038 -0.00030 0.00009 2.06710 R25 2.63369 0.00635 0.00200 -0.00114 0.00086 2.63454 R26 2.71067 0.00596 -0.00225 0.00461 0.00237 2.71305 R27 2.89313 -0.00329 -0.00206 -0.00106 -0.00312 2.89001 R28 2.69205 -0.00124 -0.00155 -0.00061 -0.00216 2.68989 R29 2.07090 0.00080 0.00134 0.00015 0.00149 2.07239 R30 1.83457 -0.00005 -0.00024 -0.00020 -0.00044 1.83413 R31 2.71059 -0.00189 0.00013 -0.00408 -0.00395 2.70665 R32 2.67436 0.00101 0.00093 -0.00009 0.00086 2.67522 R33 2.89725 -0.00038 0.00155 -0.00103 0.00050 2.89775 R34 2.07459 -0.00070 -0.00091 -0.00046 -0.00137 2.07322 R35 2.91271 -0.00156 -0.00192 -0.00050 -0.00240 2.91031 R36 2.88996 -0.00125 -0.00286 0.00122 -0.00165 2.88831 R37 2.07072 0.00011 0.00039 -0.00029 0.00010 2.07083 R38 2.88367 -0.00209 -0.00275 -0.00123 -0.00400 2.87967 R39 2.67988 0.00007 0.00111 -0.00132 -0.00020 2.67968 R40 2.08248 -0.00025 -0.00039 0.00025 -0.00014 2.08234 R41 1.83552 -0.00007 0.00003 -0.00041 -0.00038 1.83514 R42 2.91155 -0.00149 -0.00002 -0.00560 -0.00561 2.90594 R43 2.91136 -0.00075 -0.00085 -0.00173 -0.00258 2.90878 R44 2.07323 -0.00023 0.00028 -0.00131 -0.00103 2.07220 R45 2.72352 -0.00135 0.00016 0.00066 0.00084 2.72436 R46 2.88472 -0.00139 -0.00020 -0.00019 -0.00040 2.88431 R47 2.66927 0.00012 0.00109 -0.00235 -0.00126 2.66801 R48 2.09024 -0.00049 -0.00055 -0.00061 -0.00116 2.08908 R49 2.70315 0.00031 0.00108 -0.00122 -0.00014 2.70301 R50 2.08008 0.00018 0.00072 -0.00037 0.00035 2.08043 R51 2.69099 -0.00255 -0.00162 0.00026 -0.00136 2.68963 R52 2.07709 -0.00002 0.00073 -0.00085 -0.00011 2.07698 R53 2.08259 0.00005 0.00140 -0.00016 0.00124 2.08383 R54 1.83837 -0.00015 -0.00017 -0.00029 -0.00046 1.83791 R55 2.72354 0.00003 0.00021 0.00084 0.00106 2.72460 R56 2.87531 -0.00153 0.00023 -0.00129 -0.00106 2.87425 R57 2.07599 -0.00008 -0.00004 -0.00009 -0.00013 2.07585 R58 2.89369 0.00009 -0.00035 0.00022 -0.00014 2.89355 R59 2.69945 0.00022 0.00001 0.00035 0.00036 2.69981 R60 2.06626 -0.00002 0.00005 -0.00020 -0.00015 2.06611 R61 2.92516 -0.00051 -0.00392 0.00580 0.00189 2.92705 R62 2.85976 0.00153 0.00002 0.00116 0.00119 2.86094 R63 2.07285 -0.00015 -0.00125 0.00103 -0.00022 2.07263 R64 2.89308 0.00231 0.00112 -0.00070 0.00041 2.89349 R65 2.72909 0.00098 -0.00297 0.00346 0.00049 2.72958 R66 2.06485 -0.00039 -0.00055 0.00130 0.00075 2.06560 R67 1.83784 -0.00013 -0.00034 -0.00009 -0.00044 1.83740 R68 1.82953 0.00015 -0.00001 -0.00019 -0.00020 1.82933 R69 1.83748 0.00243 -0.00254 0.00574 0.00320 1.84069 R70 2.65658 0.00001 -0.00033 0.00017 -0.00017 2.65642 R71 2.67999 -0.00200 0.00092 -0.00408 -0.00317 2.67682 R72 2.08111 0.00026 0.00063 0.00052 0.00115 2.08225 R73 2.07748 -0.00031 -0.00052 0.00066 0.00014 2.07762 R74 2.90543 0.00030 -0.00035 0.00123 0.00087 2.90630 R75 2.67459 -0.00019 0.00045 -0.00123 -0.00078 2.67381 R76 2.09071 0.00004 -0.00025 0.00059 0.00033 2.09105 R77 1.83649 -0.00014 -0.00016 -0.00046 -0.00062 1.83587 R78 2.66471 -0.00168 0.00413 -0.00460 -0.00047 2.66425 R79 2.09093 0.00008 0.00058 -0.00148 -0.00089 2.09004 R80 2.71672 -0.00326 0.00271 -0.00823 -0.00552 2.71120 R81 2.07624 0.00059 -0.00031 0.00182 0.00151 2.07775 R82 2.07033 -0.00005 0.00049 -0.00059 -0.00010 2.07023 R83 1.83825 -0.00016 0.00036 -0.00087 -0.00051 1.83774 R84 2.66464 -0.00026 0.00005 -0.00128 -0.00124 2.66341 R85 2.08181 -0.00004 0.00002 0.00002 0.00005 2.08185 R86 1.84840 -0.00032 0.00292 -0.00278 0.00014 1.84855 R87 1.83313 -0.00010 -0.00011 -0.00040 -0.00050 1.83263 R88 1.84990 0.00148 -0.00264 0.00417 0.00153 1.85143 R89 1.83114 -0.00050 0.00078 -0.00287 -0.00208 1.82905 R90 1.83583 -0.00014 -0.00025 -0.00029 -0.00054 1.83529 A1 1.81615 0.01135 0.00226 -0.00489 -0.00262 1.81353 A2 2.01188 -0.00222 0.00043 0.00156 0.00208 2.01396 A3 1.91226 0.00176 0.00110 0.00291 0.00400 1.91626 A4 1.94495 -0.00970 -0.00837 0.00771 -0.00069 1.94426 A5 1.90327 0.00026 0.00345 -0.00569 -0.00219 1.90107 A6 1.87350 -0.00112 0.00132 -0.00201 -0.00072 1.87278 A7 2.00283 -0.00259 -0.00583 0.00170 -0.00404 1.99879 A8 1.99116 0.01142 0.00235 -0.01024 -0.00793 1.98323 A9 1.88085 -0.00083 0.00233 0.00103 0.00333 1.88417 A10 1.76763 -0.00746 0.00162 0.00846 0.01005 1.77768 A11 1.90394 0.00071 0.00438 -0.00222 0.00213 1.90607 A12 1.91427 -0.00169 -0.00495 0.00162 -0.00333 1.91094 A13 2.08388 -0.02258 -0.00165 -0.00251 -0.00416 2.07972 A14 1.98143 0.00192 -0.00184 0.00121 -0.00060 1.98083 A15 1.92062 -0.00075 -0.00008 -0.00077 -0.00087 1.91975 A16 1.87894 -0.00019 -0.00013 0.00039 0.00026 1.87920 A17 1.95034 -0.00189 0.00240 -0.00140 0.00102 1.95136 A18 1.87810 0.00089 0.00060 -0.00240 -0.00182 1.87629 A19 1.84749 -0.00001 -0.00100 0.00316 0.00217 1.84966 A20 2.02975 0.00284 -0.00154 0.00087 -0.00059 2.02916 A21 1.95657 0.02151 -0.00291 -0.00303 -0.00592 1.95066 A22 1.87721 -0.00318 0.00473 -0.00215 0.00256 1.87978 A23 1.89852 -0.00725 -0.00230 0.00442 0.00215 1.90067 A24 1.93448 -0.00928 0.00346 -0.00004 0.00340 1.93788 A25 1.90267 -0.00399 -0.00163 0.00159 0.00001 1.90267 A26 1.89304 0.00172 -0.00143 -0.00068 -0.00212 1.89092 A27 1.82135 0.01148 0.00052 -0.00327 -0.00285 1.81851 A28 1.98705 -0.01340 -0.00677 -0.00417 -0.01104 1.97601 A29 1.91411 0.00285 0.00426 0.00401 0.00832 1.92244 A30 1.93776 -0.00084 0.00170 -0.00157 0.00034 1.93810 A31 1.91862 -0.00091 0.00043 0.00291 0.00327 1.92190 A32 1.88439 0.00118 0.00004 0.00222 0.00224 1.88662 A33 1.90249 0.00068 -0.00092 0.00435 0.00338 1.90586 A34 1.88331 0.00071 0.00150 -0.00120 0.00032 1.88364 A35 1.91511 -0.00113 -0.00040 -0.00045 -0.00084 1.91426 A36 1.98316 -0.00059 0.00050 -0.00065 -0.00015 1.98301 A37 1.84542 0.00016 -0.00010 -0.00014 -0.00022 1.84520 A38 1.93379 0.00011 -0.00067 -0.00179 -0.00247 1.93133 A39 1.88416 0.00013 -0.00054 -0.00047 -0.00101 1.88315 A40 1.88937 0.00063 0.00046 0.00818 0.00866 1.89803 A41 1.99321 0.00012 0.00221 -0.00644 -0.00424 1.98897 A42 1.83167 0.00021 -0.00127 -0.00149 -0.00278 1.82889 A43 1.87340 0.00042 0.00161 0.00044 0.00204 1.87545 A44 1.94448 -0.00028 -0.00172 0.00084 -0.00087 1.94361 A45 1.93254 -0.00109 -0.00142 -0.00130 -0.00273 1.92982 A46 2.03839 -0.02595 0.01034 -0.01235 -0.00201 2.03638 A47 2.01902 -0.00281 0.00612 -0.00271 0.00364 2.02266 A48 1.92349 0.00200 0.00091 0.00297 0.00410 1.92759 A49 1.91633 -0.00065 0.00471 0.00228 0.00695 1.92328 A50 1.87446 0.00003 -0.00152 -0.00051 -0.00211 1.87235 A51 1.93541 -0.00007 -0.00327 0.00002 -0.00334 1.93207 A52 1.88498 -0.00148 0.00137 -0.00457 -0.00324 1.88174 A53 1.92800 0.00019 -0.00225 -0.00030 -0.00251 1.92549 A54 1.88282 0.00013 -0.00053 0.00026 -0.00027 1.88255 A55 2.04875 -0.00316 -0.00125 -0.00185 -0.00310 2.04565 A56 1.97468 0.00254 0.00352 -0.01099 -0.00752 1.96716 A57 1.88334 0.00412 0.00428 -0.01219 -0.00791 1.87543 A58 1.94255 -0.00416 -0.00308 0.00921 0.00617 1.94873 A59 1.90607 -0.00165 -0.00147 0.00100 -0.00040 1.90567 A60 1.83306 -0.00004 -0.00294 0.00788 0.00491 1.83796 A61 1.92400 -0.00105 -0.00066 0.00595 0.00524 1.92925 A62 1.96255 -0.00003 -0.00113 0.00225 0.00116 1.96371 A63 1.92043 0.00557 0.00588 0.01115 0.01691 1.93734 A64 1.84787 -0.00108 -0.00159 -0.00549 -0.00705 1.84082 A65 1.99332 -0.00476 -0.00397 0.00436 0.00028 1.99360 A66 1.85220 0.00022 0.00330 -0.00882 -0.00558 1.84663 A67 1.87826 0.00008 -0.00259 -0.00567 -0.00822 1.87004 A68 1.93028 -0.00078 -0.00317 0.00274 -0.00027 1.93002 A69 1.89315 0.00004 -0.00010 0.00049 0.00028 1.89343 A70 1.87869 0.00042 -0.00083 0.00057 -0.00026 1.87844 A71 1.95291 -0.00050 0.00231 -0.00062 0.00169 1.95460 A72 1.87846 0.00086 0.00218 -0.00283 -0.00072 1.87774 A73 1.92913 -0.00001 -0.00056 -0.00029 -0.00081 1.92832 A74 1.84969 -0.00041 -0.00268 0.00100 -0.00168 1.84801 A75 1.85952 0.00000 0.00133 -0.00576 -0.00442 1.85510 A76 1.92158 0.00010 0.00148 0.00271 0.00419 1.92577 A77 1.91945 -0.00031 -0.00049 0.00061 0.00012 1.91957 A78 1.93410 0.00003 0.00336 -0.00386 -0.00044 1.93367 A79 1.89533 0.00012 -0.00172 0.00213 0.00039 1.89572 A80 1.93236 0.00005 -0.00383 0.00381 -0.00004 1.93232 A81 1.99755 0.00148 -0.00397 0.00109 -0.00259 1.99496 A82 1.90590 0.00038 0.00454 -0.01824 -0.01356 1.89234 A83 1.92961 -0.00143 0.00172 -0.00597 -0.00433 1.92527 A84 1.85159 0.00080 -0.00120 0.01367 0.01246 1.86405 A85 1.95115 0.00159 0.00023 0.00030 0.00041 1.95156 A86 1.89282 -0.00136 -0.00113 0.00694 0.00584 1.89865 A87 1.92971 -0.00002 -0.00425 0.00392 -0.00030 1.92940 A88 1.88102 0.00152 -0.00234 -0.00006 -0.00233 1.87869 A89 1.94095 -0.00081 0.00060 -0.00340 -0.00287 1.93808 A90 1.95197 -0.00007 -0.00029 0.00241 0.00215 1.95412 A91 1.86350 -0.00071 0.00309 -0.00047 0.00259 1.86609 A92 1.90930 -0.00014 -0.00036 0.00231 0.00195 1.91125 A93 1.91448 0.00021 -0.00059 -0.00081 -0.00139 1.91309 A94 1.87934 -0.00050 -0.00219 0.00316 0.00092 1.88026 A95 1.90073 0.00108 0.00301 0.00532 0.00830 1.90903 A96 1.93503 -0.00097 -0.00462 -0.00464 -0.00927 1.92576 A97 1.94646 0.00173 -0.00005 0.00789 0.00780 1.95426 A98 1.91642 -0.00125 0.00360 -0.00974 -0.00616 1.91027 A99 1.88630 -0.00008 0.00015 -0.00189 -0.00170 1.88459 A100 1.84236 0.00002 -0.00034 -0.00104 -0.00138 1.84098 A101 1.91696 0.00034 0.00307 -0.00393 -0.00082 1.91614 A102 1.99701 -0.00248 0.00010 -0.00499 -0.00491 1.99210 A103 1.88860 0.00081 -0.00173 0.00209 0.00035 1.88895 A104 1.87077 0.00119 -0.00140 0.00334 0.00191 1.87268 A105 1.90843 -0.00045 -0.00027 -0.00045 -0.00073 1.90770 A106 1.88059 0.00062 0.00018 0.00418 0.00437 1.88496 A107 1.93048 0.00002 0.00060 -0.00175 -0.00112 1.92936 A108 1.95727 -0.00051 -0.00065 -0.00121 -0.00188 1.95539 A109 1.89763 -0.00006 0.00015 -0.00193 -0.00179 1.89584 A110 1.94613 0.00056 0.00048 0.00192 0.00238 1.94852 A111 1.89656 -0.00004 -0.00094 0.00128 0.00033 1.89689 A112 1.83175 0.00003 0.00032 0.00187 0.00219 1.83393 A113 1.94043 -0.00074 -0.00621 0.00638 0.00030 1.94074 A114 1.87050 0.00178 -0.00078 0.00285 0.00194 1.87244 A115 1.92034 0.00016 0.00187 -0.00220 -0.00035 1.92000 A116 1.94287 -0.00313 0.00557 -0.00779 -0.00228 1.94059 A117 1.88457 0.00114 0.00277 -0.00236 0.00040 1.88498 A118 1.90517 0.00080 -0.00327 0.00313 -0.00004 1.90512 A119 1.91621 -0.00019 0.00520 -0.00567 -0.00037 1.91584 A120 1.91583 -0.00147 -0.00003 0.00620 0.00605 1.92187 A121 1.90421 0.00020 0.00343 -0.00954 -0.00610 1.89811 A122 1.98593 0.00077 -0.00796 0.01115 0.00317 1.98911 A123 1.90897 0.00070 -0.00092 0.00291 0.00203 1.91100 A124 1.82975 0.00000 0.00030 -0.00583 -0.00545 1.82430 A125 1.83961 0.00029 -0.00034 0.00333 0.00299 1.84261 A126 1.90065 0.00016 -0.00057 0.00064 0.00007 1.90073 A127 1.94403 0.00430 -0.00564 0.01112 0.00549 1.94952 A128 2.00479 -0.00042 0.00067 -0.00178 -0.00106 2.00373 A129 1.91543 -0.00283 0.00647 -0.01126 -0.00479 1.91065 A130 1.87309 0.00055 -0.00343 -0.00167 -0.00509 1.86801 A131 1.89073 0.00054 0.00004 0.00516 0.00523 1.89596 A132 1.94016 0.00177 0.00137 0.00344 0.00478 1.94494 A133 1.96156 0.00030 -0.00105 -0.00034 -0.00135 1.96021 A134 1.87995 -0.00029 -0.00379 0.00494 0.00116 1.88112 A135 1.92668 -0.00003 -0.00052 0.00072 0.00022 1.92690 A136 1.88956 -0.00008 -0.00024 0.00039 0.00015 1.88970 A137 1.88808 0.00006 0.00118 -0.00109 0.00009 1.88817 A138 1.97909 0.00018 -0.00030 0.00133 0.00103 1.98012 A139 1.84441 -0.00010 0.00043 -0.00098 -0.00055 1.84386 A140 1.93423 -0.00003 -0.00048 -0.00052 -0.00099 1.93324 A141 1.87914 0.00018 -0.00016 0.00105 0.00089 1.88003 A142 1.88720 -0.00045 0.00255 -0.00909 -0.00638 1.88082 A143 1.91425 -0.00031 -0.00035 0.01364 0.01332 1.92757 A144 1.88971 -0.00013 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D212 1.05406 -0.00120 0.00732 -0.01361 -0.00635 1.04771 D213 -1.00471 0.00002 -0.00132 -0.00181 -0.00315 -1.00786 D214 1.15589 0.00078 -0.00704 0.00688 -0.00012 1.15577 D215 -1.03687 -0.00103 0.00607 -0.01130 -0.00519 -1.04206 D216 -3.09564 0.00019 -0.00257 0.00051 -0.00199 -3.09763 D217 1.18829 0.00145 0.06498 -0.03977 0.02515 1.21344 D218 -0.90773 0.00072 0.05616 -0.03518 0.02094 -0.88680 D219 -2.99356 0.00160 0.05498 -0.02997 0.02495 -2.96861 D220 -2.96962 -0.00019 0.06015 -0.03477 0.02541 -2.94422 D221 1.21753 -0.00092 0.05133 -0.03018 0.02119 1.23873 D222 -0.86829 -0.00004 0.05015 -0.02498 0.02521 -0.84308 D223 -0.89095 -0.00019 0.06495 -0.04048 0.02448 -0.86647 D224 -2.98697 -0.00092 0.05613 -0.03589 0.02026 -2.96671 D225 1.21039 -0.00004 0.05495 -0.03069 0.02428 1.23467 D226 0.97495 0.00034 -0.01091 0.02589 0.01508 0.99003 D227 3.11594 0.00087 -0.01723 0.04507 0.02784 -3.13941 D228 -1.06335 0.00086 -0.01509 0.03451 0.01943 -1.04393 D229 3.12982 -0.00117 -0.01278 0.03772 0.02504 -3.12833 D230 -1.01238 -0.00064 -0.01910 0.05690 0.03780 -0.97458 D231 1.09151 -0.00065 -0.01696 0.04634 0.02940 1.12091 D232 -1.11396 -0.00022 -0.01777 0.03924 0.02153 -1.09244 D233 1.02702 0.00031 -0.02409 0.05842 0.03429 1.06131 D234 3.13092 0.00030 -0.02195 0.04786 0.02588 -3.12639 D235 1.24930 0.00089 -0.03618 0.08993 0.05379 1.30309 D236 -0.90577 0.00170 -0.03721 0.08455 0.04728 -0.85849 D237 -2.99074 0.00042 -0.03203 0.07864 0.04662 -2.94412 D238 -1.05540 -0.00019 -0.00034 0.00383 0.00346 -1.05194 D239 1.06797 -0.00011 0.00019 0.00383 0.00401 1.07198 D240 -3.11788 -0.00008 -0.00045 0.00312 0.00266 -3.11522 D241 3.12207 0.00031 -0.02598 -0.01629 -0.04228 3.07979 D242 1.05272 0.00034 -0.02672 -0.00919 -0.03589 1.01683 D243 -1.05598 -0.00076 -0.02209 -0.01775 -0.03985 -1.09583 D244 0.96161 0.00011 0.00495 -0.00894 -0.00399 0.95762 D245 -1.21256 -0.00012 0.00456 -0.00975 -0.00519 -1.21775 D246 2.96114 -0.00004 0.00535 -0.00799 -0.00264 2.95850 D247 3.08522 0.00011 0.00405 -0.00696 -0.00291 3.08232 D248 0.91106 -0.00011 0.00366 -0.00777 -0.00411 0.90694 D249 -1.19843 -0.00003 0.00445 -0.00601 -0.00156 -1.20000 D250 -1.07598 0.00011 0.00358 -0.00748 -0.00390 -1.07988 D251 3.03304 -0.00011 0.00319 -0.00829 -0.00511 3.02793 D252 0.92355 -0.00003 0.00397 -0.00653 -0.00256 0.92099 D253 2.92641 -0.00007 0.00630 -0.01587 -0.00955 2.91685 D254 0.78217 -0.00010 0.00734 -0.01797 -0.01064 0.77153 D255 -1.28873 -0.00006 0.00732 -0.01725 -0.00993 -1.29866 D256 1.99229 -0.00048 0.06873 -0.12228 -0.05348 1.93881 D257 -0.13402 -0.00097 0.07377 -0.12943 -0.05567 -0.18969 D258 -2.23219 -0.00128 0.07432 -0.12711 -0.05286 -2.28504 D259 -3.13384 -0.00033 0.03197 -0.01432 0.01764 -3.11619 D260 -1.04759 0.00067 0.04089 -0.01815 0.02271 -1.02487 D261 1.07038 -0.00020 0.03692 -0.01748 0.01948 1.08986 D262 0.96935 0.00016 0.00042 0.00295 0.00336 0.97272 D263 3.11929 -0.00007 0.00050 0.00413 0.00463 3.12392 D264 -1.06181 -0.00002 0.00026 0.00294 0.00320 -1.05861 Item Value Threshold Converged? Maximum Force 0.025955 0.002500 NO RMS Force 0.002877 0.001667 NO Maximum Displacement 0.482231 0.010000 NO RMS Displacement 0.081285 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107397 0.565801 1.650916 2 6 0 -0.634384 -0.788650 1.508183 3 8 0 0.835310 0.690993 0.422755 4 6 0 -0.800777 1.798648 1.898704 5 8 0 -1.881460 -0.862676 2.216138 6 6 0 0.133685 -1.974424 2.099143 7 6 0 1.761809 1.721628 0.285118 8 6 0 -2.063183 1.474561 2.692468 9 8 0 -0.044122 2.849083 2.508949 10 6 0 -2.741987 0.243564 2.079740 11 8 0 1.459971 -2.047019 1.594884 12 8 0 2.769585 1.175099 -0.566389 13 6 0 1.152607 3.017057 -0.329189 14 8 0 -2.881818 2.628945 2.699181 15 8 0 -3.061060 0.557411 0.747945 16 6 0 1.880356 -3.286844 1.115572 17 6 0 3.914091 2.010048 -0.799090 18 6 0 2.193910 3.745669 -1.179869 19 8 0 0.002318 2.699134 -1.105017 20 6 0 -3.947385 -0.332651 0.059697 21 8 0 1.537050 -3.492862 -0.242296 22 6 0 3.405485 -3.344332 1.264114 23 6 0 3.595506 3.507435 -0.631318 24 6 0 5.116628 1.529893 0.012978 25 8 0 1.863460 5.124281 -1.211867 26 6 0 -3.625135 -0.190185 -1.437154 27 6 0 -5.412190 0.046959 0.341784 28 6 0 2.080663 -2.511080 -1.147280 29 6 0 4.016511 -2.249450 0.393763 30 8 0 3.771487 -3.201990 2.620250 31 8 0 4.488282 4.312488 -1.406433 32 8 0 5.700704 0.434744 -0.683629 33 8 0 -4.571813 -0.950409 -2.214735 34 6 0 -2.234322 -0.670393 -1.822438 35 6 0 -6.355270 -0.723622 -0.586319 36 8 0 -5.758521 -0.136856 1.715607 37 6 0 3.627214 -2.473805 -1.069999 38 6 0 1.611000 -2.874294 -2.539947 39 8 0 5.441621 -2.174758 0.617071 40 6 0 -5.913783 -0.565257 -2.051003 41 8 0 -2.028844 -1.977218 -1.315981 42 8 0 -7.676534 -0.278535 -0.345164 43 8 0 4.142219 -1.517272 -1.968617 44 8 0 0.198660 -2.637934 -2.628314 45 8 0 -6.160832 0.766392 -2.441042 46 1 0 0.823349 0.512855 2.486849 47 1 0 -0.813527 -0.963827 0.445978 48 1 0 -1.113631 2.179962 0.926433 49 1 0 -0.427129 -2.885564 1.863164 50 1 0 0.171605 -1.864972 3.191902 51 1 0 2.193696 1.978546 1.268218 52 1 0 -1.789974 1.183683 3.724719 53 1 0 -0.038828 2.694970 3.467074 54 1 0 -3.642482 -0.032974 2.635771 55 1 0 0.879812 3.675641 0.504186 56 1 0 -3.776715 2.357777 2.959289 57 1 0 1.409002 -4.113155 1.662073 58 1 0 4.164200 1.874886 -1.857404 59 1 0 2.155862 3.316366 -2.194014 60 1 0 -0.361736 3.549294 -1.401246 61 1 0 -3.749532 -1.367569 0.363415 62 1 0 3.727443 -4.328340 0.876570 63 1 0 3.635863 3.821361 0.423119 64 1 0 4.785534 1.246013 1.021835 65 1 0 5.858974 2.339091 0.113482 66 1 0 2.624172 5.563952 -1.628899 67 1 0 -3.704141 0.871947 -1.706084 68 1 0 -5.537115 1.117437 0.157773 69 1 0 1.704261 -1.513748 -0.889217 70 1 0 3.635494 -1.281058 0.728200 71 1 0 4.696956 -2.903988 2.610965 72 1 0 5.280146 4.497287 -0.881173 73 1 0 6.091528 -0.214279 -0.071421 74 1 0 -2.179821 -0.651762 -2.922812 75 1 0 -1.495774 0.047337 -1.437521 76 1 0 -6.257213 -1.802328 -0.360056 77 1 0 -5.871311 -1.089815 1.867132 78 1 0 4.011704 -3.465253 -1.374032 79 1 0 1.830379 -3.934256 -2.732957 80 1 0 2.152369 -2.252153 -3.261072 81 1 0 5.858894 -2.933538 0.174495 82 1 0 -6.474824 -1.265337 -2.690375 83 1 0 -1.153914 -2.291035 -1.620788 84 1 0 -8.241582 -0.607843 -1.061237 85 1 0 4.525674 -0.768103 -1.467033 86 1 0 -0.102776 -2.892664 -3.512094 87 1 0 -5.860886 0.849189 -3.361037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0988829 0.0483550 0.0417699 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6962.8639611182 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.31634874 A.U. after 12 cycles Convg = 0.1295D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022455517 RMS 0.003155023 Step number 27 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.20D-01 RLast= 4.93D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00250 0.00332 0.00430 0.00472 Eigenvalues --- 0.00485 0.00516 0.00548 0.00679 0.00704 Eigenvalues --- 0.00840 0.00888 0.01001 0.01121 0.01196 Eigenvalues --- 0.01252 0.01280 0.01303 0.01321 0.01330 Eigenvalues --- 0.01334 0.01337 0.01340 0.01346 0.01369 Eigenvalues --- 0.01393 0.01412 0.01460 0.01554 0.01781 Eigenvalues --- 0.02168 0.02405 0.02499 0.02644 0.02785 Eigenvalues --- 0.02902 0.02969 0.03074 0.03187 0.03402 Eigenvalues --- 0.03494 0.03891 0.03946 0.04135 0.04161 Eigenvalues --- 0.04325 0.04331 0.04486 0.04534 0.04633 Eigenvalues --- 0.04660 0.04687 0.04791 0.04818 0.04856 Eigenvalues --- 0.04922 0.04952 0.04966 0.05076 0.05091 Eigenvalues --- 0.05120 0.05184 0.05252 0.05329 0.05450 Eigenvalues --- 0.05510 0.05579 0.05687 0.05760 0.05829 Eigenvalues --- 0.05844 0.05888 0.05925 0.06030 0.06054 Eigenvalues --- 0.06160 0.06235 0.06369 0.06421 0.06473 Eigenvalues --- 0.06506 0.06526 0.06602 0.06794 0.06892 Eigenvalues --- 0.06905 0.06976 0.07132 0.07158 0.07264 Eigenvalues --- 0.07321 0.07390 0.07680 0.07838 0.07997 Eigenvalues --- 0.08215 0.08535 0.08779 0.08989 0.09191 Eigenvalues --- 0.09350 0.09578 0.10244 0.10411 0.10699 Eigenvalues --- 0.10804 0.11045 0.11075 0.11282 0.11436 Eigenvalues --- 0.11610 0.12276 0.12622 0.13471 0.13659 Eigenvalues --- 0.13771 0.13856 0.14485 0.14960 0.15199 Eigenvalues --- 0.15656 0.15773 0.15964 0.15994 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16021 0.16058 Eigenvalues --- 0.16067 0.16110 0.16163 0.16292 0.16327 Eigenvalues --- 0.16537 0.16661 0.16984 0.17182 0.17315 Eigenvalues --- 0.17592 0.18087 0.18340 0.18565 0.18690 Eigenvalues --- 0.19060 0.19522 0.19752 0.19890 0.20261 Eigenvalues --- 0.20551 0.20738 0.21081 0.21726 0.22548 Eigenvalues --- 0.22808 0.23724 0.24594 0.25121 0.25420 Eigenvalues --- 0.25683 0.25998 0.26199 0.26480 0.26601 Eigenvalues --- 0.26712 0.26812 0.26988 0.27018 0.27092 Eigenvalues --- 0.27417 0.27460 0.27550 0.27633 0.27976 Eigenvalues --- 0.28556 0.29351 0.31425 0.32647 0.33738 Eigenvalues --- 0.34183 0.34202 0.34262 0.34284 0.34290 Eigenvalues --- 0.34293 0.34308 0.34322 0.34330 0.34368 Eigenvalues --- 0.34385 0.34398 0.34407 0.34424 0.34435 Eigenvalues --- 0.34497 0.34507 0.34519 0.34571 0.34591 Eigenvalues --- 0.34593 0.34620 0.34691 0.34706 0.34784 Eigenvalues --- 0.34882 0.35425 0.35683 0.37267 0.37588 Eigenvalues --- 0.37782 0.37842 0.38169 0.38352 0.38664 Eigenvalues --- 0.38843 0.38942 0.39063 0.39373 0.40231 Eigenvalues --- 0.41002 0.41175 0.41300 0.41353 0.41419 Eigenvalues --- 0.41425 0.41468 0.41495 0.41644 0.41705 Eigenvalues --- 0.41988 0.42163 0.42624 0.44007 0.45037 Eigenvalues --- 0.49963 0.51058 0.51089 0.51190 0.51219 Eigenvalues --- 0.51248 0.51311 0.51344 0.51353 0.51369 Eigenvalues --- 0.51387 0.51395 0.51478 0.51766 0.56909 Eigenvalues --- 0.68351 1.01352 2.05909 5.57089 20.95203 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.23969 0.42165 0.20050 -0.22939 0.27131 DIIS coeff's: -0.04851 0.00050 0.09648 0.37254 -0.32478 Cosine: 0.754 > 0.000 Length: 0.838 GDIIS step was calculated using 10 of the last 27 vectors. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.04621445 RMS(Int)= 0.00066732 Iteration 2 RMS(Cart)= 0.00154651 RMS(Int)= 0.00004750 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00004750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004750 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93069 -0.00444 0.00117 0.00091 0.00210 2.93279 R2 2.70826 -0.00241 -0.00016 -0.00101 -0.00117 2.70708 R3 2.93126 0.00032 0.00209 -0.00202 0.00012 2.93138 R4 2.08228 0.00037 0.00073 -0.00057 0.00016 2.08244 R5 2.71350 0.00518 0.00097 -0.00140 -0.00045 2.71305 R6 2.89395 0.00115 0.00217 -0.00134 0.00082 2.89477 R7 2.06236 -0.00010 -0.00087 0.00079 -0.00008 2.06228 R8 2.63178 -0.00184 0.00137 -0.00140 -0.00003 2.63175 R9 2.88378 0.00017 -0.00255 0.00186 -0.00068 2.88309 R10 2.70458 0.00048 -0.00001 0.00072 0.00071 2.70529 R11 2.06023 0.00013 -0.00008 -0.00001 -0.00009 2.06013 R12 2.66101 0.00488 0.00217 -0.00126 0.00085 2.66186 R13 2.68486 0.00928 -0.00293 0.00243 -0.00050 2.68436 R14 2.07042 0.00010 0.00054 -0.00015 0.00039 2.07080 R15 2.07658 -0.00011 0.00024 -0.00062 -0.00038 2.07621 R16 2.69865 -0.00482 -0.00121 -0.00073 -0.00187 2.69679 R17 2.94375 0.00023 0.00173 -0.00099 0.00075 2.94450 R18 2.08643 -0.00063 -0.00113 0.00042 -0.00070 2.08573 R19 2.89786 0.00157 -0.00029 -0.00114 -0.00144 2.89642 R20 2.67435 0.00030 0.00051 -0.00000 0.00051 2.67486 R21 2.09137 0.00003 -0.00023 0.00019 -0.00004 2.09133 R22 1.83389 0.00021 0.00035 -0.00031 0.00004 1.83393 R23 2.65504 -0.00027 0.00368 -0.00253 0.00116 2.65620 R24 2.06710 -0.00008 0.00023 0.00006 0.00029 2.06739 R25 2.63454 0.00737 0.00087 0.00368 0.00455 2.63909 R26 2.71305 -0.00577 -0.00251 0.00132 -0.00124 2.71181 R27 2.89001 0.00334 0.00073 -0.00025 0.00047 2.89049 R28 2.68989 -0.00019 0.00050 -0.00187 -0.00137 2.68852 R29 2.07239 0.00014 -0.00036 0.00140 0.00104 2.07343 R30 1.83413 0.00016 0.00032 -0.00037 -0.00005 1.83408 R31 2.70665 0.00065 0.00277 -0.00356 -0.00080 2.70585 R32 2.67522 0.00551 0.00110 -0.00049 0.00060 2.67582 R33 2.89775 0.00544 0.00083 0.00260 0.00342 2.90117 R34 2.07322 -0.00057 0.00019 -0.00081 -0.00062 2.07259 R35 2.91031 0.00018 0.00056 -0.00092 -0.00044 2.90987 R36 2.88831 -0.00025 -0.00071 -0.00213 -0.00284 2.88547 R37 2.07083 0.00033 0.00013 0.00062 0.00075 2.07158 R38 2.87967 0.00112 0.00035 -0.00134 -0.00094 2.87873 R39 2.67968 0.00040 0.00104 -0.00043 0.00060 2.68028 R40 2.08234 -0.00004 -0.00021 -0.00026 -0.00048 2.08186 R41 1.83514 0.00007 0.00054 -0.00068 -0.00013 1.83500 R42 2.90594 -0.00383 0.00381 -0.00356 0.00027 2.90622 R43 2.90878 0.00067 0.00115 -0.00295 -0.00178 2.90700 R44 2.07220 -0.00002 0.00075 -0.00095 -0.00021 2.07199 R45 2.72436 0.00373 0.00022 -0.00189 -0.00166 2.72270 R46 2.88431 0.00361 0.00005 0.00269 0.00273 2.88705 R47 2.66801 0.00030 0.00147 -0.00123 0.00024 2.66825 R48 2.08908 -0.00042 0.00022 -0.00065 -0.00043 2.08865 R49 2.70301 0.00016 0.00081 -0.00040 0.00041 2.70342 R50 2.08043 -0.00002 0.00017 -0.00004 0.00012 2.08055 R51 2.68963 0.00082 -0.00071 -0.00039 -0.00110 2.68853 R52 2.07698 -0.00040 0.00051 -0.00050 0.00001 2.07699 R53 2.08383 -0.00029 0.00007 -0.00014 -0.00007 2.08376 R54 1.83791 0.00015 0.00043 -0.00063 -0.00020 1.83771 R55 2.72460 -0.00032 -0.00036 0.00067 0.00032 2.72491 R56 2.87425 -0.00525 0.00126 0.00055 0.00181 2.87606 R57 2.07585 -0.00001 0.00003 -0.00012 -0.00009 2.07577 R58 2.89355 0.00039 0.00031 -0.00048 -0.00018 2.89336 R59 2.69981 0.00016 -0.00041 0.00071 0.00030 2.70011 R60 2.06611 0.00012 0.00013 -0.00012 0.00001 2.06612 R61 2.92705 -0.00123 -0.00380 0.00399 0.00019 2.92724 R62 2.86094 0.00253 0.00131 0.00174 0.00306 2.86400 R63 2.07263 -0.00030 -0.00052 0.00034 -0.00018 2.07245 R64 2.89349 -0.00131 0.00054 -0.00036 0.00019 2.89368 R65 2.72958 0.00061 -0.00265 0.00248 -0.00018 2.72940 R66 2.06560 -0.00005 -0.00094 0.00068 -0.00027 2.06534 R67 1.83740 0.00018 0.00022 -0.00035 -0.00013 1.83727 R68 1.82933 0.00017 0.00029 -0.00023 0.00007 1.82939 R69 1.84069 -0.00032 -0.00393 0.00444 0.00050 1.84119 R70 2.65642 -0.00038 0.00035 0.00017 0.00051 2.65693 R71 2.67682 -0.00253 0.00190 -0.00240 -0.00049 2.67633 R72 2.08225 0.00007 -0.00033 0.00057 0.00024 2.08249 R73 2.07762 -0.00029 -0.00059 0.00015 -0.00044 2.07718 R74 2.90630 0.00064 -0.00043 0.00092 0.00047 2.90678 R75 2.67381 0.00020 0.00073 -0.00046 0.00026 2.67407 R76 2.09105 -0.00004 -0.00050 0.00040 -0.00010 2.09095 R77 1.83587 0.00012 0.00046 -0.00059 -0.00013 1.83574 R78 2.66425 0.00066 0.00350 -0.00225 0.00124 2.66549 R79 2.09004 0.00005 0.00076 -0.00093 -0.00017 2.08987 R80 2.71120 -0.00528 0.00565 -0.00559 0.00006 2.71126 R81 2.07775 0.00009 -0.00148 0.00197 0.00049 2.07825 R82 2.07023 0.00005 0.00043 -0.00058 -0.00015 2.07008 R83 1.83774 0.00023 0.00076 -0.00066 0.00010 1.83784 R84 2.66341 0.00041 0.00111 -0.00112 -0.00002 2.66339 R85 2.08185 -0.00002 -0.00012 0.00012 0.00000 2.08185 R86 1.84855 -0.00094 0.00238 -0.00094 0.00144 1.84999 R87 1.83263 0.00015 0.00045 -0.00053 -0.00008 1.83255 R88 1.85143 -0.00008 -0.00265 0.00285 0.00019 1.85162 R89 1.82905 0.00063 0.00216 -0.00166 0.00050 1.82955 R90 1.83529 0.00013 0.00035 -0.00046 -0.00010 1.83518 A1 1.81353 -0.00729 0.00705 -0.00837 -0.00130 1.81223 A2 2.01396 0.00375 -0.00149 0.00380 0.00243 2.01639 A3 1.91626 -0.00196 -0.00235 0.00301 0.00061 1.91687 A4 1.94426 0.00786 -0.00689 0.00207 -0.00493 1.93933 A5 1.90107 -0.00187 0.00337 -0.00208 0.00135 1.90242 A6 1.87278 -0.00086 0.00063 0.00117 0.00176 1.87454 A7 1.99879 -0.00214 -0.00247 0.00016 -0.00239 1.99640 A8 1.98323 -0.01199 0.00588 -0.00368 0.00215 1.98537 A9 1.88417 0.00197 0.00008 -0.00157 -0.00143 1.88275 A10 1.77768 0.00663 -0.00485 0.00897 0.00405 1.78172 A11 1.90607 0.00231 0.00249 -0.00147 0.00100 1.90707 A12 1.91094 0.00390 -0.00118 -0.00216 -0.00329 1.90765 A13 2.07972 0.00338 0.00194 0.00052 0.00246 2.08218 A14 1.98083 -0.00327 -0.00133 0.00045 -0.00076 1.98006 A15 1.91975 0.00082 -0.00008 0.00305 0.00289 1.92264 A16 1.87920 0.00179 0.00027 -0.00143 -0.00116 1.87803 A17 1.95136 0.00051 0.00154 0.00122 0.00276 1.95412 A18 1.87629 0.00120 0.00160 -0.00468 -0.00316 1.87313 A19 1.84966 -0.00081 -0.00208 0.00110 -0.00095 1.84871 A20 2.02916 0.00241 0.00217 -0.00510 -0.00286 2.02629 A21 1.95066 0.00449 0.00216 -0.01185 -0.00977 1.94088 A22 1.87978 0.00344 0.00234 0.00326 0.00546 1.88524 A23 1.90067 -0.00528 -0.00401 0.00423 0.00026 1.90093 A24 1.93788 0.00252 0.00156 0.00183 0.00319 1.94107 A25 1.90267 -0.00563 -0.00183 0.00065 -0.00113 1.90154 A26 1.89092 0.00031 -0.00010 0.00236 0.00229 1.89321 A27 1.81851 -0.00972 0.00321 -0.00793 -0.00469 1.81382 A28 1.97601 0.01207 0.00372 -0.00270 0.00114 1.97715 A29 1.92244 -0.00329 -0.00278 0.00440 0.00160 1.92403 A30 1.93810 0.00195 0.00094 -0.00119 -0.00039 1.93771 A31 1.92190 -0.00081 -0.00307 0.00369 0.00069 1.92258 A32 1.88662 -0.00056 -0.00209 0.00365 0.00152 1.88814 A33 1.90586 0.00410 -0.00334 0.00075 -0.00259 1.90327 A34 1.88364 0.00041 0.00180 -0.00162 0.00018 1.88381 A35 1.91426 -0.00278 0.00036 -0.00063 -0.00026 1.91401 A36 1.98301 -0.00265 0.00006 0.00016 0.00019 1.98320 A37 1.84520 0.00003 0.00044 0.00083 0.00131 1.84651 A38 1.93133 0.00084 0.00058 0.00053 0.00111 1.93243 A39 1.88315 0.00030 0.00022 -0.00009 0.00013 1.88328 A40 1.89803 -0.00448 -0.00540 0.00673 0.00139 1.89942 A41 1.98897 0.00435 0.00458 -0.00062 0.00396 1.99292 A42 1.82889 0.00257 0.00122 -0.00283 -0.00160 1.82728 A43 1.87545 0.00247 0.00065 -0.00118 -0.00060 1.87485 A44 1.94361 -0.00134 -0.00151 0.00017 -0.00132 1.94229 A45 1.92982 -0.00374 0.00024 -0.00209 -0.00183 1.92798 A46 2.03638 0.02246 0.00390 0.00021 0.00411 2.04050 A47 2.02266 0.00040 0.00154 0.00084 0.00217 2.02484 A48 1.92759 -0.00230 -0.00233 0.00364 0.00109 1.92868 A49 1.92328 0.00075 -0.00041 0.00130 0.00091 1.92420 A50 1.87235 0.00054 0.00103 -0.00024 0.00087 1.87323 A51 1.93207 0.00038 -0.00161 -0.00177 -0.00323 1.92884 A52 1.88174 0.00104 0.00353 -0.00336 0.00020 1.88195 A53 1.92549 -0.00042 -0.00012 0.00040 0.00026 1.92575 A54 1.88255 0.00018 -0.00042 0.00086 0.00044 1.88298 A55 2.04565 -0.00646 0.00323 -0.00477 -0.00154 2.04411 A56 1.96716 0.01427 0.00840 -0.00326 0.00511 1.97226 A57 1.87543 -0.00553 0.00596 0.00227 0.00829 1.88371 A58 1.94873 -0.00383 -0.00498 -0.00399 -0.00899 1.93974 A59 1.90567 -0.00714 -0.00088 0.00638 0.00563 1.91130 A60 1.83796 0.00125 -0.00637 0.00010 -0.00637 1.83160 A61 1.92925 0.00100 -0.00263 -0.00137 -0.00397 1.92527 A62 1.96371 0.00140 -0.00215 0.00447 0.00215 1.96586 A63 1.93734 -0.00661 -0.00648 0.00201 -0.00433 1.93301 A64 1.84082 0.00075 0.00354 -0.00566 -0.00209 1.83872 A65 1.99360 0.00372 -0.00343 0.00560 0.00234 1.99594 A66 1.84663 0.00010 0.00617 -0.00383 0.00237 1.84900 A67 1.87004 0.00080 0.00400 -0.00450 -0.00060 1.86945 A68 1.93002 -0.00041 -0.00273 0.00478 0.00189 1.93191 A69 1.89343 0.00037 0.00101 -0.00170 -0.00057 1.89286 A70 1.87844 -0.00009 -0.00071 0.00001 -0.00074 1.87770 A71 1.95460 0.00014 0.00083 -0.00165 -0.00083 1.95377 A72 1.87774 -0.00008 0.00209 -0.00271 -0.00053 1.87721 A73 1.92832 0.00006 -0.00058 0.00140 0.00081 1.92913 A74 1.84801 -0.00021 -0.00092 -0.00026 -0.00118 1.84683 A75 1.85510 0.00196 0.00249 0.00209 0.00456 1.85966 A76 1.92577 -0.00112 -0.00091 -0.00031 -0.00123 1.92454 A77 1.91957 -0.00004 -0.00019 -0.00130 -0.00148 1.91809 A78 1.93367 -0.00086 0.00249 -0.00173 0.00082 1.93449 A79 1.89572 -0.00100 -0.00104 -0.00003 -0.00109 1.89463 A80 1.93232 0.00108 -0.00266 0.00128 -0.00139 1.93093 A81 1.99496 0.00255 -0.00094 0.00119 0.00052 1.99548 A82 1.89234 0.00471 0.01070 -0.00334 0.00745 1.89979 A83 1.92527 -0.00368 0.00462 -0.00527 -0.00063 1.92465 A84 1.86405 0.00045 -0.00862 0.00613 -0.00255 1.86150 A85 1.95156 0.00073 0.00026 0.00034 0.00068 1.95224 A86 1.89865 -0.00305 -0.00413 0.00135 -0.00283 1.89583 A87 1.92940 0.00089 -0.00321 0.00106 -0.00215 1.92726 A88 1.87869 -0.00111 -0.00039 0.00107 0.00057 1.87926 A89 1.93808 0.00035 0.00240 -0.00148 0.00105 1.93913 A90 1.95412 0.00019 -0.00113 0.00069 -0.00048 1.95364 A91 1.86609 0.00153 0.00073 -0.00084 -0.00007 1.86602 A92 1.91125 -0.00082 -0.00168 -0.00026 -0.00190 1.90935 A93 1.91309 -0.00010 0.00006 0.00075 0.00077 1.91386 A94 1.88026 -0.00029 -0.00116 -0.00508 -0.00620 1.87406 A95 1.90903 -0.00090 -0.00224 0.00415 0.00194 1.91096 A96 1.92576 0.00122 0.00216 -0.00306 -0.00089 1.92487 A97 1.95426 -0.00209 -0.00473 0.00325 -0.00143 1.95283 A98 1.91027 0.00216 0.00479 0.00139 0.00617 1.91644 A99 1.88459 -0.00006 0.00114 -0.00070 0.00042 1.88502 A100 1.84098 0.00035 0.00050 0.00030 0.00080 1.84178 A101 1.91614 0.00163 0.00229 -0.00308 -0.00075 1.91539 A102 1.99210 -0.00834 0.00245 -0.00409 -0.00167 1.99043 A103 1.88895 0.00251 -0.00067 0.00033 -0.00033 1.88862 A104 1.87268 0.00240 -0.00205 0.00245 0.00035 1.87302 A105 1.90770 -0.00133 0.00027 -0.00018 0.00007 1.90777 A106 1.88496 0.00326 -0.00238 0.00479 0.00243 1.88739 A107 1.92936 0.00009 0.00118 -0.00243 -0.00122 1.92813 A108 1.95539 0.00048 0.00064 -0.00164 -0.00102 1.95437 A109 1.89584 -0.00020 0.00139 -0.00157 -0.00019 1.89566 A110 1.94852 -0.00016 -0.00155 0.00408 0.00251 1.95102 A111 1.89689 -0.00013 -0.00086 0.00109 0.00023 1.89712 A112 1.83393 -0.00011 -0.00087 0.00058 -0.00028 1.83365 A113 1.94074 0.00108 -0.00594 -0.00052 -0.00640 1.93434 A114 1.87244 0.00523 -0.00023 -0.00084 -0.00119 1.87125 A115 1.92000 -0.00141 0.00225 0.00381 0.00606 1.92606 A116 1.94059 -0.01102 0.00317 -0.00519 -0.00205 1.93854 A117 1.88498 0.00215 0.00213 0.00064 0.00281 1.88778 A118 1.90512 0.00398 -0.00138 0.00223 0.00092 1.90604 A119 1.91584 -0.00370 0.00275 -0.00184 0.00106 1.91690 A120 1.92187 0.00324 -0.00277 0.00132 -0.00151 1.92036 A121 1.89811 0.00077 0.00699 -0.00765 -0.00069 1.89742 A122 1.98911 -0.00211 -0.00846 0.00577 -0.00271 1.98640 A123 1.91100 0.00299 -0.00130 0.00508 0.00380 1.91480 A124 1.82430 -0.00086 0.00336 -0.00331 0.00011 1.82441 A125 1.84261 -0.00050 -0.00234 0.00189 -0.00045 1.84216 A126 1.90073 0.00020 -0.00081 0.00084 0.00003 1.90075 A127 1.94952 -0.00465 -0.00900 0.00736 -0.00164 1.94788 A128 2.00373 -0.00098 0.00139 -0.00145 -0.00001 2.00372 A129 1.91065 -0.01021 0.00690 -0.00584 0.00107 1.91172 A130 1.86801 0.00336 0.00244 -0.00111 0.00135 1.86935 A131 1.89596 0.00185 -0.00310 0.00031 -0.00280 1.89316 A132 1.94494 0.00364 -0.00201 0.00569 0.00372 1.94866 A133 1.96021 0.00261 -0.00114 -0.00108 -0.00222 1.95799 A134 1.88112 -0.00107 -0.00317 0.00203 -0.00115 1.87997 A135 1.92690 0.00028 -0.00043 0.00026 -0.00015 1.92675 A136 1.88970 -0.00019 0.00022 -0.00081 -0.00060 1.88910 A137 1.88817 -0.00001 0.00076 -0.00058 0.00017 1.88834 A138 1.98012 0.00005 -0.00115 0.00140 0.00024 1.98036 A139 1.84386 -0.00021 0.00082 -0.00077 0.00004 1.84390 A140 1.93324 0.00008 -0.00013 0.00045 0.00032 1.93356 A141 1.88003 0.00008 -0.00097 0.00128 0.00031 1.88035 A142 1.88082 0.00227 0.00743 -0.00902 -0.00148 1.87934 A143 1.92757 -0.00044 -0.00809 0.01497 0.00686 1.93443 A144 1.88790 -0.00127 0.00191 -0.00624 -0.00430 1.88360 A145 2.00098 0.00053 -0.00909 0.00963 0.00042 2.00140 A146 1.88153 -0.00096 0.00007 0.00149 0.00159 1.88312 A147 1.88177 -0.00028 0.00833 -0.01191 -0.00354 1.87823 A148 1.89919 0.00849 0.00337 0.00449 0.00786 1.90705 A149 1.90802 -0.00203 0.00116 0.00038 0.00155 1.90957 A150 1.89228 -0.00223 0.00162 -0.00617 -0.00453 1.88775 A151 1.92242 -0.00217 0.00136 0.00099 0.00233 1.92476 A152 1.93089 -0.00281 -0.00837 0.00369 -0.00468 1.92621 A153 1.91062 0.00078 0.00091 -0.00346 -0.00256 1.90806 A154 1.88876 -0.00157 -0.00718 0.00658 -0.00060 1.88816 A155 1.93559 -0.00120 -0.00084 0.00163 0.00080 1.93640 A156 1.97575 0.00060 -0.00046 0.00100 0.00053 1.97628 A157 1.81776 0.00015 0.00035 -0.00084 -0.00049 1.81726 A158 1.88654 0.00056 0.00116 -0.00146 -0.00029 1.88625 A159 1.91887 -0.00004 -0.00019 0.00019 -0.00001 1.91886 A160 1.92894 -0.00011 -0.00008 -0.00047 -0.00054 1.92839 A161 1.89052 -0.00169 -0.00629 0.00337 -0.00292 1.88760 A162 1.88749 0.00005 -0.00070 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0.84835 0.00021 0.01553 -0.03248 -0.01695 0.83140 D196 -0.90131 0.00047 -0.00050 -0.00074 -0.00125 -0.90257 D197 -3.07860 0.00035 0.00108 -0.00212 -0.00105 -3.07965 D198 1.10849 0.00036 0.00068 -0.00186 -0.00119 1.10731 D199 -3.09052 -0.00011 -0.00107 0.00021 -0.00086 -3.09138 D200 1.01537 -0.00023 0.00051 -0.00116 -0.00066 1.01472 D201 -1.08072 -0.00021 0.00011 -0.00090 -0.00079 -1.08151 D202 1.17784 0.00020 0.00137 -0.00344 -0.00207 1.17577 D203 -0.99945 0.00008 0.00295 -0.00482 -0.00186 -1.00131 D204 -3.09554 0.00010 0.00255 -0.00455 -0.00200 -3.09754 D205 -1.32247 -0.00020 0.01737 -0.01498 0.00238 -1.32009 D206 0.85226 0.00015 0.01823 -0.01633 0.00191 0.85417 D207 2.90535 -0.00015 0.01590 -0.01260 0.00329 2.90864 D208 -0.95239 0.00081 -0.00447 -0.01601 -0.02053 -0.97292 D209 3.13297 -0.00114 0.00729 -0.03184 -0.02462 3.10835 D210 1.07740 0.00020 0.00060 -0.02224 -0.02165 1.05574 D211 -3.03765 0.00081 -0.00226 -0.01116 -0.01347 -3.05112 D212 1.04771 -0.00114 0.00950 -0.02699 -0.01756 1.03015 D213 -1.00786 0.00020 0.00281 -0.01738 -0.01460 -1.02246 D214 1.15577 0.00112 -0.00396 -0.01121 -0.01515 1.14062 D215 -1.04206 -0.00082 0.00780 -0.02704 -0.01924 -1.06131 D216 -3.09763 0.00052 0.00111 -0.01743 -0.01628 -3.11391 D217 1.21344 0.00235 0.04474 0.00707 0.05181 1.26525 D218 -0.88680 0.00106 0.04030 0.00292 0.04320 -0.84360 D219 -2.96861 0.00261 0.03755 0.01051 0.04806 -2.92055 D220 -2.94422 0.00040 0.03920 0.00274 0.04195 -2.90227 D221 1.23873 -0.00088 0.03475 -0.00141 0.03334 1.27207 D222 -0.84308 0.00066 0.03201 0.00618 0.03820 -0.80488 D223 -0.86647 -0.00115 0.04297 0.00177 0.04475 -0.82173 D224 -2.96671 -0.00244 0.03852 -0.00238 0.03614 -2.93057 D225 1.23467 -0.00089 0.03578 0.00521 0.04100 1.27566 D226 0.99003 -0.00058 -0.01562 0.01980 0.00419 0.99422 D227 -3.13941 0.00094 -0.02668 0.03896 0.01226 -3.12715 D228 -1.04393 0.00023 -0.02185 0.03102 0.00917 -1.03476 D229 -3.12833 -0.00074 -0.02334 0.02435 0.00104 -3.12729 D230 -0.97458 0.00078 -0.03441 0.04350 0.00911 -0.96547 D231 1.12091 0.00008 -0.02957 0.03557 0.00601 1.12692 D232 -1.09244 -0.00111 -0.02512 0.02718 0.00205 -1.09038 D233 1.06131 0.00041 -0.03618 0.04634 0.01012 1.07144 D234 -3.12639 -0.00029 -0.03135 0.03840 0.00703 -3.11936 D235 1.30309 -0.00161 -0.06588 0.08766 0.02182 1.32491 D236 -0.85849 0.00230 -0.06115 0.08480 0.02360 -0.83489 D237 -2.94412 0.00037 -0.05724 0.07759 0.02037 -2.92376 D238 -1.05194 -0.00063 -0.00222 0.00415 0.00191 -1.05003 D239 1.07198 -0.00036 -0.00167 0.00418 0.00250 1.07448 D240 -3.11522 -0.00008 -0.00179 0.00361 0.00181 -3.11341 D241 3.07979 0.00131 0.00848 -0.00501 0.00347 3.08326 D242 1.01683 0.00140 0.00224 -0.00341 -0.00117 1.01566 D243 -1.09583 -0.00166 0.00855 -0.00934 -0.00078 -1.09661 D244 0.95762 0.00035 0.00521 -0.00560 -0.00039 0.95723 D245 -1.21775 0.00001 0.00555 -0.00693 -0.00139 -1.21914 D246 2.95850 -0.00018 0.00504 -0.00558 -0.00054 2.95796 D247 3.08232 0.00034 0.00436 -0.00548 -0.00112 3.08120 D248 0.90694 -0.00000 0.00470 -0.00681 -0.00211 0.90483 D249 -1.20000 -0.00019 0.00420 -0.00546 -0.00126 -1.20126 D250 -1.07988 0.00034 0.00407 -0.00461 -0.00054 -1.08042 D251 3.02793 -0.00001 0.00441 -0.00595 -0.00154 3.02639 D252 0.92099 -0.00019 0.00391 -0.00459 -0.00069 0.92030 D253 2.91685 0.00003 0.00993 -0.00886 0.00108 2.91794 D254 0.77153 -0.00022 0.01110 -0.00954 0.00155 0.77308 D255 -1.29866 -0.00005 0.01091 -0.00980 0.00111 -1.29755 D256 1.93881 0.00140 0.08805 -0.08190 0.00616 1.94497 D257 -0.18969 -0.00164 0.09104 -0.08857 0.00247 -0.18722 D258 -2.28504 -0.00055 0.09079 -0.08807 0.00271 -2.28233 D259 -3.11619 -0.00010 0.01917 -0.02818 -0.00901 -3.12521 D260 -1.02487 0.00136 0.02359 -0.02434 -0.00077 -1.02565 D261 1.08986 -0.00095 0.02007 -0.02561 -0.00551 1.08435 D262 0.97272 0.00039 -0.00166 0.00092 -0.00075 0.97196 D263 3.12392 -0.00034 -0.00220 0.00261 0.00042 3.12434 D264 -1.05861 -0.00010 -0.00176 0.00166 -0.00011 -1.05871 Item Value Threshold Converged? Maximum Force 0.022456 0.002500 NO RMS Force 0.003155 0.001667 NO Maximum Displacement 0.300151 0.010000 NO RMS Displacement 0.046364 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092632 0.589479 1.655537 2 6 0 -0.635649 -0.774289 1.520127 3 8 0 0.817022 0.714499 0.425999 4 6 0 -0.825703 1.817392 1.890431 5 8 0 -1.884656 -0.851713 2.223817 6 6 0 0.142275 -1.951171 2.117070 7 6 0 1.738720 1.748270 0.280076 8 6 0 -2.088874 1.488559 2.680322 9 8 0 -0.081124 2.882731 2.490492 10 6 0 -2.751346 0.248087 2.070736 11 8 0 1.470624 -1.996157 1.615778 12 8 0 2.738332 1.198616 -0.577366 13 6 0 1.122768 3.040203 -0.335867 14 8 0 -2.918110 2.635684 2.673659 15 8 0 -3.065332 0.552279 0.734852 16 6 0 1.940092 -3.237133 1.179975 17 6 0 3.879122 2.031979 -0.829183 18 6 0 2.149042 3.756444 -1.215285 19 8 0 -0.041641 2.720259 -1.088113 20 6 0 -3.942765 -0.347957 0.049323 21 8 0 1.601372 -3.515109 -0.166505 22 6 0 3.467259 -3.246343 1.336874 23 6 0 3.560277 3.531767 -0.687506 24 6 0 5.081781 1.563953 -0.013054 25 8 0 1.814634 5.133922 -1.264504 26 6 0 -3.625982 -0.212200 -1.449465 27 6 0 -5.409692 0.017522 0.333878 28 6 0 2.127181 -2.569793 -1.118226 29 6 0 4.066536 -2.203456 0.394908 30 8 0 3.822361 -3.005383 2.682058 31 8 0 4.437319 4.323291 -1.494272 32 8 0 5.601509 0.402758 -0.649928 33 8 0 -4.565711 -0.989990 -2.218364 34 6 0 -2.229552 -0.680403 -1.832985 35 6 0 -6.346275 -0.772993 -0.583823 36 8 0 -5.746392 -0.155880 1.711610 37 6 0 3.674000 -2.522389 -1.050424 38 6 0 1.655064 -3.005523 -2.490879 39 8 0 5.492438 -2.108798 0.604568 40 6 0 -5.912247 -0.621391 -2.051710 41 8 0 -1.997687 -1.969483 -1.294204 42 8 0 -7.672041 -0.342070 -0.340837 43 8 0 4.191170 -1.629139 -2.011776 44 8 0 0.252255 -2.732561 -2.617720 45 8 0 -6.179735 0.703174 -2.452214 46 1 0 0.809295 0.549131 2.491674 47 1 0 -0.808577 -0.957674 0.458321 48 1 0 -1.140259 2.185492 0.913683 49 1 0 -0.402248 -2.872237 1.880510 50 1 0 0.176766 -1.837926 3.209355 51 1 0 2.178241 2.008862 1.258397 52 1 0 -1.817942 1.207276 3.715805 53 1 0 -0.069303 2.735150 3.449607 54 1 0 -3.654210 -0.031248 2.621810 55 1 0 0.867732 3.709156 0.495597 56 1 0 -3.812352 2.358572 2.929625 57 1 0 1.493014 -4.054576 1.758604 58 1 0 4.125563 1.875089 -1.885772 59 1 0 2.095257 3.309627 -2.220843 60 1 0 -0.407866 3.569841 -1.383092 61 1 0 -3.734675 -1.379314 0.357882 62 1 0 3.812217 -4.247546 1.020313 63 1 0 3.616769 3.867121 0.359636 64 1 0 4.766616 1.358526 1.019651 65 1 0 5.853536 2.350989 0.016312 66 1 0 2.562000 5.567446 -1.710825 67 1 0 -3.719414 0.846885 -1.725505 68 1 0 -5.547395 1.084674 0.139906 69 1 0 1.744785 -1.563718 -0.907686 70 1 0 3.682591 -1.218519 0.672363 71 1 0 4.743275 -2.694684 2.656843 72 1 0 5.241928 4.512361 -0.990266 73 1 0 5.967032 -0.227813 -0.003350 74 1 0 -2.180152 -0.684969 -2.933875 75 1 0 -1.502119 0.058724 -1.468614 76 1 0 -6.233654 -1.848357 -0.348845 77 1 0 -5.845033 -1.108462 1.874517 78 1 0 4.056311 -3.531713 -1.291553 79 1 0 1.847326 -4.080713 -2.619232 80 1 0 2.222068 -2.443791 -3.241177 81 1 0 5.912164 -2.881878 0.189816 82 1 0 -6.466202 -1.334418 -2.682902 83 1 0 -1.117511 -2.272787 -1.596994 84 1 0 -8.235879 -0.685416 -1.051188 85 1 0 4.581156 -0.849673 -1.564088 86 1 0 -0.041123 -3.028208 -3.491706 87 1 0 -5.884554 0.781588 -3.374074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0983939 0.0482857 0.0417174 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6955.7465044153 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.31823168 A.U. after 11 cycles Convg = 0.3645D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020711768 RMS 0.002158157 Step number 28 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.36D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00231 0.00254 0.00359 0.00429 0.00473 Eigenvalues --- 0.00483 0.00512 0.00543 0.00640 0.00720 Eigenvalues --- 0.00811 0.00934 0.01058 0.01122 0.01196 Eigenvalues --- 0.01249 0.01281 0.01301 0.01321 0.01330 Eigenvalues --- 0.01336 0.01338 0.01341 0.01348 0.01373 Eigenvalues --- 0.01410 0.01413 0.01462 0.01550 0.01805 Eigenvalues --- 0.02164 0.02386 0.02534 0.02680 0.02834 Eigenvalues --- 0.02912 0.02996 0.03074 0.03201 0.03408 Eigenvalues --- 0.03503 0.03892 0.03954 0.04122 0.04203 Eigenvalues --- 0.04329 0.04348 0.04489 0.04530 0.04629 Eigenvalues --- 0.04659 0.04690 0.04792 0.04828 0.04864 Eigenvalues --- 0.04916 0.04946 0.04990 0.05074 0.05098 Eigenvalues --- 0.05132 0.05205 0.05263 0.05334 0.05478 Eigenvalues --- 0.05514 0.05586 0.05728 0.05765 0.05820 Eigenvalues --- 0.05851 0.05926 0.05950 0.06020 0.06079 Eigenvalues --- 0.06218 0.06243 0.06375 0.06413 0.06506 Eigenvalues --- 0.06520 0.06537 0.06617 0.06801 0.06894 Eigenvalues --- 0.06907 0.06981 0.07125 0.07155 0.07243 Eigenvalues --- 0.07323 0.07395 0.07684 0.07857 0.08053 Eigenvalues --- 0.08228 0.08506 0.08888 0.08990 0.09225 Eigenvalues --- 0.09359 0.09710 0.10296 0.10480 0.10701 Eigenvalues --- 0.10793 0.11042 0.11059 0.11262 0.11445 Eigenvalues --- 0.11611 0.12254 0.12641 0.13506 0.13738 Eigenvalues --- 0.13808 0.13904 0.14586 0.15035 0.15348 Eigenvalues --- 0.15651 0.15768 0.15970 0.15995 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16029 0.16058 Eigenvalues --- 0.16106 0.16151 0.16209 0.16280 0.16462 Eigenvalues --- 0.16518 0.16688 0.16996 0.17229 0.17378 Eigenvalues --- 0.17785 0.18133 0.18365 0.18618 0.18747 Eigenvalues --- 0.19104 0.19559 0.19752 0.19941 0.20383 Eigenvalues --- 0.20570 0.20747 0.21120 0.22055 0.22673 Eigenvalues --- 0.22995 0.24103 0.24555 0.25118 0.25387 Eigenvalues --- 0.25700 0.26005 0.26185 0.26508 0.26601 Eigenvalues --- 0.26715 0.26851 0.26989 0.27088 0.27188 Eigenvalues --- 0.27439 0.27443 0.27623 0.27876 0.28172 Eigenvalues --- 0.28602 0.29318 0.31646 0.32598 0.33735 Eigenvalues --- 0.34176 0.34202 0.34255 0.34282 0.34291 Eigenvalues --- 0.34292 0.34308 0.34321 0.34324 0.34370 Eigenvalues --- 0.34381 0.34398 0.34409 0.34424 0.34437 Eigenvalues --- 0.34497 0.34512 0.34519 0.34572 0.34591 Eigenvalues --- 0.34592 0.34622 0.34692 0.34725 0.34786 Eigenvalues --- 0.34885 0.35392 0.35714 0.37297 0.37595 Eigenvalues --- 0.37779 0.37828 0.38169 0.38379 0.38729 Eigenvalues --- 0.38839 0.38969 0.39267 0.39389 0.40351 Eigenvalues --- 0.41010 0.41168 0.41303 0.41377 0.41418 Eigenvalues --- 0.41425 0.41464 0.41509 0.41680 0.41817 Eigenvalues --- 0.41988 0.42145 0.42653 0.44008 0.45657 Eigenvalues --- 0.49873 0.51067 0.51096 0.51187 0.51220 Eigenvalues --- 0.51237 0.51309 0.51344 0.51353 0.51369 Eigenvalues --- 0.51386 0.51395 0.51477 0.51740 0.56870 Eigenvalues --- 0.68229 1.00296 1.83209 6.10666 20.68110 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.046 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.68918 -0.12850 0.43077 0.02672 -0.20920 DIIS coeff's: 0.27320 -0.05683 -0.19391 0.18528 0.33701 DIIS coeff's: -0.35373 Cosine: 0.444 > 0.000 Length: 1.442 GDIIS step was calculated using 11 of the last 28 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.05657697 RMS(Int)= 0.00126553 Iteration 2 RMS(Cart)= 0.00178926 RMS(Int)= 0.00013846 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00013842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013842 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93279 -0.00479 0.00150 0.00157 0.00307 2.93585 R2 2.70708 0.00129 0.00175 0.00096 0.00271 2.70979 R3 2.93138 0.00027 0.00070 0.00050 0.00124 2.93262 R4 2.08244 0.00033 0.00006 -0.00024 -0.00018 2.08226 R5 2.71305 0.00278 0.00181 -0.00208 -0.00032 2.71273 R6 2.89477 -0.00011 0.00196 -0.00184 0.00012 2.89489 R7 2.06228 -0.00001 -0.00094 0.00249 0.00155 2.06384 R8 2.63175 -0.00055 0.00171 -0.00055 0.00116 2.63290 R9 2.88309 0.00079 -0.00119 0.00028 -0.00087 2.88223 R10 2.70529 -0.00005 -0.00049 0.00091 0.00042 2.70572 R11 2.06013 0.00001 0.00001 -0.00020 -0.00019 2.05994 R12 2.66186 0.00273 0.00095 -0.00059 0.00032 2.66218 R13 2.68436 0.00451 -0.00033 0.00089 0.00056 2.68492 R14 2.07080 -0.00002 -0.00005 -0.00030 -0.00035 2.07046 R15 2.07621 0.00017 0.00026 0.00023 0.00049 2.07670 R16 2.69679 -0.00083 0.00016 -0.00065 -0.00025 2.69653 R17 2.94450 -0.00004 0.00078 -0.00177 -0.00109 2.94342 R18 2.08573 -0.00034 0.00021 -0.00035 -0.00014 2.08559 R19 2.89642 0.00223 0.00039 -0.00187 -0.00147 2.89495 R20 2.67486 0.00008 -0.00031 0.00054 0.00023 2.67509 R21 2.09133 0.00002 -0.00013 0.00006 -0.00007 2.09126 R22 1.83393 0.00025 0.00029 -0.00013 0.00016 1.83409 R23 2.65620 0.00043 0.00171 -0.00200 -0.00029 2.65591 R24 2.06739 -0.00041 -0.00012 -0.00003 -0.00015 2.06724 R25 2.63909 0.00151 -0.00184 0.00548 0.00364 2.64273 R26 2.71181 -0.00290 0.00041 0.00108 0.00151 2.71332 R27 2.89049 0.00185 0.00152 -0.00029 0.00106 2.89155 R28 2.68852 0.00040 0.00141 -0.00142 -0.00001 2.68851 R29 2.07343 -0.00026 -0.00138 0.00134 -0.00004 2.07339 R30 1.83408 0.00019 0.00042 -0.00022 0.00020 1.83429 R31 2.70585 0.00116 0.00182 -0.00286 -0.00104 2.70481 R32 2.67582 0.00294 0.00100 -0.00049 0.00053 2.67635 R33 2.90117 0.00184 -0.00105 0.00316 0.00208 2.90325 R34 2.07259 -0.00018 0.00048 -0.00168 -0.00120 2.07139 R35 2.90987 0.00035 0.00129 -0.00301 -0.00183 2.90804 R36 2.88547 0.00014 0.00163 -0.00317 -0.00154 2.88393 R37 2.07158 0.00011 -0.00019 0.00120 0.00101 2.07259 R38 2.87873 0.00099 0.00173 -0.00236 -0.00051 2.87821 R39 2.68028 0.00027 -0.00016 0.00003 -0.00013 2.68015 R40 2.08186 0.00009 0.00015 0.00000 0.00015 2.08201 R41 1.83500 0.00017 0.00056 -0.00061 -0.00005 1.83495 R42 2.90622 -0.00188 0.00211 -0.00341 -0.00130 2.90492 R43 2.90700 0.00158 0.00164 -0.00212 -0.00047 2.90653 R44 2.07199 0.00009 0.00024 -0.00081 -0.00057 2.07142 R45 2.72270 0.00279 0.00146 -0.00323 -0.00175 2.72095 R46 2.88705 0.00060 -0.00095 0.00313 0.00215 2.88920 R47 2.66825 0.00019 -0.00010 -0.00086 -0.00096 2.66729 R48 2.08865 -0.00025 0.00028 -0.00166 -0.00138 2.08727 R49 2.70342 0.00013 -0.00024 0.00061 0.00037 2.70379 R50 2.08055 0.00007 -0.00033 0.00026 -0.00007 2.08049 R51 2.68853 0.00178 0.00021 -0.00022 -0.00001 2.68852 R52 2.07699 -0.00021 -0.00013 -0.00074 -0.00087 2.07612 R53 2.08376 -0.00025 -0.00047 -0.00004 -0.00051 2.08324 R54 1.83771 0.00017 0.00059 -0.00035 0.00024 1.83794 R55 2.72491 -0.00018 0.00001 0.00088 0.00089 2.72580 R56 2.87606 -0.00312 0.00010 0.00056 0.00066 2.87672 R57 2.07577 -0.00003 0.00005 -0.00041 -0.00036 2.07540 R58 2.89336 0.00022 0.00071 -0.00052 0.00019 2.89355 R59 2.70011 -0.00006 -0.00047 0.00073 0.00026 2.70038 R60 2.06612 0.00014 0.00004 0.00015 0.00019 2.06631 R61 2.92724 -0.00069 -0.00007 0.00281 0.00277 2.93001 R62 2.86400 0.00056 0.00090 -0.00069 0.00021 2.86421 R63 2.07245 0.00002 0.00025 -0.00019 0.00006 2.07252 R64 2.89368 -0.00209 0.00006 -0.00039 -0.00035 2.89333 R65 2.72940 0.00094 -0.00044 0.00202 0.00159 2.73099 R66 2.06534 -0.00001 -0.00027 0.00001 -0.00025 2.06508 R67 1.83727 0.00019 0.00040 -0.00035 0.00005 1.83732 R68 1.82939 0.00015 0.00027 -0.00020 0.00007 1.82946 R69 1.84119 0.00023 -0.00136 0.00441 0.00305 1.84424 R70 2.65693 -0.00045 0.00039 -0.00023 0.00016 2.65709 R71 2.67633 -0.00141 -0.00025 -0.00109 -0.00135 2.67498 R72 2.08249 -0.00010 -0.00037 0.00047 0.00011 2.08260 R73 2.07718 0.00000 -0.00006 -0.00032 -0.00038 2.07681 R74 2.90678 0.00033 -0.00007 0.00117 0.00110 2.90787 R75 2.67407 0.00012 -0.00010 0.00001 -0.00009 2.67398 R76 2.09095 -0.00002 -0.00018 0.00024 0.00006 2.09101 R77 1.83574 0.00022 0.00048 -0.00048 0.00000 1.83574 R78 2.66549 -0.00027 -0.00033 -0.00091 -0.00124 2.66425 R79 2.08987 0.00003 0.00001 -0.00090 -0.00088 2.08899 R80 2.71126 -0.00369 0.00230 -0.00633 -0.00403 2.70723 R81 2.07825 -0.00016 -0.00113 0.00154 0.00041 2.07866 R82 2.07008 0.00030 -0.00006 0.00037 0.00031 2.07038 R83 1.83784 -0.00001 0.00037 -0.00031 0.00005 1.83789 R84 2.66339 0.00040 0.00075 -0.00051 0.00024 2.66363 R85 2.08185 -0.00002 -0.00016 0.00004 -0.00012 2.08174 R86 1.84999 -0.00105 0.00043 0.00064 0.00107 1.85106 R87 1.83255 0.00021 0.00045 -0.00036 0.00009 1.83263 R88 1.85162 0.00058 -0.00029 0.00356 0.00327 1.85490 R89 1.82955 0.00017 0.00087 -0.00115 -0.00028 1.82927 R90 1.83518 0.00020 0.00043 -0.00036 0.00007 1.83525 A1 1.81223 -0.00697 0.00628 -0.00107 0.00526 1.81749 A2 2.01639 0.00209 -0.00025 0.00166 0.00137 2.01776 A3 1.91687 -0.00119 -0.00222 -0.00207 -0.00430 1.91257 A4 1.93933 0.00650 -0.00191 0.00490 0.00291 1.94224 A5 1.90242 -0.00010 -0.00006 -0.00312 -0.00315 1.89927 A6 1.87454 -0.00048 -0.00168 -0.00062 -0.00231 1.87223 A7 1.99640 0.00010 0.00140 -0.00247 -0.00132 1.99508 A8 1.98537 -0.00891 -0.00023 -0.00323 -0.00350 1.98187 A9 1.88275 -0.00013 0.00074 0.00355 0.00440 1.88715 A10 1.78172 0.00368 -0.00545 -0.00196 -0.00744 1.77428 A11 1.90707 0.00186 0.00026 0.00223 0.00252 1.90959 A12 1.90765 0.00401 0.00336 0.00192 0.00531 1.91296 A13 2.08218 0.00915 -0.00037 0.00354 0.00317 2.08535 A14 1.98006 -0.00231 0.00022 -0.00228 -0.00203 1.97803 A15 1.92264 0.00034 -0.00200 0.00325 0.00121 1.92385 A16 1.87803 0.00135 0.00102 0.00075 0.00178 1.87981 A17 1.95412 0.00083 -0.00076 0.00156 0.00086 1.95498 A18 1.87313 0.00044 0.00168 -0.00487 -0.00324 1.86989 A19 1.84871 -0.00050 0.00002 0.00157 0.00159 1.85030 A20 2.02629 0.00123 0.00492 0.00102 0.00581 2.03211 A21 1.94088 0.00075 0.00840 -0.00426 0.00402 1.94490 A22 1.88524 0.00147 0.00013 0.00198 0.00194 1.88717 A23 1.90093 -0.00162 -0.00522 0.00310 -0.00203 1.89890 A24 1.94107 0.00434 0.00058 -0.00044 -0.00013 1.94094 A25 1.90154 -0.00498 -0.00260 -0.00009 -0.00262 1.89892 A26 1.89321 -0.00003 -0.00128 -0.00011 -0.00132 1.89189 A27 1.81382 -0.00611 0.00453 -0.00230 0.00249 1.81631 A28 1.97715 0.00818 0.00574 0.00160 0.00780 1.98495 A29 1.92403 -0.00203 -0.00351 0.00381 0.00019 1.92422 A30 1.93771 0.00020 -0.00063 -0.00165 -0.00319 1.93452 A31 1.92258 0.00059 -0.00319 -0.00083 -0.00374 1.91884 A32 1.88814 -0.00100 -0.00296 -0.00065 -0.00362 1.88452 A33 1.90327 0.00241 -0.00158 -0.00246 -0.00413 1.89914 A34 1.88381 0.00033 0.00146 0.00094 0.00243 1.88624 A35 1.91401 -0.00149 0.00078 -0.00001 0.00080 1.91481 A36 1.98320 -0.00189 -0.00030 -0.00067 -0.00096 1.98224 A37 1.84651 0.00021 0.00019 0.00173 0.00198 1.84849 A38 1.93243 0.00043 -0.00059 0.00041 -0.00020 1.93224 A39 1.88328 0.00019 0.00013 0.00078 0.00091 1.88419 A40 1.89942 -0.00312 -0.00427 0.00591 0.00164 1.90107 A41 1.99292 0.00276 0.00044 0.00190 0.00236 1.99529 A42 1.82728 0.00176 0.00272 -0.00327 -0.00055 1.82673 A43 1.87485 0.00120 0.00063 -0.00247 -0.00192 1.87293 A44 1.94229 -0.00060 -0.00091 -0.00072 -0.00158 1.94071 A45 1.92798 -0.00209 0.00125 -0.00119 0.00005 1.92804 A46 2.04050 0.02071 -0.00553 0.00850 0.00296 2.04346 A47 2.02484 0.00136 -0.00335 -0.00223 -0.00639 2.01845 A48 1.92868 -0.00127 -0.00274 -0.00149 -0.00547 1.92321 A49 1.92420 0.00072 -0.00081 0.00216 0.00158 1.92578 A50 1.87323 -0.00002 0.00099 0.00023 0.00166 1.87489 A51 1.92884 0.00002 0.00058 -0.00251 -0.00141 1.92743 A52 1.88195 0.00076 0.00177 0.00004 0.00206 1.88401 A53 1.92575 -0.00022 0.00024 0.00162 0.00166 1.92741 A54 1.88298 0.00001 -0.00050 0.00082 0.00031 1.88330 A55 2.04411 -0.00100 0.00364 -0.00331 0.00032 2.04444 A56 1.97226 0.00682 0.00478 0.00441 0.00923 1.98149 A57 1.88371 -0.00663 -0.00345 -0.00084 -0.00424 1.87948 A58 1.93974 0.00097 0.00245 -0.00535 -0.00294 1.93680 A59 1.91130 -0.00218 -0.00196 0.00488 0.00291 1.91421 A60 1.83160 0.00113 -0.00209 -0.00162 -0.00376 1.82784 A61 1.92527 0.00008 0.00025 -0.00142 -0.00114 1.92414 A62 1.96586 0.00003 -0.00298 -0.00019 -0.00386 1.96200 A63 1.93301 -0.00402 -0.00388 -0.00247 -0.00599 1.92702 A64 1.83872 0.00121 0.00372 0.00145 0.00531 1.84403 A65 1.99594 0.00351 -0.00017 0.00459 0.00472 2.00067 A66 1.84900 -0.00026 0.00120 -0.00048 0.00084 1.84983 A67 1.86945 -0.00044 0.00311 -0.00324 -0.00030 1.86915 A68 1.93191 0.00053 -0.00187 0.00190 -0.00080 1.93110 A69 1.89286 -0.00043 0.00278 -0.00023 0.00312 1.89599 A70 1.87770 -0.00001 -0.00066 -0.00198 -0.00272 1.87498 A71 1.95377 0.00029 0.00075 0.00070 0.00149 1.95526 A72 1.87721 -0.00057 0.00009 -0.00223 -0.00180 1.87541 A73 1.92913 0.00018 -0.00116 0.00175 0.00046 1.92959 A74 1.84683 -0.00001 0.00079 -0.00107 -0.00028 1.84654 A75 1.85966 0.00044 -0.00112 -0.00125 -0.00238 1.85728 A76 1.92454 -0.00002 -0.00106 0.00337 0.00230 1.92684 A77 1.91809 0.00027 0.00093 -0.00018 0.00073 1.91882 A78 1.93449 -0.00095 0.00050 -0.00295 -0.00245 1.93203 A79 1.89463 -0.00040 0.00003 -0.00099 -0.00095 1.89367 A80 1.93093 0.00066 0.00070 0.00182 0.00253 1.93346 A81 1.99548 -0.00021 0.00109 0.00036 0.00144 1.99691 A82 1.89979 0.00161 0.00103 -0.00282 -0.00191 1.89788 A83 1.92465 -0.00138 0.00255 -0.00275 -0.00019 1.92446 A84 1.86150 0.00031 -0.00278 0.00403 0.00127 1.86277 A85 1.95224 -0.00045 0.00035 0.00094 0.00131 1.95355 A86 1.89583 -0.00028 -0.00086 0.00227 0.00143 1.89725 A87 1.92726 0.00026 -0.00040 -0.00148 -0.00190 1.92535 A88 1.87926 -0.00092 -0.00118 -0.00237 -0.00391 1.87535 A89 1.93913 0.00013 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0.00015 0.01385 0.01399 0.84539 D196 -0.90257 0.00015 0.00033 -0.00340 -0.00307 -0.90563 D197 -3.07965 0.00031 0.00070 -0.00411 -0.00341 -3.08306 D198 1.10731 0.00027 0.00079 -0.00386 -0.00307 1.10424 D199 -3.09138 -0.00060 -0.00025 -0.00437 -0.00463 -3.09601 D200 1.01472 -0.00044 0.00012 -0.00508 -0.00497 1.00975 D201 -1.08151 -0.00048 0.00021 -0.00483 -0.00463 -1.08614 D202 1.17577 0.00001 0.00128 -0.00593 -0.00465 1.17112 D203 -1.00131 0.00017 0.00165 -0.00664 -0.00499 -1.00631 D204 -3.09754 0.00013 0.00174 -0.00639 -0.00465 -3.10219 D205 -1.32009 -0.00012 0.00009 -0.01994 -0.01985 -1.33994 D206 0.85417 0.00021 0.00093 -0.02102 -0.02008 0.83409 D207 2.90864 -0.00037 -0.00072 -0.01914 -0.01986 2.88879 D208 -0.97292 0.00074 0.00687 -0.01023 -0.00333 -0.97625 D209 3.10835 0.00090 0.00955 -0.01962 -0.01008 3.09827 D210 1.05574 0.00053 0.00890 -0.01320 -0.00430 1.05145 D211 -3.05112 -0.00008 0.00574 -0.00290 0.00286 -3.04826 D212 1.03015 0.00009 0.00842 -0.01230 -0.00389 1.02626 D213 -1.02246 -0.00029 0.00777 -0.00587 0.00189 -1.02057 D214 1.14062 0.00014 0.00547 -0.00365 0.00184 1.14246 D215 -1.06131 0.00030 0.00815 -0.01305 -0.00490 -1.06621 D216 -3.11391 -0.00007 0.00750 -0.00662 0.00088 -3.11303 D217 1.26525 0.00060 -0.00344 0.01483 0.01140 1.27665 D218 -0.84360 0.00027 -0.00045 0.00886 0.00842 -0.83517 D219 -2.92055 0.00086 -0.00382 0.01617 0.01236 -2.90818 D220 -2.90227 0.00044 -0.00271 0.00957 0.00686 -2.89541 D221 1.27207 0.00011 0.00028 0.00360 0.00389 1.27596 D222 -0.80488 0.00070 -0.00309 0.01091 0.00783 -0.79706 D223 -0.82173 -0.00074 -0.00296 0.01138 0.00840 -0.81333 D224 -2.93057 -0.00107 0.00003 0.00540 0.00542 -2.92515 D225 1.27566 -0.00048 -0.00334 0.01271 0.00936 1.28503 D226 0.99422 -0.00022 -0.00336 0.01254 0.00914 1.00335 D227 -3.12715 -0.00033 -0.00826 0.02886 0.02059 -3.10656 D228 -1.03476 -0.00013 -0.00721 0.02022 0.01300 -1.02175 D229 -3.12729 -0.00025 -0.00634 0.01028 0.00390 -3.12339 D230 -0.96547 -0.00036 -0.01124 0.02660 0.01535 -0.95012 D231 1.12692 -0.00016 -0.01018 0.01796 0.00777 1.13469 D232 -1.09038 -0.00036 -0.00577 0.01347 0.00770 -1.08268 D233 1.07144 -0.00047 -0.01067 0.02979 0.01915 1.09059 D234 -3.11936 -0.00026 -0.00962 0.02115 0.01157 -3.10779 D235 1.32491 -0.00017 -0.03203 0.09622 0.06416 1.38908 D236 -0.83489 0.00091 -0.02823 0.09911 0.07088 -0.76401 D237 -2.92376 0.00043 -0.02770 0.09106 0.06339 -2.86037 D238 -1.05003 -0.00022 -0.00220 0.00605 0.00384 -1.04619 D239 1.07448 -0.00014 -0.00154 0.00589 0.00434 1.07882 D240 -3.11341 0.00002 -0.00167 0.00547 0.00380 -3.10962 D241 3.08326 -0.00012 0.00193 -0.03814 -0.03623 3.04703 D242 1.01566 0.00052 0.00051 -0.03629 -0.03577 0.97989 D243 -1.09661 -0.00126 0.00239 -0.03870 -0.03631 -1.13292 D244 0.95723 0.00012 0.00154 -0.00281 -0.00127 0.95596 D245 -1.21914 0.00007 0.00173 -0.00373 -0.00200 -1.22114 D246 2.95796 -0.00009 0.00165 -0.00267 -0.00102 2.95693 D247 3.08120 0.00013 0.00216 -0.00289 -0.00074 3.08046 D248 0.90483 0.00008 0.00235 -0.00381 -0.00146 0.90337 D249 -1.20126 -0.00008 0.00227 -0.00275 -0.00048 -1.20174 D250 -1.08042 0.00008 0.00131 -0.00281 -0.00150 -1.08192 D251 3.02639 0.00003 0.00151 -0.00373 -0.00222 3.02417 D252 0.92030 -0.00013 0.00143 -0.00267 -0.00125 0.91906 D253 2.91794 -0.00011 -0.00136 -0.01696 -0.01832 2.89962 D254 0.77308 -0.00007 -0.00126 -0.01731 -0.01857 0.75451 D255 -1.29755 -0.00007 -0.00097 -0.01712 -0.01809 -1.31564 D256 1.94497 -0.00097 0.00796 -0.13414 -0.12615 1.81882 D257 -0.18722 -0.00176 0.00796 -0.14037 -0.13246 -0.31969 D258 -2.28233 -0.00126 0.00847 -0.13805 -0.12955 -2.41188 D259 -3.12521 0.00040 0.01178 0.00275 0.01455 -3.11066 D260 -1.02565 0.00024 0.00967 0.00539 0.01503 -1.01061 D261 1.08435 -0.00015 0.00846 0.00639 0.01485 1.09920 D262 0.97196 0.00013 -0.00035 0.00092 0.00057 0.97253 D263 3.12434 -0.00014 -0.00101 0.00285 0.00184 3.12618 D264 -1.05871 -0.00004 -0.00091 0.00184 0.00093 -1.05778 Item Value Threshold Converged? Maximum Force 0.020712 0.002500 NO RMS Force 0.002158 0.001667 NO Maximum Displacement 0.342389 0.010000 NO RMS Displacement 0.056879 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090925 0.609251 1.618735 2 6 0 -0.630493 -0.762683 1.513919 3 8 0 0.818885 0.717030 0.388003 4 6 0 -0.832157 1.837574 1.836601 5 8 0 -1.879261 -0.829087 2.218811 6 6 0 0.148932 -1.914771 2.155744 7 6 0 1.750060 1.741244 0.229554 8 6 0 -2.082365 1.517110 2.649338 9 8 0 -0.087827 2.922100 2.402141 10 6 0 -2.747638 0.268914 2.060889 11 8 0 1.485983 -1.966770 1.677974 12 8 0 2.744235 1.177046 -0.624534 13 6 0 1.154946 3.038448 -0.394293 14 8 0 -2.916740 2.660638 2.640904 15 8 0 -3.075782 0.560021 0.725652 16 6 0 1.960820 -3.210181 1.248803 17 6 0 3.901997 1.994366 -0.855132 18 6 0 2.217992 3.761105 -1.224376 19 8 0 0.023887 2.726363 -1.198893 20 6 0 -3.974127 -0.336416 0.063787 21 8 0 1.596996 -3.525337 -0.083157 22 6 0 3.491714 -3.194762 1.377028 23 6 0 3.609331 3.493216 -0.665629 24 6 0 5.090551 1.472025 -0.052939 25 8 0 1.911345 5.145647 -1.246995 26 6 0 -3.652701 -0.244307 -1.436625 27 6 0 -5.432754 0.070362 0.333222 28 6 0 2.097088 -2.604321 -1.070501 29 6 0 4.056397 -2.166049 0.397023 30 8 0 3.867957 -2.916215 2.708606 31 8 0 4.525324 4.293751 -1.418787 32 8 0 5.610835 0.343721 -0.745993 33 8 0 -4.603973 -1.025544 -2.188532 34 6 0 -2.262488 -0.747447 -1.799306 35 6 0 -6.383196 -0.728404 -0.562999 36 8 0 -5.777275 -0.050306 1.714787 37 6 0 3.645625 -2.537588 -1.030369 38 6 0 1.620824 -3.095932 -2.422817 39 8 0 5.484663 -2.043207 0.580077 40 6 0 -5.943850 -0.628076 -2.034308 41 8 0 -2.063599 -2.033002 -1.241143 42 8 0 -7.700917 -0.265691 -0.335490 43 8 0 4.148345 -1.681020 -2.031007 44 8 0 0.217327 -2.841269 -2.555847 45 8 0 -6.187607 0.688687 -2.474196 46 1 0 0.808005 0.586492 2.455052 47 1 0 -0.798628 -0.978241 0.456552 48 1 0 -1.165087 2.180011 0.856726 49 1 0 -0.384645 -2.847691 1.942720 50 1 0 0.167399 -1.766617 3.244498 51 1 0 2.196601 2.005587 1.203596 52 1 0 -1.796239 1.249073 3.684211 53 1 0 -0.070080 2.802758 3.365171 54 1 0 -3.644608 -0.004104 2.624456 55 1 0 0.865960 3.698336 0.433273 56 1 0 -3.812100 2.378582 2.887808 57 1 0 1.537769 -4.021343 1.852586 58 1 0 4.148011 1.866416 -1.916264 59 1 0 2.184043 3.340657 -2.242184 60 1 0 -0.336784 3.579525 -1.490272 61 1 0 -3.789253 -1.364319 0.396623 62 1 0 3.845732 -4.198103 1.080412 63 1 0 3.641931 3.789864 0.394098 64 1 0 4.764688 1.213722 0.963965 65 1 0 5.869056 2.248659 0.024948 66 1 0 2.679483 5.575139 -1.661057 67 1 0 -3.727975 0.808506 -1.740082 68 1 0 -5.546036 1.133598 0.104488 69 1 0 1.702316 -1.597248 -0.889469 70 1 0 3.661422 -1.180716 0.656475 71 1 0 4.784280 -2.595191 2.657592 72 1 0 5.313067 4.459486 -0.880984 73 1 0 5.881125 -0.366002 -0.133069 74 1 0 -2.202753 -0.767342 -2.899569 75 1 0 -1.523361 -0.019091 -1.437385 76 1 0 -6.292021 -1.798522 -0.296704 77 1 0 -5.915666 -0.992922 1.904534 78 1 0 4.031982 -3.551180 -1.243359 79 1 0 1.824792 -4.173305 -2.510085 80 1 0 2.180994 -2.558434 -3.195891 81 1 0 5.915101 -2.788978 0.127921 82 1 0 -6.509959 -1.349167 -2.645115 83 1 0 -1.200386 -2.367482 -1.561265 84 1 0 -8.266881 -0.605107 -1.046102 85 1 0 4.434545 -0.831413 -1.631337 86 1 0 -0.079738 -3.184623 -3.410772 87 1 0 -5.891085 0.734215 -3.397874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0988260 0.0480312 0.0414608 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6951.9580720144 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.31917191 A.U. after 11 cycles Convg = 0.5014D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020269974 RMS 0.001608999 Step number 29 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.53D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00260 0.00370 0.00430 0.00466 Eigenvalues --- 0.00490 0.00522 0.00543 0.00611 0.00718 Eigenvalues --- 0.00776 0.00934 0.01054 0.01125 0.01190 Eigenvalues --- 0.01243 0.01286 0.01303 0.01322 0.01330 Eigenvalues --- 0.01336 0.01337 0.01343 0.01347 0.01378 Eigenvalues --- 0.01400 0.01432 0.01481 0.01580 0.01786 Eigenvalues --- 0.02170 0.02438 0.02605 0.02677 0.02835 Eigenvalues --- 0.02914 0.03009 0.03091 0.03205 0.03402 Eigenvalues --- 0.03512 0.03919 0.03968 0.04143 0.04254 Eigenvalues --- 0.04326 0.04380 0.04464 0.04543 0.04635 Eigenvalues --- 0.04666 0.04707 0.04790 0.04825 0.04872 Eigenvalues --- 0.04911 0.04972 0.05000 0.05079 0.05104 Eigenvalues --- 0.05139 0.05189 0.05264 0.05341 0.05464 Eigenvalues --- 0.05499 0.05574 0.05735 0.05739 0.05827 Eigenvalues --- 0.05837 0.05935 0.05943 0.06029 0.06082 Eigenvalues --- 0.06211 0.06241 0.06370 0.06418 0.06491 Eigenvalues --- 0.06508 0.06527 0.06618 0.06772 0.06865 Eigenvalues --- 0.06899 0.06969 0.07129 0.07153 0.07235 Eigenvalues --- 0.07297 0.07413 0.07675 0.07854 0.08049 Eigenvalues --- 0.08220 0.08500 0.08845 0.08992 0.09243 Eigenvalues --- 0.09278 0.09695 0.10285 0.10443 0.10693 Eigenvalues --- 0.10732 0.11041 0.11074 0.11290 0.11461 Eigenvalues --- 0.11673 0.12336 0.12637 0.13527 0.13743 Eigenvalues --- 0.13827 0.13882 0.14558 0.15030 0.15343 Eigenvalues --- 0.15636 0.15793 0.15971 0.15995 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16030 0.16087 Eigenvalues --- 0.16116 0.16161 0.16200 0.16285 0.16460 Eigenvalues --- 0.16654 0.16851 0.16992 0.17223 0.17316 Eigenvalues --- 0.17761 0.18137 0.18331 0.18603 0.18717 Eigenvalues --- 0.19130 0.19524 0.19738 0.19943 0.20367 Eigenvalues --- 0.20612 0.20748 0.21096 0.22064 0.22633 Eigenvalues --- 0.23434 0.24225 0.24468 0.25108 0.25435 Eigenvalues --- 0.25711 0.26059 0.26168 0.26526 0.26666 Eigenvalues --- 0.26731 0.26851 0.27049 0.27082 0.27227 Eigenvalues --- 0.27372 0.27439 0.27622 0.27820 0.28420 Eigenvalues --- 0.28571 0.29273 0.31788 0.32473 0.33778 Eigenvalues --- 0.34176 0.34202 0.34275 0.34280 0.34291 Eigenvalues --- 0.34294 0.34309 0.34321 0.34323 0.34373 Eigenvalues --- 0.34378 0.34401 0.34410 0.34425 0.34472 Eigenvalues --- 0.34506 0.34513 0.34523 0.34577 0.34591 Eigenvalues --- 0.34594 0.34624 0.34695 0.34717 0.34790 Eigenvalues --- 0.34882 0.35406 0.35816 0.37301 0.37602 Eigenvalues --- 0.37783 0.37938 0.38177 0.38404 0.38752 Eigenvalues --- 0.38854 0.38968 0.39324 0.39392 0.40590 Eigenvalues --- 0.41045 0.41168 0.41303 0.41380 0.41412 Eigenvalues --- 0.41429 0.41446 0.41518 0.41683 0.41813 Eigenvalues --- 0.42014 0.42142 0.42674 0.44303 0.47045 Eigenvalues --- 0.49959 0.51065 0.51095 0.51201 0.51219 Eigenvalues --- 0.51299 0.51343 0.51352 0.51368 0.51379 Eigenvalues --- 0.51395 0.51477 0.51584 0.51843 0.57428 Eigenvalues --- 0.69926 0.99524 2.14493 6.46109 20.15000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.70426 0.60708 -0.38916 0.42591 -0.15548 DIIS coeff's: -0.29172 0.30533 -0.12772 -0.08862 -0.01888 DIIS coeff's: 0.17956 -0.15056 Cosine: 0.433 > 0.000 Length: 1.307 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.08145831 RMS(Int)= 0.00108529 Iteration 2 RMS(Cart)= 0.00194737 RMS(Int)= 0.00009397 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00009393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009393 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93585 -0.00038 0.00165 -0.00118 0.00038 2.93623 R2 2.70979 -0.00023 0.00065 0.00226 0.00291 2.71270 R3 2.93262 0.00057 -0.00128 0.00302 0.00173 2.93435 R4 2.08226 0.00036 -0.00034 0.00064 0.00030 2.08256 R5 2.71273 0.00220 0.00143 -0.00160 -0.00024 2.71249 R6 2.89489 0.00210 0.00142 -0.00279 -0.00136 2.89353 R7 2.06384 -0.00060 -0.00078 -0.00002 -0.00081 2.06303 R8 2.63290 0.00051 0.00059 0.00229 0.00287 2.63578 R9 2.88223 0.00012 0.00027 0.00046 0.00081 2.88303 R10 2.70572 -0.00083 -0.00048 -0.00026 -0.00074 2.70497 R11 2.05994 0.00040 0.00023 0.00020 0.00042 2.06036 R12 2.66218 0.00065 -0.00051 -0.00006 -0.00056 2.66162 R13 2.68492 0.00334 0.00211 -0.00101 0.00111 2.68603 R14 2.07046 0.00007 -0.00014 -0.00002 -0.00016 2.07029 R15 2.07670 -0.00018 -0.00035 0.00017 -0.00017 2.07653 R16 2.69653 0.00004 0.00004 0.00217 0.00231 2.69884 R17 2.94342 -0.00060 0.00015 -0.00296 -0.00296 2.94046 R18 2.08559 -0.00017 0.00085 -0.00124 -0.00039 2.08519 R19 2.89495 -0.00042 -0.00026 -0.00197 -0.00215 2.89281 R20 2.67509 -0.00016 -0.00074 0.00089 0.00014 2.67523 R21 2.09126 -0.00002 0.00007 -0.00026 -0.00019 2.09107 R22 1.83409 0.00014 0.00004 0.00030 0.00033 1.83442 R23 2.65591 0.00032 -0.00012 0.00230 0.00219 2.65810 R24 2.06724 -0.00009 -0.00030 -0.00000 -0.00031 2.06694 R25 2.64273 0.00159 -0.00110 0.00171 0.00061 2.64334 R26 2.71332 0.00092 0.00137 0.00238 0.00385 2.71717 R27 2.89155 0.00108 0.00142 0.00159 0.00285 2.89440 R28 2.68851 0.00064 0.00053 0.00025 0.00079 2.68930 R29 2.07339 -0.00054 -0.00077 -0.00027 -0.00104 2.07236 R30 1.83429 0.00012 0.00012 0.00023 0.00035 1.83464 R31 2.70481 0.00037 -0.00007 -0.00064 -0.00071 2.70410 R32 2.67635 0.00187 -0.00092 0.00151 0.00060 2.67696 R33 2.90325 0.00030 -0.00047 -0.00097 -0.00145 2.90179 R34 2.07139 0.00033 0.00048 -0.00052 -0.00003 2.07136 R35 2.90804 0.00010 0.00181 -0.00207 -0.00020 2.90784 R36 2.88393 -0.00049 0.00167 -0.00097 0.00071 2.88464 R37 2.07259 -0.00028 -0.00023 0.00020 -0.00004 2.07255 R38 2.87821 0.00048 0.00201 -0.00117 0.00092 2.87913 R39 2.68015 0.00013 -0.00074 0.00089 0.00015 2.68030 R40 2.08201 0.00009 0.00001 0.00013 0.00015 2.08216 R41 1.83495 0.00000 0.00016 -0.00024 -0.00008 1.83487 R42 2.90492 -0.00051 0.00027 0.00260 0.00285 2.90777 R43 2.90653 0.00075 0.00100 0.00024 0.00123 2.90776 R44 2.07142 0.00026 -0.00025 0.00014 -0.00011 2.07131 R45 2.72095 0.00305 0.00024 -0.00057 -0.00031 2.72064 R46 2.88920 -0.00245 0.00017 -0.00017 -0.00002 2.88918 R47 2.66729 0.00052 -0.00089 0.00098 0.00009 2.66738 R48 2.08727 -0.00002 0.00045 -0.00155 -0.00110 2.08617 R49 2.70379 -0.00013 -0.00101 0.00086 -0.00014 2.70365 R50 2.08049 -0.00016 -0.00043 -0.00003 -0.00046 2.08003 R51 2.68852 -0.00062 0.00035 -0.00000 0.00035 2.68887 R52 2.07612 -0.00003 -0.00033 -0.00045 -0.00078 2.07534 R53 2.08324 -0.00008 -0.00053 -0.00048 -0.00100 2.08224 R54 1.83794 0.00007 0.00010 0.00004 0.00014 1.83808 R55 2.72580 -0.00049 -0.00002 0.00010 0.00008 2.72588 R56 2.87672 -0.00202 -0.00027 0.00136 0.00109 2.87781 R57 2.07540 0.00001 0.00011 -0.00034 -0.00023 2.07518 R58 2.89355 0.00009 0.00042 -0.00029 0.00013 2.89369 R59 2.70038 -0.00014 -0.00019 0.00029 0.00010 2.70048 R60 2.06631 0.00013 -0.00011 0.00043 0.00032 2.06664 R61 2.93001 0.00093 0.00239 0.00251 0.00492 2.93493 R62 2.86421 0.00097 0.00082 0.00164 0.00245 2.86666 R63 2.07252 0.00008 0.00060 0.00019 0.00079 2.07331 R64 2.89333 -0.00141 0.00039 -0.00102 -0.00063 2.89270 R65 2.73099 0.00151 0.00172 0.00233 0.00405 2.73504 R66 2.06508 -0.00006 0.00026 0.00044 0.00070 2.06579 R67 1.83732 0.00015 0.00021 0.00010 0.00032 1.83764 R68 1.82946 0.00000 0.00011 0.00001 0.00012 1.82958 R69 1.84424 0.00175 0.00106 0.00513 0.00619 1.85043 R70 2.65709 -0.00027 0.00020 -0.00012 0.00010 2.65719 R71 2.67498 -0.00030 -0.00175 0.00027 -0.00148 2.67350 R72 2.08260 -0.00025 -0.00012 -0.00027 -0.00039 2.08220 R73 2.07681 0.00010 0.00036 -0.00014 0.00022 2.07702 R74 2.90787 0.00020 -0.00011 0.00074 0.00065 2.90852 R75 2.67398 0.00014 -0.00066 0.00092 0.00026 2.67424 R76 2.09101 -0.00001 0.00017 -0.00020 -0.00003 2.09098 R77 1.83574 0.00014 0.00012 0.00005 0.00017 1.83591 R78 2.66425 -0.00021 -0.00284 0.00045 -0.00239 2.66186 R79 2.08899 -0.00038 -0.00030 -0.00151 -0.00181 2.08718 R80 2.70723 -0.00142 -0.00137 -0.00203 -0.00340 2.70382 R81 2.07866 -0.00024 0.00020 -0.00008 0.00012 2.07877 R82 2.07038 0.00022 -0.00057 0.00098 0.00041 2.07079 R83 1.83789 0.00009 -0.00019 -0.00005 -0.00024 1.83765 R84 2.66363 0.00035 -0.00021 0.00091 0.00069 2.66432 R85 2.08174 -0.00000 -0.00005 -0.00010 -0.00015 2.08158 R86 1.85106 -0.00137 -0.00162 0.00132 -0.00030 1.85076 R87 1.83263 0.00014 0.00008 0.00017 0.00024 1.83288 R88 1.85490 -0.00090 0.00103 0.00073 0.00176 1.85666 R89 1.82927 0.00038 -0.00061 0.00035 -0.00026 1.82901 R90 1.83525 0.00018 0.00014 0.00016 0.00030 1.83555 A1 1.81749 -0.00029 -0.00160 -0.00583 -0.00730 1.81019 A2 2.01776 0.00028 0.00319 -0.00107 0.00184 2.01960 A3 1.91257 0.00060 0.00103 -0.00237 -0.00129 1.91128 A4 1.94224 -0.00115 -0.00133 0.00592 0.00464 1.94688 A5 1.89927 0.00185 -0.00028 0.00222 0.00187 1.90114 A6 1.87223 -0.00109 -0.00104 0.00118 0.00020 1.87243 A7 1.99508 -0.00094 0.00367 0.00223 0.00560 2.00068 A8 1.98187 0.00474 -0.00309 -0.00239 -0.00538 1.97649 A9 1.88715 -0.00210 -0.00168 -0.00002 -0.00162 1.88553 A10 1.77428 -0.00431 0.00103 0.00069 0.00182 1.77610 A11 1.90959 0.00175 -0.00201 -0.00036 -0.00230 1.90729 A12 1.91296 0.00095 0.00226 -0.00015 0.00206 1.91502 A13 2.08535 -0.00002 -0.00297 0.00440 0.00143 2.08678 A14 1.97803 -0.00019 0.00198 -0.00020 0.00166 1.97969 A15 1.92385 -0.00026 -0.00097 0.00109 0.00016 1.92401 A16 1.87981 0.00053 -0.00024 0.00161 0.00140 1.88121 A17 1.95498 -0.00054 -0.00154 -0.00263 -0.00411 1.95086 A18 1.86989 0.00067 0.00029 0.00054 0.00083 1.87072 A19 1.85030 -0.00013 0.00049 -0.00025 0.00022 1.85052 A20 2.03211 0.00201 0.00040 0.00222 0.00232 2.03443 A21 1.94490 0.02027 0.00249 -0.00437 -0.00193 1.94297 A22 1.88717 -0.00463 0.00146 0.00071 0.00209 1.88926 A23 1.89890 -0.00526 -0.00298 0.00320 0.00026 1.89916 A24 1.94094 -0.00462 0.00144 -0.00129 0.00002 1.94096 A25 1.89892 -0.00797 -0.00236 0.00150 -0.00083 1.89810 A26 1.89189 0.00179 -0.00003 0.00047 0.00047 1.89236 A27 1.81631 0.00106 0.00021 -0.00078 -0.00037 1.81594 A28 1.98495 -0.00173 0.00245 -0.00327 -0.00053 1.98443 A29 1.92422 0.00070 -0.00156 0.00185 0.00021 1.92443 A30 1.93452 -0.00035 -0.00141 0.00389 0.00181 1.93634 A31 1.91884 0.00040 0.00001 -0.00050 -0.00029 1.91856 A32 1.88452 -0.00001 0.00024 -0.00107 -0.00080 1.88372 A33 1.89914 0.00084 0.00003 -0.00120 -0.00125 1.89789 A34 1.88624 0.00046 -0.00065 0.00188 0.00125 1.88749 A35 1.91481 -0.00081 0.00061 0.00015 0.00078 1.91559 A36 1.98224 -0.00102 0.00022 -0.00168 -0.00144 1.98080 A37 1.84849 0.00035 0.00003 0.00087 0.00092 1.84942 A38 1.93224 0.00016 -0.00019 -0.00006 -0.00026 1.93197 A39 1.88419 -0.00000 -0.00024 0.00064 0.00040 1.88459 A40 1.90107 -0.00092 -0.00164 -0.00135 -0.00303 1.89803 A41 1.99529 0.00034 -0.00206 0.00296 0.00094 1.99622 A42 1.82673 0.00092 0.00238 -0.00060 0.00179 1.82852 A43 1.87293 0.00061 -0.00057 -0.00079 -0.00139 1.87154 A44 1.94071 0.00000 0.00041 -0.00093 -0.00046 1.94025 A45 1.92804 -0.00098 0.00149 0.00064 0.00212 1.93015 A46 2.04346 -0.00798 -0.00825 -0.00163 -0.00987 2.03359 A47 2.01845 0.00022 -0.00309 0.00490 0.00155 2.02000 A48 1.92321 0.00028 0.00074 0.00210 0.00196 1.92517 A49 1.92578 -0.00109 -0.00072 -0.00347 -0.00400 1.92178 A50 1.87489 -0.00003 0.00025 -0.00153 -0.00099 1.87390 A51 1.92743 0.00101 0.00153 0.00236 0.00421 1.93163 A52 1.88401 -0.00011 -0.00157 0.00096 -0.00044 1.88356 A53 1.92741 -0.00006 -0.00023 -0.00041 -0.00080 1.92661 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0.00490 -1.17952 D161 1.00382 0.00000 -0.00265 0.00834 0.00570 1.00952 D162 3.02090 0.00016 -0.00265 0.00833 0.00569 3.02660 D163 1.03006 0.00049 -0.00483 0.00018 -0.00466 1.02540 D164 3.13728 -0.00256 -0.00451 -0.00581 -0.01028 3.12699 D165 -1.06766 -0.00017 -0.00340 -0.00217 -0.00555 -1.07320 D166 -1.03527 -0.00064 -0.00577 -0.00668 -0.01240 -1.04766 D167 3.05216 -0.00006 -0.01057 -0.00413 -0.01467 3.03749 D168 1.06514 -0.00054 -0.00845 -0.00721 -0.01563 1.04951 D169 3.11752 -0.00066 -0.00230 -0.00845 -0.01072 3.10680 D170 0.92176 -0.00008 -0.00709 -0.00590 -0.01299 0.90877 D171 -1.06526 -0.00056 -0.00497 -0.00898 -0.01396 -1.07921 D172 0.98644 -0.00043 -0.00432 -0.00992 -0.01425 0.97219 D173 -1.20932 0.00015 -0.00911 -0.00738 -0.01652 -1.22584 D174 3.08684 -0.00034 -0.00699 -0.01046 -0.01748 3.06936 D175 -2.78001 -0.00155 -0.00464 -0.02882 -0.03337 -2.81339 D176 -0.66490 0.00091 -0.00761 -0.03060 -0.03829 -0.70319 D177 1.45003 -0.00041 -0.00661 -0.02774 -0.03435 1.41567 D178 -1.53023 -0.00013 -0.00446 0.00407 -0.00036 -1.53059 D179 2.71119 0.00033 -0.00507 0.00566 0.00057 2.71176 D180 0.64029 0.00004 -0.00466 0.00488 0.00020 0.64050 D181 -2.45192 0.00119 0.04625 0.06363 0.10986 -2.34205 D182 -0.35044 0.00054 0.04270 0.07304 0.11574 -0.23470 D183 1.74056 0.00041 0.04161 0.06750 0.10912 1.84969 D184 1.04244 0.00077 0.00293 -0.00019 0.00271 1.04515 D185 -3.07277 -0.00153 -0.00006 0.00100 0.00092 -3.07185 D186 -1.02658 -0.00051 0.00114 -0.00010 0.00103 -1.02554 D187 0.88658 -0.00091 -0.03170 0.00678 -0.02495 0.86163 D188 3.00332 -0.00066 -0.03518 0.00954 -0.02563 2.97769 D189 -1.25570 -0.00006 -0.02987 0.00766 -0.02222 -1.27792 D190 -1.23807 -0.00037 -0.02768 0.00468 -0.02301 -1.26107 D191 0.87867 -0.00012 -0.03116 0.00744 -0.02369 0.85498 D192 2.90284 0.00049 -0.02585 0.00556 -0.02029 2.88255 D193 2.98767 -0.00076 -0.02805 0.00630 -0.02177 2.96590 D194 -1.17878 -0.00051 -0.03153 0.00906 -0.02245 -1.20123 D195 0.84539 0.00009 -0.02622 0.00719 -0.01904 0.82635 D196 -0.90563 0.00017 0.00141 -0.00453 -0.00310 -0.90874 D197 -3.08306 0.00022 0.00079 -0.00367 -0.00287 -3.08593 D198 1.10424 0.00018 0.00095 -0.00394 -0.00298 1.10125 D199 -3.09601 -0.00025 0.00120 -0.00691 -0.00571 -3.10172 D200 1.00975 -0.00020 0.00057 -0.00605 -0.00548 1.00427 D201 -1.08614 -0.00025 0.00074 -0.00633 -0.00559 -1.09173 D202 1.17112 0.00008 0.00116 -0.00486 -0.00370 1.16743 D203 -1.00631 0.00013 0.00054 -0.00400 -0.00347 -1.00977 D204 -3.10219 0.00009 0.00070 -0.00427 -0.00357 -3.10577 D205 -1.33994 -0.00004 -0.00676 -0.01186 -0.01861 -1.35854 D206 0.83409 -0.00001 -0.00596 -0.01208 -0.01805 0.81603 D207 2.88879 -0.00024 -0.00600 -0.01335 -0.01935 2.86944 D208 -0.97625 0.00047 0.00099 -0.00490 -0.00384 -0.98008 D209 3.09827 0.00040 -0.00529 -0.00887 -0.01409 3.08418 D210 1.05145 0.00033 -0.00087 -0.00683 -0.00766 1.04378 D211 -3.04826 -0.00003 0.00014 -0.00213 -0.00193 -3.05019 D212 1.02626 -0.00010 -0.00614 -0.00610 -0.01219 1.01407 D213 -1.02057 -0.00017 -0.00173 -0.00406 -0.00576 -1.02632 D214 1.14246 0.00009 -0.00029 -0.00324 -0.00355 1.13891 D215 -1.06621 0.00002 -0.00657 -0.00720 -0.01380 -1.08001 D216 -3.11303 -0.00005 -0.00216 -0.00517 -0.00737 -3.12041 D217 1.27665 0.00104 -0.03663 0.04125 0.00466 1.28131 D218 -0.83517 0.00090 -0.03085 0.03717 0.00640 -0.82877 D219 -2.90818 0.00133 -0.03147 0.04212 0.01070 -2.89749 D220 -2.89541 -0.00066 -0.03470 0.03442 -0.00032 -2.89573 D221 1.27596 -0.00080 -0.02891 0.03034 0.00142 1.27738 D222 -0.79706 -0.00037 -0.02953 0.03529 0.00572 -0.79134 D223 -0.81333 -0.00050 -0.03594 0.03695 0.00098 -0.81235 D224 -2.92515 -0.00064 -0.03015 0.03287 0.00272 -2.92243 D225 1.28503 -0.00021 -0.03077 0.03782 0.00702 1.29204 D226 1.00335 -0.00061 0.00365 0.01072 0.01429 1.01764 D227 -3.10656 0.00121 0.00642 0.02262 0.02903 -3.07753 D228 -1.02175 0.00035 0.00561 0.01497 0.02056 -1.00119 D229 -3.12339 -0.00198 0.00575 0.00508 0.01073 -3.11266 D230 -0.95012 -0.00017 0.00852 0.01697 0.02548 -0.92465 D231 1.13469 -0.00103 0.00771 0.00932 0.01701 1.15169 D232 -1.08268 -0.00109 0.00766 0.00925 0.01690 -1.06578 D233 1.09059 0.00073 0.01043 0.02114 0.03164 1.12223 D234 -3.10779 -0.00013 0.00962 0.01349 0.02317 -3.08461 D235 1.38908 -0.00028 0.01054 0.07081 0.08128 1.47036 D236 -0.76401 0.00071 0.00895 0.07463 0.08364 -0.68036 D237 -2.86037 0.00022 0.00718 0.07322 0.08041 -2.77996 D238 -1.04619 -0.00027 -0.00222 0.00336 0.00115 -1.04504 D239 1.07882 -0.00020 -0.00187 0.00317 0.00131 1.08013 D240 -3.10962 -0.00003 -0.00169 0.00351 0.00184 -3.10778 D241 3.04703 0.00101 0.00665 -0.03515 -0.02852 3.01851 D242 0.97989 0.00036 0.00941 -0.04009 -0.03067 0.94922 D243 -1.13292 -0.00043 0.00586 -0.03826 -0.03240 -1.16532 D244 0.95596 0.00005 -0.00140 0.00075 -0.00065 0.95531 D245 -1.22114 0.00005 -0.00173 0.00111 -0.00061 -1.22175 D246 2.95693 -0.00012 -0.00174 0.00047 -0.00128 2.95566 D247 3.08046 0.00010 -0.00056 0.00038 -0.00019 3.08028 D248 0.90337 0.00010 -0.00089 0.00074 -0.00015 0.90322 D249 -1.20174 -0.00007 -0.00091 0.00009 -0.00081 -1.20255 D250 -1.08192 0.00006 -0.00061 -0.00012 -0.00073 -1.08265 D251 3.02417 0.00006 -0.00095 0.00025 -0.00069 3.02348 D252 0.91906 -0.00011 -0.00096 -0.00040 -0.00135 0.91770 D253 2.89962 -0.00005 -0.00244 -0.01324 -0.01568 2.88394 D254 0.75451 -0.00012 -0.00288 -0.01276 -0.01564 0.73888 D255 -1.31564 -0.00005 -0.00288 -0.01243 -0.01531 -1.33096 D256 1.81882 0.00055 -0.02439 -0.10285 -0.12716 1.69165 D257 -0.31969 -0.00086 -0.02634 -0.10769 -0.13413 -0.45381 D258 -2.41188 -0.00007 -0.02716 -0.10343 -0.13056 -2.54244 D259 -3.11066 0.00037 -0.01464 0.02603 0.01143 -3.09922 D260 -1.01061 0.00007 -0.01916 0.02472 0.00555 -1.00506 D261 1.09920 -0.00027 -0.01827 0.02502 0.00672 1.10593 D262 0.97253 0.00006 0.00070 -0.00153 -0.00082 0.97171 D263 3.12618 -0.00006 0.00015 -0.00050 -0.00036 3.12581 D264 -1.05778 -0.00005 0.00019 -0.00076 -0.00057 -1.05835 Item Value Threshold Converged? Maximum Force 0.020270 0.002500 NO RMS Force 0.001609 0.001667 YES Maximum Displacement 0.348683 0.010000 NO RMS Displacement 0.081838 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094001 0.549397 1.649918 2 6 0 -0.589136 -0.839204 1.510764 3 8 0 0.790639 0.712267 0.405397 4 6 0 -0.858014 1.743452 1.931108 5 8 0 -1.841780 -0.961489 2.200886 6 6 0 0.223224 -1.977526 2.134328 7 6 0 1.680463 1.774872 0.248774 8 6 0 -2.098282 1.355238 2.730228 9 8 0 -0.139336 2.813956 2.552767 10 6 0 -2.734005 0.121989 2.083446 11 8 0 1.562237 -1.978411 1.657486 12 8 0 2.669159 1.269520 -0.649421 13 6 0 1.020628 3.064692 -0.318847 14 8 0 -2.961526 2.476297 2.776743 15 8 0 -3.057744 0.466444 0.758652 16 6 0 2.075846 -3.210882 1.240534 17 6 0 3.787916 2.137556 -0.899119 18 6 0 2.028893 3.850273 -1.162780 19 8 0 -0.126674 2.728356 -1.090750 20 6 0 -3.949314 -0.399861 0.049969 21 8 0 1.715596 -3.547302 -0.087532 22 6 0 3.605068 -3.141627 1.361515 23 6 0 3.449255 3.619754 -0.662083 24 6 0 5.024277 1.634885 -0.158250 25 8 0 1.672163 5.222711 -1.133071 26 6 0 -3.606673 -0.244677 -1.442074 27 6 0 -5.410429 0.005083 0.312291 28 6 0 2.180180 -2.621852 -1.087750 29 6 0 4.122171 -2.097668 0.371438 30 8 0 3.978203 -2.841758 2.689383 31 8 0 4.306595 4.468764 -1.430903 32 8 0 5.527887 0.505014 -0.861372 33 8 0 -4.547640 -0.993448 -2.238728 34 6 0 -2.212010 -0.736081 -1.806172 35 6 0 -6.349964 -0.755314 -0.627851 36 8 0 -5.780075 -0.162353 1.682497 37 6 0 3.728402 -2.504596 -1.050726 38 6 0 1.724331 -3.147948 -2.435574 39 8 0 5.544631 -1.908928 0.560446 40 6 0 -5.888873 -0.599062 -2.087944 41 8 0 -2.018433 -2.030803 -1.269738 42 8 0 -7.670070 -0.298052 -0.402290 43 8 0 4.218145 -1.662014 -2.067758 44 8 0 0.315368 -2.945658 -2.580823 45 8 0 -6.123660 0.734739 -2.479946 46 1 0 0.829674 0.517106 2.469822 47 1 0 -0.742540 -1.035375 0.447840 48 1 0 -1.201231 2.129052 0.970763 49 1 0 -0.279741 -2.923428 1.905133 50 1 0 0.236822 -1.846869 3.225298 51 1 0 2.146158 2.029101 1.216281 52 1 0 -1.803807 1.045850 3.751017 53 1 0 -0.114194 2.643017 3.508002 54 1 0 -3.628430 -0.193071 2.628503 55 1 0 0.736100 3.690149 0.535831 56 1 0 -3.854316 2.157316 2.985840 57 1 0 1.681632 -4.028323 1.855236 58 1 0 4.001835 2.046673 -1.970955 59 1 0 1.974816 3.458104 -2.191037 60 1 0 -0.540114 3.572987 -1.332514 61 1 0 -3.772656 -1.441573 0.341585 62 1 0 3.992171 -4.132930 1.067942 63 1 0 3.512495 3.894249 0.401966 64 1 0 4.759076 1.385081 0.877782 65 1 0 5.796151 2.420750 -0.130777 66 1 0 2.402961 5.691236 -1.571827 67 1 0 -3.677520 0.819354 -1.704223 68 1 0 -5.515079 1.076680 0.120649 69 1 0 1.751238 -1.626315 -0.918494 70 1 0 3.679033 -1.129588 0.619359 71 1 0 4.893797 -2.518371 2.637042 72 1 0 5.108305 4.650627 -0.919484 73 1 0 5.746347 -0.229175 -0.251383 74 1 0 -2.141162 -0.736536 -2.905747 75 1 0 -1.478078 -0.013331 -1.422730 76 1 0 -6.265543 -1.835239 -0.402081 77 1 0 -5.943596 -1.108194 1.832494 78 1 0 4.142851 -3.509872 -1.244485 79 1 0 1.966325 -4.219102 -2.500029 80 1 0 2.272696 -2.606623 -3.214726 81 1 0 6.016683 -2.594583 0.057763 82 1 0 -6.447202 -1.295118 -2.733803 83 1 0 -1.165845 -2.374599 -1.607497 84 1 0 -8.223744 -0.595768 -1.140901 85 1 0 4.372512 -0.757785 -1.715833 86 1 0 0.031262 -3.319643 -3.427105 87 1 0 -5.813367 0.815909 -3.396797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971648 0.0482788 0.0416268 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6943.7502630086 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.31950891 A.U. after 12 cycles Convg = 0.3388D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012452906 RMS 0.001193049 Step number 30 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.72D-01 RLast= 4.25D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00253 0.00392 0.00437 0.00457 Eigenvalues --- 0.00491 0.00513 0.00546 0.00607 0.00721 Eigenvalues --- 0.00779 0.00938 0.01051 0.01122 0.01186 Eigenvalues --- 0.01237 0.01284 0.01303 0.01322 0.01330 Eigenvalues --- 0.01336 0.01337 0.01342 0.01349 0.01377 Eigenvalues --- 0.01398 0.01437 0.01501 0.01591 0.01819 Eigenvalues --- 0.02225 0.02425 0.02564 0.02678 0.02851 Eigenvalues --- 0.02918 0.03007 0.03085 0.03213 0.03410 Eigenvalues --- 0.03493 0.03926 0.04005 0.04143 0.04231 Eigenvalues --- 0.04336 0.04375 0.04472 0.04585 0.04635 Eigenvalues --- 0.04662 0.04710 0.04797 0.04851 0.04876 Eigenvalues --- 0.04916 0.04970 0.04994 0.05088 0.05110 Eigenvalues --- 0.05143 0.05203 0.05310 0.05354 0.05454 Eigenvalues --- 0.05544 0.05588 0.05732 0.05758 0.05831 Eigenvalues --- 0.05851 0.05940 0.05964 0.06052 0.06090 Eigenvalues --- 0.06226 0.06297 0.06366 0.06417 0.06485 Eigenvalues --- 0.06494 0.06539 0.06655 0.06804 0.06872 Eigenvalues --- 0.06900 0.06978 0.07114 0.07155 0.07225 Eigenvalues --- 0.07295 0.07406 0.07677 0.07841 0.08047 Eigenvalues --- 0.08257 0.08528 0.08896 0.08992 0.09229 Eigenvalues --- 0.09291 0.09712 0.10339 0.10568 0.10710 Eigenvalues --- 0.10808 0.11029 0.11117 0.11274 0.11473 Eigenvalues --- 0.11663 0.12567 0.12658 0.13560 0.13750 Eigenvalues --- 0.13804 0.13913 0.14618 0.15046 0.15390 Eigenvalues --- 0.15730 0.15765 0.15982 0.15996 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16032 0.16106 Eigenvalues --- 0.16126 0.16159 0.16255 0.16335 0.16487 Eigenvalues --- 0.16679 0.16880 0.17000 0.17201 0.17480 Eigenvalues --- 0.17806 0.18250 0.18339 0.18572 0.18733 Eigenvalues --- 0.19330 0.19534 0.19852 0.19953 0.20409 Eigenvalues --- 0.20726 0.21083 0.21774 0.22147 0.22702 Eigenvalues --- 0.23325 0.24382 0.24480 0.25138 0.25590 Eigenvalues --- 0.25914 0.26058 0.26155 0.26534 0.26666 Eigenvalues --- 0.26843 0.26965 0.27021 0.27134 0.27246 Eigenvalues --- 0.27419 0.27590 0.27777 0.27901 0.28242 Eigenvalues --- 0.28564 0.29167 0.32235 0.33053 0.33775 Eigenvalues --- 0.34178 0.34203 0.34278 0.34282 0.34291 Eigenvalues --- 0.34294 0.34309 0.34322 0.34327 0.34373 Eigenvalues --- 0.34377 0.34403 0.34410 0.34454 0.34471 Eigenvalues --- 0.34506 0.34518 0.34552 0.34571 0.34592 Eigenvalues --- 0.34605 0.34639 0.34695 0.34723 0.34814 Eigenvalues --- 0.34917 0.35403 0.35810 0.37544 0.37675 Eigenvalues --- 0.37778 0.37922 0.38295 0.38507 0.38771 Eigenvalues --- 0.38872 0.38977 0.39288 0.39628 0.40510 Eigenvalues --- 0.41033 0.41173 0.41313 0.41378 0.41423 Eigenvalues --- 0.41437 0.41510 0.41564 0.41755 0.41989 Eigenvalues --- 0.42092 0.42171 0.42671 0.44187 0.45685 Eigenvalues --- 0.49915 0.51058 0.51087 0.51200 0.51220 Eigenvalues --- 0.51296 0.51342 0.51349 0.51355 0.51373 Eigenvalues --- 0.51394 0.51409 0.51480 0.51742 0.58217 Eigenvalues --- 0.69548 1.00943 2.24677 6.26523 20.60473 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.55239 0.08290 0.41309 -0.16100 0.22423 DIIS coeff's: -0.04479 -0.06274 0.06912 -0.05026 -0.06447 DIIS coeff's: 0.03381 0.20598 -0.19826 Cosine: 0.507 > 0.000 Length: 1.472 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.03365010 RMS(Int)= 0.00025131 Iteration 2 RMS(Cart)= 0.00068300 RMS(Int)= 0.00008446 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008446 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93623 -0.00186 0.00000 -0.00174 -0.00177 2.93446 R2 2.71270 -0.00212 -0.00155 0.00002 -0.00153 2.71118 R3 2.93435 -0.00033 -0.00164 0.00091 -0.00072 2.93363 R4 2.08256 -0.00003 -0.00022 0.00056 0.00035 2.08291 R5 2.71249 -0.00029 0.00130 -0.00153 -0.00027 2.71222 R6 2.89353 -0.00221 0.00188 -0.00309 -0.00121 2.89231 R7 2.06303 -0.00041 -0.00053 0.00021 -0.00032 2.06270 R8 2.63578 -0.00170 -0.00121 0.00013 -0.00108 2.63470 R9 2.88303 0.00072 -0.00023 0.00097 0.00078 2.88381 R10 2.70497 -0.00012 -0.00005 -0.00065 -0.00070 2.70427 R11 2.06036 -0.00002 -0.00005 0.00012 0.00007 2.06044 R12 2.66162 -0.00093 0.00030 -0.00113 -0.00085 2.66077 R13 2.68603 0.00038 0.00011 0.00040 0.00051 2.68654 R14 2.07029 0.00003 0.00017 -0.00002 0.00015 2.07044 R15 2.07653 -0.00002 -0.00016 0.00016 0.00000 2.07653 R16 2.69884 -0.00097 -0.00112 0.00158 0.00060 2.69944 R17 2.94046 -0.00008 0.00197 -0.00060 0.00131 2.94177 R18 2.08519 -0.00004 0.00049 -0.00076 -0.00027 2.08492 R19 2.89281 0.00087 0.00144 0.00002 0.00150 2.89431 R20 2.67523 -0.00006 -0.00053 0.00019 -0.00034 2.67489 R21 2.09107 -0.00002 0.00011 -0.00008 0.00003 2.09110 R22 1.83442 -0.00010 -0.00012 0.00013 0.00001 1.83444 R23 2.65810 -0.00054 -0.00064 0.00064 -0.00001 2.65809 R24 2.06694 0.00016 0.00001 0.00018 0.00019 2.06713 R25 2.64334 -0.00183 -0.00221 0.00127 -0.00094 2.64240 R26 2.71717 -0.00106 -0.00170 0.00212 0.00044 2.71761 R27 2.89440 0.00050 -0.00051 -0.00036 -0.00097 2.89344 R28 2.68930 0.00032 0.00008 -0.00007 0.00001 2.68931 R29 2.07236 0.00021 -0.00009 0.00049 0.00040 2.07275 R30 1.83464 -0.00004 -0.00008 0.00004 -0.00004 1.83459 R31 2.70410 -0.00052 0.00085 -0.00080 0.00005 2.70415 R32 2.67696 0.00040 -0.00042 0.00082 0.00042 2.67738 R33 2.90179 -0.00007 -0.00012 -0.00038 -0.00051 2.90129 R34 2.07136 0.00022 0.00066 -0.00047 0.00019 2.07155 R35 2.90784 0.00052 0.00177 -0.00096 0.00076 2.90860 R36 2.88464 0.00167 0.00098 0.00048 0.00147 2.88610 R37 2.07255 -0.00012 -0.00034 -0.00035 -0.00070 2.07185 R38 2.87913 0.00064 0.00099 -0.00091 0.00015 2.87928 R39 2.68030 -0.00004 -0.00031 0.00039 0.00008 2.68038 R40 2.08216 0.00006 -0.00012 0.00007 -0.00005 2.08211 R41 1.83487 0.00007 0.00024 -0.00007 0.00017 1.83504 R42 2.90777 0.00032 -0.00069 0.00197 0.00127 2.90904 R43 2.90776 -0.00017 0.00029 -0.00025 0.00005 2.90780 R44 2.07131 0.00020 0.00016 0.00020 0.00036 2.07167 R45 2.72064 -0.00026 0.00126 -0.00100 0.00026 2.72090 R46 2.88918 0.00180 -0.00057 -0.00041 -0.00098 2.88820 R47 2.66738 -0.00015 -0.00027 0.00015 -0.00012 2.66727 R48 2.08617 0.00018 0.00111 -0.00081 0.00030 2.08647 R49 2.70365 0.00005 -0.00050 0.00057 0.00007 2.70373 R50 2.08003 -0.00002 -0.00003 0.00016 0.00013 2.08016 R51 2.68887 0.00025 -0.00017 0.00042 0.00025 2.68912 R52 2.07534 0.00025 0.00046 0.00014 0.00061 2.07595 R53 2.08224 -0.00004 0.00029 -0.00024 0.00005 2.08229 R54 1.83808 -0.00005 0.00002 -0.00011 -0.00009 1.83799 R55 2.72588 -0.00003 -0.00025 -0.00008 -0.00033 2.72555 R56 2.87781 0.00020 -0.00080 0.00076 -0.00004 2.87777 R57 2.07518 0.00000 0.00024 -0.00024 0.00000 2.07518 R58 2.89369 -0.00005 0.00030 -0.00006 0.00025 2.89394 R59 2.70048 -0.00016 -0.00031 -0.00005 -0.00036 2.70012 R60 2.06664 0.00000 -0.00023 0.00028 0.00005 2.06669 R61 2.93493 -0.00042 -0.00189 0.00119 -0.00069 2.93424 R62 2.86666 -0.00019 -0.00015 -0.00140 -0.00155 2.86511 R63 2.07331 0.00013 -0.00012 0.00006 -0.00005 2.07325 R64 2.89270 -0.00053 0.00044 -0.00260 -0.00218 2.89052 R65 2.73504 -0.00020 -0.00175 0.00229 0.00054 2.73558 R66 2.06579 0.00001 -0.00006 -0.00022 -0.00029 2.06550 R67 1.83764 -0.00003 0.00001 -0.00007 -0.00006 1.83758 R68 1.82958 -0.00005 0.00002 -0.00002 0.00001 1.82959 R69 1.85043 0.00027 -0.00350 0.00393 0.00043 1.85086 R70 2.65719 -0.00003 0.00014 -0.00026 -0.00012 2.65707 R71 2.67350 0.00152 0.00013 0.00134 0.00146 2.67496 R72 2.08220 -0.00035 0.00007 -0.00066 -0.00060 2.08161 R73 2.07702 -0.00000 0.00013 -0.00014 -0.00001 2.07701 R74 2.90852 -0.00012 -0.00056 0.00062 0.00006 2.90857 R75 2.67424 0.00007 -0.00042 0.00025 -0.00017 2.67407 R76 2.09098 0.00001 0.00002 0.00004 0.00006 2.09104 R77 1.83591 0.00001 0.00007 -0.00003 0.00004 1.83594 R78 2.66186 0.00066 0.00028 -0.00057 -0.00029 2.66158 R79 2.08718 -0.00051 0.00087 -0.00147 -0.00060 2.08657 R80 2.70382 0.00067 0.00267 -0.00248 0.00019 2.70402 R81 2.07877 -0.00015 -0.00035 0.00017 -0.00018 2.07859 R82 2.07079 0.00017 -0.00050 0.00074 0.00024 2.07103 R83 1.83765 0.00017 0.00011 -0.00005 0.00006 1.83772 R84 2.66432 0.00003 -0.00033 0.00034 0.00000 2.66433 R85 2.08158 0.00004 0.00005 0.00001 0.00006 2.08164 R86 1.85076 -0.00131 -0.00059 -0.00070 -0.00129 1.84947 R87 1.83288 -0.00002 -0.00001 0.00001 -0.00000 1.83287 R88 1.85666 -0.00205 -0.00133 -0.00048 -0.00181 1.85485 R89 1.82901 0.00032 0.00017 0.00016 0.00033 1.82934 R90 1.83555 0.00003 -0.00002 0.00005 0.00004 1.83559 A1 1.81019 -0.00239 0.00304 -0.00276 0.00035 1.81054 A2 2.01960 0.00067 0.00006 -0.00180 -0.00187 2.01773 A3 1.91128 -0.00027 0.00134 0.00128 0.00263 1.91390 A4 1.94688 0.00305 -0.00373 -0.00024 -0.00399 1.94289 A5 1.90114 -0.00184 -0.00044 0.00198 0.00154 1.90268 A6 1.87243 0.00053 -0.00020 0.00170 0.00153 1.87396 A7 2.00068 0.00014 -0.00101 0.00105 -0.00016 2.00052 A8 1.97649 -0.00432 0.00179 0.00063 0.00245 1.97894 A9 1.88553 0.00172 -0.00086 -0.00050 -0.00129 1.88424 A10 1.77610 0.00473 0.00083 0.00172 0.00258 1.77868 A11 1.90729 -0.00084 0.00002 -0.00011 -0.00005 1.90724 A12 1.91502 -0.00146 -0.00070 -0.00291 -0.00361 1.91141 A13 2.08678 -0.00274 -0.00251 -0.00976 -0.01228 2.07450 A14 1.97969 -0.00056 0.00021 -0.00138 -0.00120 1.97849 A15 1.92401 0.00025 -0.00120 0.00088 -0.00033 1.92367 A16 1.88121 -0.00028 -0.00088 0.00056 -0.00030 1.88091 A17 1.95086 0.00074 0.00097 0.00086 0.00187 1.95274 A18 1.87072 0.00020 0.00104 0.00228 0.00330 1.87402 A19 1.85052 -0.00039 -0.00017 -0.00332 -0.00349 1.84703 A20 2.03443 -0.00039 -0.00080 -0.00142 -0.00237 2.03206 A21 1.94297 -0.01245 0.00265 -0.00204 0.00054 1.94350 A22 1.88926 0.00212 -0.00092 0.00109 0.00006 1.88932 A23 1.89916 0.00398 -0.00155 0.00126 -0.00025 1.89891 A24 1.94096 0.00331 0.00068 0.00107 0.00159 1.94256 A25 1.89810 0.00442 -0.00056 -0.00059 -0.00111 1.89699 A26 1.89236 -0.00112 -0.00020 -0.00075 -0.00091 1.89145 A27 1.81594 -0.00189 0.00002 0.00471 0.00490 1.82085 A28 1.98443 0.00108 0.00093 -0.00673 -0.00553 1.97889 A29 1.92443 -0.00051 -0.00153 0.00018 -0.00144 1.92300 A30 1.93634 0.00228 -0.00058 0.00508 0.00395 1.94028 A31 1.91856 -0.00163 0.00020 -0.00215 -0.00177 1.91679 A32 1.88372 0.00052 0.00091 -0.00093 -0.00002 1.88369 A33 1.89789 -0.00011 0.00153 0.00001 0.00147 1.89936 A34 1.88749 -0.00025 -0.00104 0.00114 0.00012 1.88761 A35 1.91559 0.00021 -0.00029 0.00023 -0.00004 1.91555 A36 1.98080 0.00049 0.00091 -0.00082 0.00010 1.98090 A37 1.84942 -0.00035 -0.00092 0.00006 -0.00083 1.84859 A38 1.93197 0.00001 -0.00016 -0.00062 -0.00079 1.93118 A39 1.88459 0.00013 -0.00050 0.00063 0.00013 1.88472 A40 1.89803 0.00006 -0.00027 0.00165 0.00137 1.89940 A41 1.99622 -0.00131 -0.00153 -0.00311 -0.00463 1.99159 A42 1.82852 -0.00009 0.00074 -0.00021 0.00053 1.82905 A43 1.87154 0.00099 0.00108 -0.00008 0.00095 1.87250 A44 1.94025 0.00032 0.00045 0.00119 0.00168 1.94193 A45 1.93015 0.00001 -0.00047 0.00066 0.00019 1.93034 A46 2.03359 0.00271 -0.00175 -0.00127 -0.00303 2.03056 A47 2.02000 -0.00086 -0.00068 0.00009 -0.00107 2.01893 A48 1.92517 -0.00107 0.00032 0.00053 0.00010 1.92527 A49 1.92178 0.00021 0.00100 0.00084 0.00200 1.92378 A50 1.87390 0.00030 0.00041 -0.00152 -0.00084 1.87306 A51 1.93163 0.00032 -0.00080 0.00031 -0.00018 1.93145 A52 1.88356 0.00050 -0.00073 0.00193 0.00134 1.88490 A53 1.92661 -0.00025 -0.00021 -0.00214 -0.00248 1.92413 A54 1.88351 -0.00000 -0.00037 0.00027 -0.00010 1.88342 A55 2.05059 -0.00169 -0.00094 -0.00112 -0.00207 2.04853 A56 1.97722 -0.00177 -0.00057 -0.00343 -0.00399 1.97322 A57 1.87805 0.00034 0.00075 0.00302 0.00377 1.88181 A58 1.93678 0.00046 0.00240 -0.00224 0.00011 1.93689 A59 1.91541 -0.00020 -0.00159 0.00151 -0.00010 1.91531 A60 1.83091 -0.00021 -0.00075 0.00011 -0.00066 1.83025 A61 1.92582 0.00144 -0.00025 0.00102 0.00078 1.92660 A62 1.96439 0.00008 -0.00028 0.00102 0.00034 1.96473 A63 1.92528 0.00177 0.00053 0.00590 0.00664 1.93192 A64 1.84570 -0.00094 -0.00204 -0.00014 -0.00211 1.84358 A65 2.00500 -0.00295 -0.00219 -0.00395 -0.00598 1.99902 A66 1.84761 0.00111 0.00036 0.00025 0.00067 1.84828 A67 1.86404 0.00110 0.00386 -0.00339 0.00037 1.86441 A68 1.93373 -0.00046 -0.00063 -0.00017 -0.00132 1.93240 A69 1.89567 0.00004 0.00017 -0.00251 -0.00199 1.89367 A70 1.87480 0.00007 0.00097 0.00073 0.00166 1.87646 A71 1.95411 0.00016 -0.00023 0.00023 0.00004 1.95414 A72 1.87401 0.00023 0.00063 0.00043 0.00126 1.87528 A73 1.93008 -0.00005 -0.00082 0.00138 0.00047 1.93055 A74 1.84704 0.00027 0.00034 0.00047 0.00081 1.84785 A75 1.85504 -0.00025 0.00040 0.00195 0.00234 1.85738 A76 1.92611 0.00032 -0.00072 0.00011 -0.00062 1.92549 A77 1.92111 -0.00032 -0.00074 0.00025 -0.00049 1.92061 A78 1.92860 0.00028 0.00206 -0.00227 -0.00022 1.92838 A79 1.89435 0.00006 0.00022 -0.00022 0.00001 1.89436 A80 1.93671 -0.00010 -0.00112 0.00023 -0.00089 1.93582 A81 2.00051 0.00106 -0.00155 0.00510 0.00349 2.00399 A82 1.89294 -0.00052 0.00282 -0.00225 0.00049 1.89343 A83 1.92512 0.00039 -0.00042 -0.00002 -0.00044 1.92468 A84 1.86268 -0.00017 -0.00030 -0.00029 -0.00057 1.86210 A85 1.95490 0.00018 -0.00074 0.00087 0.00012 1.95502 A86 1.89899 -0.00001 -0.00159 0.00080 -0.00076 1.89823 A87 1.92649 0.00011 0.00033 0.00080 0.00112 1.92761 A88 1.87580 0.00099 0.00120 0.00179 0.00277 1.87857 A89 1.93579 0.00003 0.00135 -0.00084 0.00075 1.93654 A90 1.95679 -0.00051 -0.00106 0.00044 -0.00072 1.95607 A91 1.86739 -0.00012 -0.00030 -0.00060 -0.00084 1.86655 A92 1.91083 -0.00060 -0.00066 0.00015 -0.00045 1.91038 A93 1.91459 0.00023 -0.00049 -0.00092 -0.00145 1.91313 A94 1.88422 0.00596 -0.00354 0.01375 0.01022 1.89444 A95 1.91471 -0.00055 -0.00275 0.00577 0.00299 1.91770 A96 1.92262 -0.00240 0.00290 -0.01037 -0.00746 1.91516 A97 1.95090 -0.00264 0.00015 -0.00017 -0.00004 1.95086 A98 1.90786 -0.00104 0.00266 -0.00651 -0.00382 1.90404 A99 1.88375 0.00055 0.00066 -0.00287 -0.00222 1.88152 A100 1.84178 0.00003 -0.00015 0.00051 0.00036 1.84214 A101 1.91550 -0.00035 -0.00074 0.00049 -0.00027 1.91523 A102 1.98583 0.00017 0.00091 0.00194 0.00284 1.98867 A103 1.89108 0.00008 0.00016 -0.00138 -0.00121 1.88987 A104 1.87325 0.00068 -0.00043 0.00140 0.00093 1.87419 A105 1.90608 0.00007 0.00078 -0.00091 -0.00013 1.90595 A106 1.89091 -0.00065 -0.00062 -0.00164 -0.00225 1.88865 A107 1.92545 -0.00015 0.00149 -0.00197 -0.00048 1.92497 A108 1.95870 -0.00008 -0.00139 0.00127 -0.00012 1.95859 A109 1.89532 0.00007 -0.00016 0.00081 0.00065 1.89597 A110 1.95174 0.00013 -0.00104 0.00064 -0.00040 1.95134 A111 1.89682 0.00007 0.00016 0.00023 0.00039 1.89721 A112 1.83183 -0.00003 0.00096 -0.00091 0.00005 1.83188 A113 1.93227 -0.00038 0.00145 -0.00646 -0.00501 1.92726 A114 1.87274 0.00021 0.00010 -0.00043 -0.00028 1.87246 A115 1.92830 -0.00034 -0.00154 -0.00018 -0.00174 1.92656 A116 1.92508 0.00102 0.00373 0.00123 0.00497 1.93005 A117 1.89394 -0.00009 -0.00250 0.00451 0.00200 1.89595 A118 1.91163 -0.00042 -0.00120 0.00132 0.00006 1.91169 A119 1.91041 0.00053 0.00094 0.00170 0.00259 1.91300 A120 1.91441 0.00132 0.00229 0.00109 0.00342 1.91783 A121 1.89728 0.00004 -0.00008 0.00261 0.00255 1.89984 A122 1.99195 -0.00166 -0.00118 -0.00287 -0.00406 1.98789 A123 1.91967 -0.00031 -0.00088 -0.00357 -0.00447 1.91520 A124 1.82689 0.00011 -0.00109 0.00123 0.00008 1.82698 A125 1.84306 -0.00025 -0.00059 -0.00016 -0.00076 1.84230 A126 1.90056 -0.00000 0.00006 -0.00014 -0.00007 1.90049 A127 1.94605 -0.00378 0.00128 -0.00679 -0.00552 1.94054 A128 2.00139 0.00017 0.00152 -0.00116 0.00035 2.00174 A129 1.90706 0.00185 -0.00070 0.00369 0.00298 1.91003 A130 1.87298 0.00011 -0.00069 0.00178 0.00108 1.87406 A131 1.89224 -0.00096 0.00162 -0.00234 -0.00074 1.89150 A132 1.94896 -0.00064 -0.00035 -0.00228 -0.00264 1.94631 A133 1.95858 -0.00055 -0.00020 0.00009 -0.00012 1.95847 A134 1.88124 0.00017 0.00044 -0.00095 -0.00052 1.88072 A135 1.92646 0.00002 0.00015 0.00012 0.00027 1.92673 A136 1.89025 0.00001 0.00002 0.00033 0.00035 1.89059 A137 1.88869 -0.00002 -0.00035 0.00039 0.00005 1.88874 A138 1.97998 0.00002 0.00015 -0.00048 -0.00033 1.97965 A139 1.84397 -0.00006 -0.00003 0.00004 0.00001 1.84398 A140 1.93265 0.00002 0.00003 -0.00037 -0.00034 1.93232 A141 1.88141 0.00020 -0.00052 0.00113 0.00060 1.88202 A142 1.87407 0.00013 0.00260 -0.00315 -0.00063 1.87344 A143 1.95470 0.00086 -0.00765 0.01484 0.00715 1.96184 A144 1.87671 0.00008 0.00225 -0.00131 0.00095 1.87766 A145 2.00683 -0.00111 -0.00072 -0.00825 -0.00895 1.99788 A146 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-0.00047 -0.00015 -1.20270 D250 -1.08265 0.00000 0.00023 -0.00120 -0.00096 -1.08361 D251 3.02348 0.00001 0.00024 -0.00143 -0.00119 3.02229 D252 0.91770 0.00001 0.00043 -0.00119 -0.00075 0.91695 D253 2.88394 -0.00005 0.01074 -0.01281 -0.00207 2.88186 D254 0.73888 -0.00010 0.01044 -0.01288 -0.00245 0.73643 D255 -1.33096 -0.00006 0.01035 -0.01235 -0.00200 -1.33296 D256 1.69165 -0.00042 0.08502 -0.09501 -0.00999 1.68166 D257 -0.45381 -0.00042 0.08850 -0.09641 -0.00793 -0.46174 D258 -2.54244 -0.00000 0.08625 -0.09194 -0.00567 -2.54811 D259 -3.09922 0.00013 -0.01178 0.01349 0.00172 -3.09750 D260 -1.00506 -0.00024 -0.01102 0.01017 -0.00087 -1.00593 D261 1.10593 0.00015 -0.01202 0.01406 0.00205 1.10798 D262 0.97171 -0.00000 0.00047 -0.00057 -0.00010 0.97161 D263 3.12581 0.00003 -0.00032 0.00067 0.00034 3.12615 D264 -1.05835 -0.00005 -0.00004 -0.00029 -0.00033 -1.05868 Item Value Threshold Converged? Maximum Force 0.012453 0.002500 NO RMS Force 0.001193 0.001667 YES Maximum Displacement 0.244747 0.010000 NO RMS Displacement 0.033628 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095360 0.548791 1.632510 2 6 0 -0.613167 -0.826836 1.502209 3 8 0 0.792328 0.692381 0.386734 4 6 0 -0.836774 1.760884 1.900720 5 8 0 -1.859885 -0.926375 2.206278 6 6 0 0.186090 -1.981841 2.110258 7 6 0 1.690187 1.748275 0.235757 8 6 0 -2.079091 1.401227 2.710729 9 8 0 -0.098474 2.828944 2.502411 10 6 0 -2.737340 0.168075 2.084750 11 8 0 1.530877 -1.980022 1.649113 12 8 0 2.693559 1.236218 -0.642655 13 6 0 1.037289 3.035969 -0.346423 14 8 0 -2.925302 2.535340 2.747250 15 8 0 -3.064459 0.497576 0.756989 16 6 0 2.043413 -3.210295 1.226054 17 6 0 3.814008 2.105193 -0.882663 18 6 0 2.054368 3.815098 -1.184813 19 8 0 -0.104077 2.699166 -1.126885 20 6 0 -3.954601 -0.380731 0.061354 21 8 0 1.693951 -3.527159 -0.109916 22 6 0 3.571576 -3.154779 1.363052 23 6 0 3.468302 3.589014 -0.664057 24 6 0 5.045160 1.621687 -0.119112 25 8 0 1.695505 5.187229 -1.166943 26 6 0 -3.619832 -0.243878 -1.434959 27 6 0 -5.416341 0.021085 0.325154 28 6 0 2.175037 -2.596371 -1.097500 29 6 0 4.108333 -2.111479 0.383600 30 8 0 3.932928 -2.864209 2.696170 31 8 0 4.334088 4.434044 -1.427853 32 8 0 5.553871 0.462127 -0.768435 33 8 0 -4.560578 -1.008453 -2.216398 34 6 0 -2.223537 -0.727874 -1.802632 35 6 0 -6.356375 -0.757533 -0.599665 36 8 0 -5.778597 -0.129654 1.699066 37 6 0 3.724013 -2.502429 -1.044380 38 6 0 1.717745 -3.100606 -2.452250 39 8 0 5.531804 -1.937292 0.580967 40 6 0 -5.903292 -0.619931 -2.064167 41 8 0 -2.017561 -2.022135 -1.267665 42 8 0 -7.677861 -0.304281 -0.374669 43 8 0 4.244953 -1.655024 -2.041499 44 8 0 0.310020 -2.884917 -2.591075 45 8 0 -6.148321 0.706599 -2.474169 46 1 0 0.830411 0.511057 2.452987 47 1 0 -0.782192 -1.019197 0.441135 48 1 0 -1.175507 2.139986 0.936161 49 1 0 -0.320134 -2.920000 1.857281 50 1 0 0.188682 -1.873626 3.203765 51 1 0 2.141255 2.006421 1.208975 52 1 0 -1.784287 1.101210 3.734232 53 1 0 -0.066677 2.669458 3.459434 54 1 0 -3.632327 -0.128469 2.639392 55 1 0 0.744247 3.665865 0.502367 56 1 0 -3.822309 2.231813 2.961143 57 1 0 1.635864 -4.032361 1.825891 58 1 0 4.042779 2.004219 -1.950142 59 1 0 2.012718 3.416609 -2.211185 60 1 0 -0.513201 3.543496 -1.377258 61 1 0 -3.772880 -1.418114 0.365729 62 1 0 3.952704 -4.148114 1.067937 63 1 0 3.517578 3.873101 0.398282 64 1 0 4.779887 1.419338 0.927542 65 1 0 5.818515 2.406588 -0.124972 66 1 0 2.430211 5.654508 -1.600368 67 1 0 -3.699118 0.816265 -1.710123 68 1 0 -5.527585 1.089434 0.119448 69 1 0 1.756996 -1.598129 -0.917433 70 1 0 3.673591 -1.139321 0.629752 71 1 0 4.855671 -2.560084 2.655873 72 1 0 5.130703 4.617481 -0.909080 73 1 0 5.791355 -0.231636 -0.119140 74 1 0 -2.154816 -0.729513 -2.902024 75 1 0 -1.493164 0.000039 -1.422195 76 1 0 -6.265405 -1.833709 -0.358880 77 1 0 -5.938181 -1.073909 1.862790 78 1 0 4.126398 -3.510914 -1.244952 79 1 0 1.952304 -4.172438 -2.529947 80 1 0 2.269406 -2.552406 -3.224413 81 1 0 5.997992 -2.621792 0.071221 82 1 0 -6.460977 -1.328634 -2.696745 83 1 0 -1.161531 -2.356198 -1.604509 84 1 0 -8.233068 -0.613755 -1.107271 85 1 0 4.399931 -0.759650 -1.670393 86 1 0 0.024255 -3.246868 -3.442217 87 1 0 -5.843447 0.776830 -3.393758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0980172 0.0482594 0.0416639 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6951.9163058940 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.31998025 A.U. after 11 cycles Convg = 0.3412D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008904104 RMS 0.000788824 Step number 31 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.13D-01 RLast= 1.84D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00234 0.00257 0.00349 0.00434 0.00459 Eigenvalues --- 0.00491 0.00507 0.00554 0.00653 0.00720 Eigenvalues --- 0.00786 0.00939 0.01056 0.01116 0.01187 Eigenvalues --- 0.01230 0.01285 0.01303 0.01322 0.01331 Eigenvalues --- 0.01336 0.01338 0.01343 0.01353 0.01383 Eigenvalues --- 0.01428 0.01443 0.01504 0.01590 0.01819 Eigenvalues --- 0.02164 0.02400 0.02568 0.02666 0.02858 Eigenvalues --- 0.02924 0.03038 0.03085 0.03225 0.03407 Eigenvalues --- 0.03489 0.03991 0.04039 0.04152 0.04284 Eigenvalues --- 0.04332 0.04388 0.04455 0.04548 0.04640 Eigenvalues --- 0.04646 0.04720 0.04798 0.04852 0.04884 Eigenvalues --- 0.04934 0.04964 0.04986 0.05084 0.05100 Eigenvalues --- 0.05139 0.05211 0.05299 0.05347 0.05467 Eigenvalues --- 0.05539 0.05600 0.05741 0.05745 0.05828 Eigenvalues --- 0.05875 0.05931 0.05957 0.06062 0.06089 Eigenvalues --- 0.06227 0.06290 0.06373 0.06431 0.06486 Eigenvalues --- 0.06517 0.06539 0.06659 0.06823 0.06875 Eigenvalues --- 0.06901 0.06986 0.07087 0.07161 0.07229 Eigenvalues --- 0.07293 0.07396 0.07671 0.07875 0.08034 Eigenvalues --- 0.08248 0.08556 0.08900 0.08991 0.09223 Eigenvalues --- 0.09335 0.09744 0.10366 0.10565 0.10713 Eigenvalues --- 0.10812 0.11043 0.11213 0.11274 0.11437 Eigenvalues --- 0.11535 0.12433 0.12654 0.13545 0.13739 Eigenvalues --- 0.13803 0.13949 0.14708 0.14987 0.15423 Eigenvalues --- 0.15735 0.15795 0.15981 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16031 0.16076 Eigenvalues --- 0.16125 0.16143 0.16256 0.16384 0.16587 Eigenvalues --- 0.16676 0.16997 0.17104 0.17303 0.17478 Eigenvalues --- 0.17811 0.18251 0.18406 0.18596 0.19110 Eigenvalues --- 0.19443 0.19552 0.19793 0.19976 0.20413 Eigenvalues --- 0.20836 0.21140 0.21658 0.22155 0.22667 Eigenvalues --- 0.23232 0.24471 0.24795 0.25141 0.25647 Eigenvalues --- 0.25842 0.26074 0.26133 0.26539 0.26582 Eigenvalues --- 0.26846 0.26987 0.27017 0.27140 0.27396 Eigenvalues --- 0.27457 0.27551 0.27732 0.27875 0.28387 Eigenvalues --- 0.28561 0.30317 0.32317 0.33315 0.33773 Eigenvalues --- 0.34180 0.34203 0.34282 0.34282 0.34291 Eigenvalues --- 0.34294 0.34310 0.34319 0.34325 0.34374 Eigenvalues --- 0.34393 0.34409 0.34416 0.34458 0.34465 Eigenvalues --- 0.34505 0.34519 0.34550 0.34568 0.34596 Eigenvalues --- 0.34623 0.34635 0.34717 0.34801 0.34839 Eigenvalues --- 0.34964 0.35404 0.35798 0.37481 0.37663 Eigenvalues --- 0.37777 0.37944 0.38285 0.38540 0.38804 Eigenvalues --- 0.38859 0.38975 0.39283 0.40073 0.40508 Eigenvalues --- 0.41083 0.41179 0.41328 0.41386 0.41423 Eigenvalues --- 0.41479 0.41528 0.41649 0.41808 0.42022 Eigenvalues --- 0.42129 0.42465 0.42672 0.43952 0.45618 Eigenvalues --- 0.49941 0.51055 0.51089 0.51196 0.51222 Eigenvalues --- 0.51290 0.51340 0.51352 0.51365 0.51373 Eigenvalues --- 0.51394 0.51470 0.51596 0.51865 0.57032 Eigenvalues --- 0.69455 1.00699 2.51901 6.28271 20.54311 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.91742 0.12779 -0.17290 0.28095 -0.10897 DIIS coeff's: 0.00595 0.09904 -0.09781 -0.00061 0.03756 DIIS coeff's: -0.05617 -0.03259 0.07953 -0.07919 Cosine: 0.280 > 0.000 Length: 2.698 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.02744421 RMS(Int)= 0.00027418 Iteration 2 RMS(Cart)= 0.00044681 RMS(Int)= 0.00009402 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00009402 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93446 -0.00007 -0.00008 -0.00014 -0.00026 2.93420 R2 2.71118 0.00087 0.00017 0.00193 0.00210 2.71328 R3 2.93363 0.00062 -0.00054 0.00078 0.00023 2.93386 R4 2.08291 -0.00015 -0.00013 -0.00011 -0.00024 2.08266 R5 2.71222 0.00032 0.00048 -0.00022 0.00022 2.71244 R6 2.89231 0.00108 0.00031 -0.00035 -0.00004 2.89227 R7 2.06270 -0.00047 -0.00067 -0.00072 -0.00139 2.06132 R8 2.63470 0.00059 0.00034 0.00158 0.00191 2.63661 R9 2.88381 -0.00000 0.00028 0.00033 0.00065 2.88446 R10 2.70427 0.00027 0.00014 0.00000 0.00015 2.70442 R11 2.06044 -0.00012 -0.00001 -0.00008 -0.00009 2.06035 R12 2.66077 -0.00040 -0.00023 -0.00133 -0.00154 2.65923 R13 2.68654 0.00102 0.00094 0.00114 0.00208 2.68862 R14 2.07044 -0.00003 -0.00010 -0.00003 -0.00013 2.07031 R15 2.07653 0.00005 -0.00020 0.00026 0.00006 2.07659 R16 2.69944 -0.00031 -0.00044 0.00107 0.00079 2.70023 R17 2.94177 0.00013 -0.00083 -0.00073 -0.00164 2.94013 R18 2.08492 -0.00022 0.00052 -0.00079 -0.00028 2.08465 R19 2.89431 -0.00018 -0.00018 0.00031 0.00016 2.89447 R20 2.67489 0.00018 -0.00004 0.00041 0.00037 2.67526 R21 2.09110 -0.00003 0.00005 -0.00018 -0.00013 2.09097 R22 1.83444 -0.00001 -0.00010 0.00007 -0.00003 1.83440 R23 2.65809 0.00012 -0.00025 0.00122 0.00097 2.65906 R24 2.06713 0.00009 -0.00011 0.00023 0.00012 2.06725 R25 2.64240 0.00037 -0.00067 0.00014 -0.00053 2.64187 R26 2.71761 -0.00046 0.00031 0.00019 0.00055 2.71816 R27 2.89344 -0.00007 0.00080 -0.00018 0.00048 2.89392 R28 2.68931 0.00046 0.00035 0.00082 0.00117 2.69048 R29 2.07275 -0.00026 -0.00029 -0.00047 -0.00076 2.07199 R30 1.83459 -0.00006 -0.00002 -0.00013 -0.00015 1.83444 R31 2.70415 -0.00015 -0.00029 0.00007 -0.00022 2.70392 R32 2.67738 0.00063 -0.00023 0.00066 0.00040 2.67778 R33 2.90129 -0.00006 -0.00013 -0.00028 -0.00041 2.90088 R34 2.07155 0.00015 0.00029 0.00018 0.00048 2.07203 R35 2.90860 -0.00020 0.00009 -0.00019 -0.00014 2.90845 R36 2.88610 -0.00178 -0.00026 -0.00147 -0.00173 2.88437 R37 2.07185 0.00028 0.00014 0.00073 0.00087 2.07272 R38 2.87928 0.00002 0.00070 0.00076 0.00153 2.88081 R39 2.68038 -0.00000 -0.00038 0.00026 -0.00012 2.68026 R40 2.08211 0.00004 0.00011 0.00006 0.00017 2.08228 R41 1.83504 -0.00004 -0.00013 -0.00009 -0.00022 1.83482 R42 2.90904 -0.00012 -0.00036 0.00080 0.00042 2.90947 R43 2.90780 0.00001 0.00012 0.00047 0.00058 2.90838 R44 2.07167 0.00012 -0.00005 0.00028 0.00023 2.07190 R45 2.72090 0.00132 0.00009 0.00002 0.00010 2.72099 R46 2.88820 -0.00144 0.00053 -0.00198 -0.00144 2.88676 R47 2.66727 0.00010 -0.00032 0.00023 -0.00009 2.66718 R48 2.08647 0.00010 0.00015 0.00007 0.00022 2.08669 R49 2.70373 0.00015 -0.00019 0.00054 0.00036 2.70408 R50 2.08016 -0.00005 -0.00019 -0.00003 -0.00022 2.07994 R51 2.68912 -0.00088 0.00016 -0.00025 -0.00009 2.68903 R52 2.07595 0.00025 -0.00018 0.00076 0.00058 2.07653 R53 2.08229 0.00016 -0.00034 0.00011 -0.00023 2.08206 R54 1.83799 -0.00000 -0.00003 -0.00010 -0.00014 1.83786 R55 2.72555 -0.00010 0.00007 -0.00025 -0.00018 2.72537 R56 2.87777 -0.00065 -0.00018 -0.00117 -0.00136 2.87641 R57 2.07518 0.00008 0.00006 0.00013 0.00019 2.07536 R58 2.89394 -0.00013 -0.00008 -0.00022 -0.00030 2.89364 R59 2.70012 -0.00011 0.00010 -0.00036 -0.00026 2.69986 R60 2.06669 -0.00001 -0.00003 0.00008 0.00005 2.06674 R61 2.93424 0.00049 0.00135 -0.00155 -0.00020 2.93404 R62 2.86511 0.00026 0.00103 -0.00081 0.00022 2.86533 R63 2.07325 0.00004 0.00039 0.00012 0.00051 2.07376 R64 2.89052 0.00009 0.00037 0.00046 0.00085 2.89138 R65 2.73558 -0.00021 0.00081 0.00033 0.00115 2.73673 R66 2.06550 0.00002 0.00034 -0.00026 0.00008 2.06558 R67 1.83758 -0.00002 0.00000 -0.00010 -0.00010 1.83748 R68 1.82959 -0.00005 -0.00007 -0.00007 -0.00014 1.82945 R69 1.85086 -0.00094 0.00057 0.00009 0.00066 1.85152 R70 2.65707 -0.00013 -0.00000 -0.00040 -0.00039 2.65668 R71 2.67496 0.00082 -0.00048 0.00207 0.00159 2.67656 R72 2.08161 -0.00015 0.00001 -0.00064 -0.00063 2.08098 R73 2.07701 -0.00004 0.00023 -0.00001 0.00021 2.07722 R74 2.90857 -0.00015 0.00001 -0.00028 -0.00026 2.90831 R75 2.67407 0.00013 -0.00004 0.00041 0.00036 2.67444 R76 2.09104 -0.00001 0.00009 -0.00004 0.00004 2.09108 R77 1.83594 -0.00003 -0.00004 -0.00006 -0.00010 1.83585 R78 2.66158 0.00057 -0.00128 0.00035 -0.00093 2.66065 R79 2.08657 -0.00029 -0.00010 -0.00135 -0.00145 2.08512 R80 2.70402 0.00057 0.00000 0.00047 0.00047 2.70449 R81 2.07859 -0.00011 0.00008 -0.00020 -0.00012 2.07848 R82 2.07103 0.00014 -0.00023 0.00047 0.00024 2.07127 R83 1.83772 -0.00005 -0.00016 -0.00022 -0.00038 1.83734 R84 2.66433 0.00005 -0.00007 0.00024 0.00017 2.66449 R85 2.08164 0.00002 0.00003 0.00004 0.00008 2.08172 R86 1.84947 -0.00066 -0.00058 -0.00080 -0.00138 1.84809 R87 1.83287 -0.00003 -0.00006 -0.00005 -0.00010 1.83277 R88 1.85485 -0.00122 0.00059 -0.00261 -0.00202 1.85283 R89 1.82934 0.00028 -0.00021 0.00034 0.00013 1.82948 R90 1.83559 -0.00000 -0.00002 0.00002 0.00000 1.83559 A1 1.81054 -0.00005 -0.00210 0.00133 -0.00073 1.80982 A2 2.01773 -0.00029 0.00091 -0.00199 -0.00124 2.01649 A3 1.91390 0.00029 0.00041 0.00002 0.00047 1.91437 A4 1.94289 -0.00048 0.00160 -0.00040 0.00124 1.94413 A5 1.90268 0.00087 -0.00097 0.00014 -0.00085 1.90183 A6 1.87396 -0.00024 0.00004 0.00096 0.00104 1.87501 A7 2.00052 -0.00004 0.00177 0.00207 0.00369 2.00420 A8 1.97894 0.00336 -0.00120 0.00277 0.00163 1.98057 A9 1.88424 -0.00129 -0.00149 -0.00145 -0.00292 1.88133 A10 1.77868 -0.00277 0.00097 -0.00154 -0.00051 1.77817 A11 1.90724 0.00062 -0.00111 -0.00030 -0.00136 1.90588 A12 1.91141 0.00010 0.00118 -0.00169 -0.00054 1.91086 A13 2.07450 0.00284 -0.00104 -0.00117 -0.00220 2.07230 A14 1.97849 0.00022 0.00078 0.00188 0.00259 1.98108 A15 1.92367 -0.00000 -0.00004 0.00077 0.00077 1.92444 A16 1.88091 0.00001 -0.00045 -0.00082 -0.00125 1.87966 A17 1.95274 -0.00026 0.00011 -0.00258 -0.00245 1.95028 A18 1.87402 -0.00013 -0.00082 0.00049 -0.00032 1.87370 A19 1.84703 0.00016 0.00033 0.00020 0.00052 1.84755 A20 2.03206 0.00059 0.00095 -0.00023 0.00055 2.03261 A21 1.94350 0.00890 0.00185 -0.00033 0.00148 1.94498 A22 1.88932 -0.00275 0.00017 -0.00260 -0.00248 1.88685 A23 1.89891 -0.00167 -0.00144 0.00294 0.00152 1.90043 A24 1.94256 -0.00241 -0.00005 -0.00233 -0.00245 1.94010 A25 1.89699 -0.00308 -0.00103 0.00258 0.00156 1.89855 A26 1.89145 0.00085 0.00054 -0.00014 0.00041 1.89187 A27 1.82085 -0.00027 -0.00146 0.00260 0.00132 1.82217 A28 1.97889 0.00041 0.00229 -0.00166 0.00093 1.97982 A29 1.92300 0.00013 -0.00086 -0.00161 -0.00255 1.92044 A30 1.94028 -0.00077 -0.00067 0.00137 0.00008 1.94037 A31 1.91679 0.00079 0.00048 -0.00060 0.00007 1.91686 A32 1.88369 -0.00025 0.00017 -0.00007 0.00011 1.88380 A33 1.89936 -0.00008 0.00032 0.00455 0.00484 1.90420 A34 1.88761 0.00013 -0.00064 -0.00042 -0.00106 1.88655 A35 1.91555 -0.00016 0.00012 -0.00183 -0.00170 1.91385 A36 1.98090 -0.00009 -0.00000 -0.00016 -0.00015 1.98075 A37 1.84859 0.00016 0.00015 -0.00162 -0.00147 1.84712 A38 1.93118 0.00004 0.00009 -0.00051 -0.00043 1.93075 A39 1.88472 0.00018 0.00012 0.00077 0.00089 1.88561 A40 1.89940 0.00010 0.00020 -0.00031 -0.00017 1.89924 A41 1.99159 -0.00016 -0.00013 -0.00008 -0.00019 1.99140 A42 1.82905 -0.00004 0.00024 -0.00033 -0.00009 1.82896 A43 1.87250 0.00010 -0.00000 0.00251 0.00249 1.87499 A44 1.94193 0.00031 -0.00007 -0.00048 -0.00052 1.94140 A45 1.93034 -0.00029 -0.00021 -0.00142 -0.00164 1.92871 A46 2.03056 -0.00613 -0.00715 -0.00247 -0.00961 2.02095 A47 2.01893 0.00037 -0.00118 0.00146 -0.00024 2.01869 A48 1.92527 0.00039 0.00047 0.00126 0.00086 1.92613 A49 1.92378 -0.00021 -0.00111 -0.00142 -0.00234 1.92144 A50 1.87306 -0.00022 -0.00001 -0.00180 -0.00151 1.87155 A51 1.93145 -0.00007 0.00071 0.00187 0.00291 1.93436 A52 1.88490 -0.00014 -0.00070 -0.00142 -0.00196 1.88295 A53 1.92413 0.00025 0.00067 0.00142 0.00192 1.92605 A54 1.88342 0.00010 0.00008 0.00030 0.00038 1.88379 A55 2.04853 -0.00128 0.00016 -0.00224 -0.00208 2.04644 A56 1.97322 -0.00067 -0.00027 -0.00451 -0.00475 1.96847 A57 1.88181 0.00278 -0.00003 0.00463 0.00454 1.88635 A58 1.93689 -0.00115 -0.00004 -0.00077 -0.00087 1.93602 A59 1.91531 -0.00087 0.00075 0.00067 0.00132 1.91663 A60 1.83025 0.00107 0.00041 -0.00087 -0.00042 1.82983 A61 1.92660 -0.00132 -0.00069 0.00071 0.00003 1.92663 A62 1.96473 0.00037 0.00054 0.00078 0.00088 1.96562 A63 1.93192 -0.00110 -0.00245 -0.00110 -0.00336 1.92856 A64 1.84358 0.00030 0.00054 0.00343 0.00406 1.84764 A65 1.99902 0.00073 0.00247 -0.00539 -0.00275 1.99627 A66 1.84828 -0.00023 -0.00088 0.00100 0.00021 1.84850 A67 1.86441 -0.00007 -0.00036 0.00229 0.00185 1.86625 A68 1.93240 0.00008 0.00139 0.00028 0.00110 1.93350 A69 1.89367 -0.00006 0.00064 -0.00210 -0.00106 1.89261 A70 1.87646 -0.00001 -0.00055 0.00150 0.00091 1.87737 A71 1.95414 0.00014 -0.00026 -0.00034 -0.00054 1.95360 A72 1.87528 -0.00018 -0.00131 0.00076 -0.00032 1.87496 A73 1.93055 0.00002 0.00009 0.00001 -0.00000 1.93055 A74 1.84785 -0.00003 0.00059 0.00014 0.00074 1.84859 A75 1.85738 -0.00013 -0.00027 0.00265 0.00239 1.85977 A76 1.92549 0.00030 -0.00040 0.00063 0.00023 1.92572 A77 1.92061 -0.00025 0.00020 -0.00064 -0.00046 1.92016 A78 1.92838 0.00001 -0.00071 -0.00101 -0.00179 1.92659 A79 1.89436 0.00010 0.00018 -0.00025 -0.00005 1.89431 A80 1.93582 -0.00004 0.00099 -0.00125 -0.00024 1.93558 A81 2.00399 -0.00002 0.00051 0.00385 0.00416 2.00815 A82 1.89343 0.00132 0.00146 -0.00066 0.00068 1.89411 A83 1.92468 -0.00037 -0.00041 -0.00050 -0.00088 1.92380 A84 1.86210 -0.00050 -0.00052 0.00028 -0.00021 1.86189 A85 1.95502 -0.00035 -0.00017 0.00022 0.00010 1.95512 A86 1.89823 -0.00047 -0.00070 -0.00122 -0.00192 1.89631 A87 1.92761 0.00037 0.00035 0.00184 0.00218 1.92979 A88 1.87857 -0.00065 -0.00026 0.00143 0.00092 1.87949 A89 1.93654 0.00029 -0.00044 -0.00010 -0.00027 1.93627 A90 1.95607 0.00007 0.00028 -0.00065 -0.00049 1.95558 A91 1.86655 -0.00003 -0.00046 -0.00165 -0.00206 1.86448 A92 1.91038 0.00033 0.00036 -0.00025 0.00020 1.91058 A93 1.91313 -0.00001 0.00050 0.00116 0.00162 1.91475 A94 1.89444 -0.00312 -0.00205 0.00347 0.00144 1.89587 A95 1.91770 0.00057 -0.00126 0.00273 0.00149 1.91919 A96 1.91516 0.00032 0.00267 -0.00793 -0.00527 1.90989 A97 1.95086 0.00106 -0.00029 0.00215 0.00189 1.95275 A98 1.90404 0.00138 0.00041 -0.00060 -0.00020 1.90384 A99 1.88152 -0.00016 0.00059 -0.00014 0.00045 1.88197 A100 1.84214 0.00010 -0.00006 0.00088 0.00082 1.84296 A101 1.91523 -0.00013 -0.00107 -0.00053 -0.00165 1.91359 A102 1.98867 -0.00043 -0.00095 0.00064 -0.00028 1.98839 A103 1.88987 0.00028 0.00097 -0.00039 0.00058 1.89044 A104 1.87419 0.00060 0.00056 0.00118 0.00174 1.87593 A105 1.90595 -0.00002 -0.00001 0.00076 0.00075 1.90670 A106 1.88865 -0.00029 0.00056 -0.00164 -0.00109 1.88756 A107 1.92497 -0.00002 -0.00020 -0.00042 -0.00064 1.92433 A108 1.95859 -0.00006 0.00026 0.00016 0.00044 1.95903 A109 1.89597 0.00001 -0.00020 0.00058 0.00038 1.89635 A110 1.95134 0.00006 0.00002 -0.00026 -0.00023 1.95111 A111 1.89721 0.00000 0.00014 -0.00004 0.00010 1.89731 A112 1.83188 0.00000 -0.00002 0.00003 0.00000 1.83188 A113 1.92726 -0.00064 0.00152 -0.00749 -0.00606 1.92120 A114 1.87246 0.00064 0.00155 0.00017 0.00178 1.87425 A115 1.92656 -0.00000 -0.00003 -0.00111 -0.00114 1.92542 A116 1.93005 -0.00038 -0.00236 0.00445 0.00213 1.93218 A117 1.89595 0.00056 -0.00126 0.00397 0.00271 1.89866 A118 1.91169 -0.00018 0.00064 -0.00002 0.00055 1.91224 A119 1.91300 -0.00008 -0.00067 0.00147 0.00078 1.91378 A120 1.91783 -0.00035 -0.00233 0.00378 0.00150 1.91933 A121 1.89984 0.00020 -0.00067 -0.00104 -0.00172 1.89812 A122 1.98789 0.00016 0.00249 -0.00168 0.00079 1.98868 A123 1.91520 -0.00013 0.00081 -0.00337 -0.00258 1.91262 A124 1.82698 0.00021 0.00038 0.00072 0.00105 1.82802 A125 1.84230 -0.00026 0.00023 -0.00160 -0.00137 1.84093 A126 1.90049 0.00001 0.00012 -0.00004 0.00008 1.90057 A127 1.94054 0.00061 0.00145 0.00321 0.00465 1.94519 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-0.00053 0.00023 0.01053 0.01074 -1.05353 D233 1.12625 0.00073 0.00266 0.01977 0.02245 1.14870 D234 -3.08550 0.00002 0.00221 0.01255 0.01477 -3.07073 D235 1.47719 0.00018 0.01138 0.04874 0.06010 1.53729 D236 -0.67662 0.00044 0.01220 0.04512 0.05735 -0.61928 D237 -2.76850 0.00036 0.00966 0.04972 0.05938 -2.70912 D238 -1.04401 -0.00007 0.00031 0.00114 0.00147 -1.04254 D239 1.08120 -0.00012 0.00031 0.00043 0.00074 1.08195 D240 -3.10659 -0.00004 0.00034 0.00116 0.00151 -3.10508 D241 3.02452 0.00077 0.00671 0.00313 0.00984 3.03436 D242 0.95361 0.00025 0.00646 0.00067 0.00713 0.96074 D243 -1.15829 0.00027 0.00476 0.00167 0.00642 -1.15186 D244 0.95454 -0.00005 -0.00163 -0.00116 -0.00280 0.95174 D245 -1.22275 -0.00001 -0.00174 -0.00060 -0.00233 -1.22508 D246 2.95509 -0.00006 -0.00168 -0.00095 -0.00263 2.95246 D247 3.07993 -0.00003 -0.00139 -0.00088 -0.00227 3.07766 D248 0.90264 0.00001 -0.00149 -0.00032 -0.00181 0.90083 D249 -1.20270 -0.00004 -0.00143 -0.00067 -0.00211 -1.20481 D250 -1.08361 0.00001 -0.00134 -0.00080 -0.00214 -1.08575 D251 3.02229 0.00005 -0.00145 -0.00024 -0.00168 3.02061 D252 0.91695 0.00000 -0.00139 -0.00059 -0.00198 0.91497 D253 2.88186 -0.00005 -0.00298 -0.00824 -0.01124 2.87063 D254 0.73643 -0.00008 -0.00333 -0.00847 -0.01179 0.72464 D255 -1.33296 -0.00009 -0.00330 -0.00842 -0.01171 -1.34467 D256 1.68166 0.00070 -0.02312 -0.02828 -0.05132 1.63033 D257 -0.46174 0.00012 -0.02585 -0.03043 -0.05636 -0.51810 D258 -2.54811 0.00032 -0.02603 -0.02922 -0.05525 -2.60336 D259 -3.09750 -0.00001 -0.00996 0.01419 0.00424 -3.09327 D260 -1.00593 0.00016 -0.01042 0.01313 0.00272 -1.00321 D261 1.10798 -0.00007 -0.01105 0.01408 0.00302 1.11099 D262 0.97161 0.00003 -0.00046 -0.00036 -0.00082 0.97080 D263 3.12615 -0.00002 -0.00033 -0.00041 -0.00075 3.12540 D264 -1.05868 -0.00002 -0.00043 -0.00068 -0.00111 -1.05979 Item Value Threshold Converged? Maximum Force 0.008904 0.002500 NO RMS Force 0.000789 0.001667 YES Maximum Displacement 0.158719 0.010000 NO RMS Displacement 0.027508 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092701 0.567707 1.618532 2 6 0 -0.619633 -0.806413 1.494897 3 8 0 0.784285 0.705830 0.367864 4 6 0 -0.836843 1.781521 1.888637 5 8 0 -1.867914 -0.903608 2.196760 6 6 0 0.175917 -1.962746 2.105227 7 6 0 1.695263 1.751805 0.217089 8 6 0 -2.085324 1.425526 2.691406 9 8 0 -0.098898 2.844595 2.499703 10 6 0 -2.744639 0.189923 2.071198 11 8 0 1.528155 -1.954189 1.662937 12 8 0 2.683430 1.236367 -0.677119 13 6 0 1.054781 3.054230 -0.343392 14 8 0 -2.929363 2.561763 2.718500 15 8 0 -3.075572 0.511312 0.741850 16 6 0 2.045343 -3.190094 1.263548 17 6 0 3.813768 2.092924 -0.917134 18 6 0 2.074288 3.831620 -1.180911 19 8 0 -0.099256 2.738793 -1.115230 20 6 0 -3.964080 -0.375424 0.055119 21 8 0 1.698164 -3.525622 -0.068681 22 6 0 3.572898 -3.135534 1.405202 23 6 0 3.491503 3.578976 -0.679256 24 6 0 5.039061 1.585233 -0.161728 25 8 0 1.734386 5.207936 -1.137437 26 6 0 -3.636625 -0.250460 -1.444079 27 6 0 -5.427049 0.022802 0.319335 28 6 0 2.185420 -2.616458 -1.073310 29 6 0 4.117205 -2.118784 0.403438 30 8 0 3.928667 -2.813327 2.732487 31 8 0 4.358620 4.419541 -1.446811 32 8 0 5.541469 0.434708 -0.831600 33 8 0 -4.574259 -1.032314 -2.211867 34 6 0 -2.237470 -0.723716 -1.811885 35 6 0 -6.365931 -0.773208 -0.591481 36 8 0 -5.783911 -0.111536 1.696215 37 6 0 3.735161 -2.540534 -1.016852 38 6 0 1.722944 -3.138677 -2.419590 39 8 0 5.541008 -1.942906 0.601360 40 6 0 -5.919325 -0.652898 -2.059347 41 8 0 -2.013098 -2.005001 -1.251460 42 8 0 -7.689469 -0.324839 -0.367546 43 8 0 4.284632 -1.731801 -2.029952 44 8 0 0.317115 -2.912686 -2.563721 45 8 0 -6.176610 0.666062 -2.486217 46 1 0 0.832401 0.530318 2.434660 47 1 0 -0.788131 -1.000311 0.434773 48 1 0 -1.169100 2.165670 0.923874 49 1 0 -0.322910 -2.899726 1.834141 50 1 0 0.161108 -1.866047 3.199747 51 1 0 2.158878 1.992180 1.188796 52 1 0 -1.796181 1.130244 3.717823 53 1 0 -0.065211 2.676621 3.455190 54 1 0 -3.639008 -0.103728 2.628497 55 1 0 0.780158 3.677093 0.516159 56 1 0 -3.831396 2.259510 2.911695 57 1 0 1.633880 -4.002574 1.874137 58 1 0 4.037531 2.001283 -1.986986 59 1 0 2.016681 3.450240 -2.213093 60 1 0 -0.507060 3.589634 -1.344371 61 1 0 -3.777714 -1.409711 0.367555 62 1 0 3.952279 -4.136443 1.133952 63 1 0 3.557752 3.850833 0.385237 64 1 0 4.772832 1.367859 0.881990 65 1 0 5.815825 2.366590 -0.156020 66 1 0 2.467761 5.672330 -1.576024 67 1 0 -3.726610 0.806057 -1.730075 68 1 0 -5.544817 1.087713 0.099776 69 1 0 1.776155 -1.611649 -0.908626 70 1 0 3.682782 -1.140424 0.624489 71 1 0 4.860919 -2.539924 2.692165 72 1 0 5.166033 4.584283 -0.938708 73 1 0 5.738955 -0.289104 -0.201466 74 1 0 -2.172946 -0.746713 -2.910959 75 1 0 -1.515048 0.020764 -1.448379 76 1 0 -6.267306 -1.845462 -0.336521 77 1 0 -5.947711 -1.052938 1.871489 78 1 0 4.120630 -3.559298 -1.192989 79 1 0 1.947601 -4.213816 -2.477458 80 1 0 2.281209 -2.609827 -3.200631 81 1 0 6.007906 -2.607038 0.066331 82 1 0 -6.473716 -1.375147 -2.679448 83 1 0 -1.152512 -2.336828 -1.576578 84 1 0 -8.244028 -0.638195 -1.098915 85 1 0 4.409833 -0.817631 -1.698367 86 1 0 0.028929 -3.289953 -3.407445 87 1 0 -5.875290 0.726722 -3.407659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0978516 0.0481042 0.0414836 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6946.0908049301 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.31996468 A.U. after 11 cycles Convg = 0.3458D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004989683 RMS 0.000880761 Step number 32 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.50D-01 RLast= 2.19D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00252 0.00274 0.00431 0.00486 Eigenvalues --- 0.00492 0.00513 0.00551 0.00663 0.00724 Eigenvalues --- 0.00776 0.00928 0.01040 0.01087 0.01187 Eigenvalues --- 0.01219 0.01285 0.01303 0.01319 0.01331 Eigenvalues --- 0.01336 0.01338 0.01344 0.01354 0.01375 Eigenvalues --- 0.01431 0.01435 0.01492 0.01635 0.01819 Eigenvalues --- 0.02198 0.02421 0.02576 0.02668 0.02873 Eigenvalues --- 0.02935 0.03056 0.03091 0.03250 0.03427 Eigenvalues --- 0.03504 0.03991 0.04044 0.04139 0.04309 Eigenvalues --- 0.04355 0.04423 0.04506 0.04572 0.04643 Eigenvalues --- 0.04656 0.04730 0.04801 0.04859 0.04885 Eigenvalues --- 0.04948 0.04976 0.04979 0.05087 0.05104 Eigenvalues --- 0.05138 0.05211 0.05292 0.05343 0.05504 Eigenvalues --- 0.05531 0.05613 0.05733 0.05745 0.05888 Eigenvalues --- 0.05918 0.05961 0.06038 0.06094 0.06159 Eigenvalues --- 0.06228 0.06352 0.06401 0.06435 0.06475 Eigenvalues --- 0.06541 0.06581 0.06668 0.06820 0.06877 Eigenvalues --- 0.06909 0.06984 0.07055 0.07187 0.07232 Eigenvalues --- 0.07282 0.07483 0.07685 0.07883 0.08043 Eigenvalues --- 0.08309 0.08554 0.08905 0.08990 0.09214 Eigenvalues --- 0.09554 0.09839 0.10353 0.10572 0.10722 Eigenvalues --- 0.10889 0.11056 0.11237 0.11335 0.11460 Eigenvalues --- 0.11551 0.12399 0.12665 0.13535 0.13739 Eigenvalues --- 0.13917 0.13947 0.14717 0.14956 0.15489 Eigenvalues --- 0.15757 0.15790 0.15985 0.15996 0.16001 Eigenvalues --- 0.16002 0.16003 0.16015 0.16035 0.16056 Eigenvalues --- 0.16130 0.16173 0.16258 0.16444 0.16590 Eigenvalues --- 0.16704 0.17000 0.17111 0.17470 0.17586 Eigenvalues --- 0.18044 0.18334 0.18414 0.18568 0.19003 Eigenvalues --- 0.19470 0.19541 0.19861 0.19989 0.20664 Eigenvalues --- 0.20884 0.21397 0.21773 0.22500 0.22817 Eigenvalues --- 0.23253 0.24474 0.24865 0.25231 0.25664 Eigenvalues --- 0.25858 0.26083 0.26118 0.26549 0.26823 Eigenvalues --- 0.26890 0.27005 0.27135 0.27201 0.27399 Eigenvalues --- 0.27487 0.27607 0.27868 0.28353 0.28421 Eigenvalues --- 0.29185 0.30559 0.32365 0.33761 0.34096 Eigenvalues --- 0.34179 0.34203 0.34281 0.34288 0.34290 Eigenvalues --- 0.34304 0.34311 0.34320 0.34364 0.34375 Eigenvalues --- 0.34392 0.34409 0.34417 0.34460 0.34480 Eigenvalues --- 0.34510 0.34521 0.34557 0.34594 0.34623 Eigenvalues --- 0.34630 0.34638 0.34717 0.34795 0.34869 Eigenvalues --- 0.35099 0.35475 0.36135 0.37439 0.37669 Eigenvalues --- 0.37794 0.38015 0.38299 0.38571 0.38805 Eigenvalues --- 0.38852 0.38982 0.39317 0.39960 0.40552 Eigenvalues --- 0.41117 0.41190 0.41333 0.41389 0.41424 Eigenvalues --- 0.41485 0.41524 0.41658 0.41811 0.42006 Eigenvalues --- 0.42301 0.42550 0.43153 0.45374 0.46009 Eigenvalues --- 0.50042 0.51052 0.51116 0.51200 0.51239 Eigenvalues --- 0.51337 0.51352 0.51355 0.51371 0.51391 Eigenvalues --- 0.51402 0.51478 0.51729 0.51957 0.56757 Eigenvalues --- 0.70930 1.01494 2.55704 6.45522 20.10310 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.61596 0.65526 -0.21214 -0.23605 0.12909 DIIS coeff's: -0.02313 -0.04815 0.15218 -0.03277 -0.03745 DIIS coeff's: 0.03292 0.02270 -0.00745 0.06972 -0.08070 Cosine: 0.555 > 0.000 Length: 1.516 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02989406 RMS(Int)= 0.00030053 Iteration 2 RMS(Cart)= 0.00053207 RMS(Int)= 0.00005981 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005981 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93420 0.00110 -0.00132 0.00060 -0.00073 2.93347 R2 2.71328 -0.00040 -0.00193 0.00302 0.00109 2.71437 R3 2.93386 0.00065 -0.00025 0.00096 0.00072 2.93458 R4 2.08266 -0.00018 0.00037 -0.00084 -0.00047 2.08219 R5 2.71244 0.00015 0.00006 0.00050 0.00055 2.71299 R6 2.89227 -0.00063 -0.00006 0.00073 0.00067 2.89295 R7 2.06132 -0.00006 -0.00014 -0.00041 -0.00055 2.06077 R8 2.63661 0.00056 -0.00109 0.00249 0.00140 2.63801 R9 2.88446 -0.00047 -0.00021 -0.00035 -0.00055 2.88392 R10 2.70442 0.00014 -0.00019 0.00030 0.00011 2.70452 R11 2.06035 -0.00011 0.00006 -0.00017 -0.00012 2.06024 R12 2.65923 -0.00039 0.00053 -0.00002 0.00050 2.65973 R13 2.68862 -0.00037 -0.00107 0.00186 0.00079 2.68942 R14 2.07031 -0.00006 0.00023 -0.00036 -0.00013 2.07018 R15 2.07659 0.00001 -0.00012 0.00027 0.00015 2.07674 R16 2.70023 -0.00062 -0.00057 0.00103 0.00057 2.70080 R17 2.94013 0.00064 0.00080 0.00164 0.00244 2.94257 R18 2.08465 0.00005 -0.00004 -0.00041 -0.00045 2.08420 R19 2.89447 -0.00117 0.00053 -0.00035 0.00019 2.89466 R20 2.67526 0.00015 -0.00009 0.00041 0.00033 2.67559 R21 2.09097 0.00004 0.00005 -0.00016 -0.00011 2.09086 R22 1.83440 0.00001 -0.00004 0.00021 0.00017 1.83457 R23 2.65906 0.00034 0.00004 0.00187 0.00191 2.66097 R24 2.06725 0.00003 0.00003 0.00007 0.00010 2.06735 R25 2.64187 0.00016 -0.00110 0.00120 0.00009 2.64197 R26 2.71816 0.00058 -0.00091 0.00038 -0.00053 2.71763 R27 2.89392 -0.00052 -0.00026 -0.00090 -0.00122 2.89270 R28 2.69048 -0.00004 -0.00023 0.00091 0.00068 2.69116 R29 2.07199 -0.00001 0.00033 -0.00084 -0.00050 2.07149 R30 1.83444 -0.00001 -0.00000 0.00009 0.00009 1.83453 R31 2.70392 0.00010 0.00060 0.00054 0.00114 2.70506 R32 2.67778 0.00058 0.00006 0.00187 0.00191 2.67969 R33 2.90088 -0.00004 -0.00027 0.00005 -0.00021 2.90067 R34 2.07203 -0.00005 0.00026 -0.00022 0.00003 2.07206 R35 2.90845 0.00004 0.00034 0.00022 0.00049 2.90894 R36 2.88437 0.00113 0.00068 -0.00161 -0.00093 2.88344 R37 2.07272 -0.00016 -0.00055 0.00059 0.00005 2.07277 R38 2.88081 -0.00068 -0.00028 -0.00027 -0.00051 2.88031 R39 2.68026 0.00006 0.00019 0.00006 0.00025 2.68051 R40 2.08228 -0.00000 -0.00007 -0.00003 -0.00009 2.08218 R41 1.83482 0.00007 0.00009 0.00030 0.00039 1.83521 R42 2.90947 0.00016 0.00070 0.00042 0.00113 2.91059 R43 2.90838 -0.00004 0.00014 0.00071 0.00086 2.90924 R44 2.07190 -0.00004 0.00033 -0.00009 0.00024 2.07214 R45 2.72099 -0.00051 0.00053 0.00053 0.00104 2.72204 R46 2.88676 0.00097 0.00013 -0.00142 -0.00128 2.88548 R47 2.66718 0.00014 0.00037 0.00006 0.00043 2.66760 R48 2.08669 -0.00002 0.00030 -0.00008 0.00022 2.08691 R49 2.70408 0.00000 0.00010 0.00007 0.00017 2.70425 R50 2.07994 0.00002 0.00015 -0.00013 0.00002 2.07996 R51 2.68903 -0.00133 -0.00000 -0.00166 -0.00167 2.68736 R52 2.07653 -0.00013 0.00021 0.00018 0.00039 2.07692 R53 2.08206 0.00020 0.00013 0.00042 0.00055 2.08261 R54 1.83786 0.00003 -0.00001 0.00021 0.00020 1.83806 R55 2.72537 -0.00007 -0.00021 -0.00010 -0.00031 2.72506 R56 2.87641 0.00011 0.00034 -0.00092 -0.00058 2.87583 R57 2.07536 0.00003 0.00001 0.00020 0.00022 2.07558 R58 2.89364 -0.00003 0.00004 0.00033 0.00037 2.89401 R59 2.69986 -0.00007 -0.00003 -0.00046 -0.00049 2.69937 R60 2.06674 0.00001 0.00000 0.00002 0.00002 2.06675 R61 2.93404 -0.00133 -0.00092 -0.00202 -0.00295 2.93109 R62 2.86533 -0.00022 -0.00002 -0.00068 -0.00070 2.86463 R63 2.07376 0.00004 -0.00024 0.00013 -0.00011 2.07365 R64 2.89138 0.00055 -0.00074 0.00163 0.00091 2.89229 R65 2.73673 -0.00072 -0.00084 -0.00083 -0.00167 2.73506 R66 2.06558 0.00026 0.00004 0.00003 0.00007 2.06564 R67 1.83748 0.00002 -0.00002 0.00016 0.00014 1.83762 R68 1.82945 0.00007 -0.00001 0.00030 0.00030 1.82975 R69 1.85152 0.00008 -0.00117 -0.00054 -0.00171 1.84980 R70 2.65668 0.00001 -0.00002 0.00025 0.00022 2.65690 R71 2.67656 0.00037 0.00054 0.00084 0.00139 2.67794 R72 2.08098 -0.00002 0.00003 -0.00042 -0.00038 2.08060 R73 2.07722 -0.00004 -0.00001 -0.00017 -0.00018 2.07704 R74 2.90831 -0.00009 -0.00020 -0.00002 -0.00023 2.90809 R75 2.67444 -0.00002 0.00007 0.00000 0.00007 2.67451 R76 2.09108 0.00000 -0.00006 -0.00011 -0.00017 2.09092 R77 1.83585 -0.00002 0.00006 0.00012 0.00018 1.83603 R78 2.66065 0.00136 0.00081 0.00155 0.00236 2.66301 R79 2.08512 -0.00007 0.00063 -0.00119 -0.00056 2.08457 R80 2.70449 0.00027 0.00202 0.00007 0.00209 2.70658 R81 2.07848 -0.00007 -0.00037 -0.00032 -0.00070 2.07778 R82 2.07127 0.00012 0.00001 0.00014 0.00016 2.07143 R83 1.83734 0.00031 0.00021 0.00010 0.00031 1.83764 R84 2.66449 0.00002 0.00007 0.00038 0.00045 2.66494 R85 2.08172 -0.00002 0.00004 -0.00017 -0.00013 2.08159 R86 1.84809 -0.00009 0.00036 -0.00050 -0.00014 1.84795 R87 1.83277 -0.00001 0.00003 0.00016 0.00018 1.83295 R88 1.85283 -0.00004 -0.00077 -0.00123 -0.00199 1.85083 R89 1.82948 0.00016 0.00047 0.00045 0.00092 1.83039 R90 1.83559 0.00001 -0.00000 0.00021 0.00020 1.83580 A1 1.80982 0.00079 -0.00033 -0.00079 -0.00111 1.80871 A2 2.01649 -0.00083 -0.00061 -0.00293 -0.00357 2.01292 A3 1.91437 0.00060 0.00087 0.00195 0.00282 1.91719 A4 1.94413 0.00142 -0.00203 0.00128 -0.00077 1.94336 A5 1.90183 -0.00192 0.00136 -0.00055 0.00082 1.90265 A6 1.87501 -0.00014 0.00085 0.00108 0.00195 1.87695 A7 2.00420 -0.00053 -0.00133 0.00185 0.00043 2.00464 A8 1.98057 0.00044 0.00135 0.00293 0.00428 1.98485 A9 1.88133 0.00120 -0.00050 -0.00123 -0.00170 1.87963 A10 1.77817 0.00109 0.00145 -0.00144 0.00001 1.77818 A11 1.90588 -0.00060 0.00042 -0.00122 -0.00077 1.90511 A12 1.91086 -0.00179 -0.00135 -0.00107 -0.00242 1.90844 A13 2.07230 -0.00339 -0.00389 0.00523 0.00134 2.07363 A14 1.98108 0.00067 -0.00128 0.00176 0.00048 1.98156 A15 1.92444 -0.00013 -0.00058 0.00171 0.00112 1.92556 A16 1.87966 -0.00018 -0.00003 -0.00101 -0.00104 1.87862 A17 1.95028 -0.00062 0.00187 -0.00224 -0.00036 1.94993 A18 1.87370 0.00011 0.00172 -0.00127 0.00043 1.87413 A19 1.84755 0.00012 -0.00174 0.00094 -0.00079 1.84676 A20 2.03261 0.00063 -0.00064 0.00060 -0.00008 2.03253 A21 1.94498 -0.00431 0.00088 0.00138 0.00223 1.94722 A22 1.88685 0.00068 0.00077 -0.00228 -0.00155 1.88529 A23 1.90043 0.00139 -0.00159 0.00095 -0.00061 1.89983 A24 1.94010 -0.00064 0.00128 -0.00276 -0.00155 1.93855 A25 1.89855 0.00331 -0.00127 0.00255 0.00130 1.89985 A26 1.89187 -0.00032 -0.00006 0.00017 0.00013 1.89199 A27 1.82217 0.00081 0.00039 -0.00226 -0.00175 1.82041 A28 1.97982 -0.00153 -0.00207 -0.00149 -0.00339 1.97643 A29 1.92044 0.00017 -0.00022 0.00247 0.00220 1.92265 A30 1.94037 0.00113 0.00201 -0.00089 0.00078 1.94114 A31 1.91686 -0.00176 -0.00026 0.00011 -0.00004 1.91682 A32 1.88380 0.00108 0.00017 0.00200 0.00216 1.88596 A33 1.90420 0.00004 -0.00080 0.00104 0.00021 1.90442 A34 1.88655 0.00020 0.00008 0.00047 0.00056 1.88710 A35 1.91385 -0.00021 0.00046 -0.00108 -0.00060 1.91325 A36 1.98075 -0.00007 0.00024 -0.00005 0.00019 1.98094 A37 1.84712 -0.00001 -0.00002 -0.00047 -0.00048 1.84664 A38 1.93075 0.00004 0.00005 0.00003 0.00007 1.93082 A39 1.88561 -0.00004 -0.00029 0.00045 0.00016 1.88577 A40 1.89924 -0.00006 -0.00030 -0.00096 -0.00128 1.89796 A41 1.99140 0.00009 -0.00068 0.00103 0.00036 1.99176 A42 1.82896 0.00009 0.00023 0.00136 0.00159 1.83055 A43 1.87499 -0.00003 -0.00003 -0.00037 -0.00042 1.87457 A44 1.94140 -0.00008 0.00056 -0.00083 -0.00025 1.94116 A45 1.92871 -0.00001 0.00027 -0.00027 -0.00000 1.92870 A46 2.02095 -0.00488 -0.00037 -0.00099 -0.00136 2.01958 A47 2.01869 -0.00128 0.00113 0.00165 0.00235 2.02104 A48 1.92613 0.00004 0.00041 0.00199 0.00192 1.92806 A49 1.92144 -0.00015 0.00053 -0.00070 -0.00007 1.92137 A50 1.87155 0.00035 -0.00009 -0.00006 0.00003 1.87158 A51 1.93436 -0.00022 -0.00065 -0.00112 -0.00156 1.93280 A52 1.88295 -0.00007 0.00128 -0.00122 0.00016 1.88310 A53 1.92605 0.00007 -0.00147 0.00116 -0.00041 1.92564 A54 1.88379 0.00004 -0.00027 0.00017 -0.00010 1.88370 A55 2.04644 -0.00003 0.00041 -0.00008 0.00033 2.04677 A56 1.96847 -0.00051 0.00049 -0.00197 -0.00147 1.96701 A57 1.88635 0.00117 0.00112 0.00285 0.00394 1.89029 A58 1.93602 -0.00054 -0.00010 0.00104 0.00089 1.93691 A59 1.91663 -0.00044 -0.00150 0.00152 0.00002 1.91665 A60 1.82983 -0.00051 0.00035 -0.00219 -0.00185 1.82799 A61 1.92663 0.00081 -0.00036 -0.00142 -0.00181 1.92482 A62 1.96562 0.00034 0.00027 0.00027 0.00022 1.96584 A63 1.92856 0.00296 0.00205 0.00273 0.00494 1.93350 A64 1.84764 -0.00123 -0.00180 0.00023 -0.00150 1.84613 A65 1.99627 -0.00407 -0.00135 -0.00635 -0.00753 1.98874 A66 1.84850 0.00097 0.00081 0.00149 0.00236 1.85086 A67 1.86625 0.00118 -0.00019 0.00220 0.00192 1.86817 A68 1.93350 -0.00064 -0.00066 -0.00104 -0.00203 1.93147 A69 1.89261 0.00040 -0.00023 -0.00004 -0.00003 1.89258 A70 1.87737 0.00006 -0.00010 0.00173 0.00158 1.87895 A71 1.95360 -0.00015 0.00026 -0.00027 0.00000 1.95360 A72 1.87496 0.00045 0.00064 0.00015 0.00093 1.87589 A73 1.93055 -0.00013 0.00010 -0.00045 -0.00040 1.93014 A74 1.84859 -0.00009 -0.00008 -0.00040 -0.00048 1.84811 A75 1.85977 -0.00005 0.00036 0.00067 0.00102 1.86080 A76 1.92572 -0.00002 -0.00046 0.00039 -0.00007 1.92565 A77 1.92016 0.00003 0.00001 -0.00003 -0.00001 1.92014 A78 1.92659 -0.00002 0.00103 -0.00096 0.00009 1.92668 A79 1.89431 0.00015 -0.00010 0.00015 0.00005 1.89436 A80 1.93558 -0.00008 -0.00079 -0.00020 -0.00100 1.93458 A81 2.00815 0.00084 -0.00101 0.00022 -0.00075 2.00740 A82 1.89411 -0.00056 0.00355 -0.00055 0.00302 1.89713 A83 1.92380 0.00030 0.00138 -0.00164 -0.00026 1.92355 A84 1.86189 -0.00005 -0.00275 0.00158 -0.00118 1.86071 A85 1.95512 0.00053 -0.00029 -0.00017 -0.00041 1.95471 A86 1.89631 -0.00018 -0.00105 -0.00026 -0.00133 1.89498 A87 1.92979 -0.00007 -0.00097 0.00113 0.00017 1.92995 A88 1.87949 0.00100 0.00070 -0.00016 0.00033 1.87982 A89 1.93627 -0.00011 0.00079 0.00019 0.00118 1.93745 A90 1.95558 -0.00041 -0.00046 -0.00030 -0.00083 1.95475 A91 1.86448 -0.00020 0.00016 -0.00025 -0.00004 1.86444 A92 1.91058 -0.00046 -0.00032 -0.00049 -0.00074 1.90984 A93 1.91475 0.00019 -0.00082 0.00097 0.00011 1.91486 A94 1.89587 0.00402 0.00113 0.00108 0.00223 1.89811 A95 1.91919 -0.00042 -0.00071 0.00188 0.00119 1.92038 A96 1.90989 -0.00139 0.00092 -0.00539 -0.00449 1.90540 A97 1.95275 -0.00170 -0.00170 0.00117 -0.00050 1.95225 A98 1.90384 -0.00092 0.00073 0.00062 0.00135 1.90519 A99 1.88197 0.00033 -0.00037 0.00043 0.00005 1.88202 A100 1.84296 -0.00004 -0.00011 0.00032 0.00021 1.84317 A101 1.91359 -0.00003 0.00073 -0.00042 0.00033 1.91391 A102 1.98839 0.00068 0.00157 0.00106 0.00263 1.99102 A103 1.89044 -0.00027 -0.00065 -0.00025 -0.00090 1.88955 A104 1.87593 -0.00026 -0.00025 -0.00011 -0.00037 1.87555 A105 1.90670 0.00012 -0.00028 0.00092 0.00063 1.90733 A106 1.88756 -0.00025 -0.00119 -0.00118 -0.00237 1.88519 A107 1.92433 0.00002 0.00029 0.00066 0.00097 1.92530 A108 1.95903 -0.00010 0.00004 -0.00008 -0.00004 1.95898 A109 1.89635 0.00002 0.00046 -0.00063 -0.00018 1.89617 A110 1.95111 0.00006 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-0.01069 -0.00995 1.10992 D215 -1.09573 -0.00013 0.00592 -0.01032 -0.00443 -1.10016 D216 -3.13379 0.00010 0.00171 -0.00831 -0.00662 -3.14042 D217 1.27466 0.00004 0.00725 -0.00279 0.00448 1.27915 D218 -0.83392 0.00002 0.00675 -0.00305 0.00370 -0.83022 D219 -2.90285 -0.00004 0.00478 -0.00325 0.00155 -2.90130 D220 -2.91077 -0.00009 0.00887 -0.00934 -0.00047 -2.91125 D221 1.26383 -0.00011 0.00837 -0.00960 -0.00125 1.26257 D222 -0.80510 -0.00017 0.00641 -0.00981 -0.00341 -0.80851 D223 -0.81676 0.00014 0.00767 -0.00143 0.00623 -0.81053 D224 -2.92534 0.00012 0.00717 -0.00170 0.00545 -2.91989 D225 1.28891 0.00005 0.00520 -0.00190 0.00330 1.29221 D226 1.02868 0.00025 -0.00800 0.00456 -0.00346 1.02522 D227 -3.05228 0.00015 -0.01471 0.01384 -0.00088 -3.05316 D228 -0.98852 0.00012 -0.01139 0.00734 -0.00407 -0.99259 D229 -3.09493 0.00035 -0.01056 0.00688 -0.00369 -3.09862 D230 -0.89271 0.00026 -0.01727 0.01616 -0.00111 -0.89382 D231 1.17105 0.00022 -0.01395 0.00966 -0.00430 1.16675 D232 -1.05353 0.00009 -0.01198 0.00527 -0.00671 -1.06024 D233 1.14870 -0.00000 -0.01868 0.01455 -0.00413 1.14456 D234 -3.07073 -0.00004 -0.01536 0.00805 -0.00732 -3.07805 D235 1.53729 -0.00003 -0.03816 0.04441 0.00628 1.54357 D236 -0.61928 -0.00003 -0.03729 0.04211 0.00480 -0.61448 D237 -2.70912 0.00029 -0.03485 0.04514 0.01029 -2.69882 D238 -1.04254 0.00010 -0.00070 0.00049 -0.00021 -1.04275 D239 1.08195 0.00006 -0.00052 0.00059 0.00006 1.08201 D240 -3.10508 0.00001 -0.00064 0.00039 -0.00025 -3.10533 D241 3.03436 0.00001 0.00560 0.00643 0.01203 3.04639 D242 0.96074 0.00003 0.00463 0.00685 0.01149 0.97223 D243 -1.15186 0.00033 0.00654 0.00751 0.01405 -1.13782 D244 0.95174 -0.00005 0.00133 -0.00126 0.00007 0.95182 D245 -1.22508 -0.00001 0.00129 -0.00104 0.00025 -1.22483 D246 2.95246 0.00001 0.00127 -0.00084 0.00043 2.95290 D247 3.07766 -0.00005 0.00104 -0.00053 0.00051 3.07817 D248 0.90083 -0.00002 0.00100 -0.00031 0.00069 0.90152 D249 -1.20481 0.00001 0.00098 -0.00011 0.00087 -1.20394 D250 -1.08575 -0.00004 0.00084 -0.00068 0.00016 -1.08559 D251 3.02061 -0.00000 0.00080 -0.00046 0.00034 3.02095 D252 0.91497 0.00002 0.00078 -0.00026 0.00052 0.91549 D253 2.87063 -0.00008 0.00664 -0.01062 -0.00399 2.86664 D254 0.72464 -0.00005 0.00679 -0.01087 -0.00408 0.72056 D255 -1.34467 -0.00009 0.00689 -0.01104 -0.00415 -1.34883 D256 1.63033 -0.00016 0.04154 -0.02763 0.01385 1.64419 D257 -0.51810 -0.00022 0.04452 -0.03051 0.01406 -0.50404 D258 -2.60336 -0.00020 0.04446 -0.02916 0.01531 -2.58805 D259 -3.09327 -0.00005 -0.00178 0.00652 0.00473 -3.08854 D260 -1.00321 0.00009 -0.00096 0.00786 0.00691 -0.99630 D261 1.11099 0.00010 -0.00108 0.00681 0.00574 1.11673 D262 0.97080 -0.00003 -0.00057 0.00044 -0.00013 0.97066 D263 3.12540 0.00001 -0.00063 0.00014 -0.00049 3.12492 D264 -1.05979 0.00003 -0.00053 0.00014 -0.00039 -1.06019 Item Value Threshold Converged? Maximum Force 0.004990 0.002500 NO RMS Force 0.000881 0.001667 YES Maximum Displacement 0.197370 0.010000 NO RMS Displacement 0.029944 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086577 0.548081 1.628083 2 6 0 -0.630136 -0.821239 1.483194 3 8 0 0.776954 0.702756 0.378023 4 6 0 -0.843938 1.758147 1.913431 5 8 0 -1.875325 -0.928396 2.189682 6 6 0 0.162863 -1.995780 2.062162 7 6 0 1.686737 1.752155 0.237309 8 6 0 -2.089290 1.393181 2.716479 9 8 0 -0.106497 2.817406 2.531817 10 6 0 -2.753074 0.166653 2.082918 11 8 0 1.519902 -1.972500 1.633980 12 8 0 2.686659 1.236724 -0.644230 13 6 0 1.044377 3.049532 -0.336162 14 8 0 -2.931912 2.530039 2.763390 15 8 0 -3.090082 0.507006 0.758756 16 6 0 2.046446 -3.199641 1.219891 17 6 0 3.811695 2.099013 -0.886941 18 6 0 2.060172 3.820824 -1.182601 19 8 0 -0.109886 2.725342 -1.104698 20 6 0 -3.969824 -0.378183 0.057639 21 8 0 1.717585 -3.510765 -0.123931 22 6 0 3.571786 -3.149847 1.384164 23 6 0 3.476270 3.585657 -0.670229 24 6 0 5.036829 1.621339 -0.112926 25 8 0 1.710402 5.195321 -1.161172 26 6 0 -3.639306 -0.232947 -1.439673 27 6 0 -5.437099 0.005116 0.322700 28 6 0 2.214938 -2.579624 -1.103973 29 6 0 4.136939 -2.127858 0.400467 30 8 0 3.908633 -2.840597 2.719684 31 8 0 4.340864 4.424530 -1.442635 32 8 0 5.553585 0.458238 -0.747356 33 8 0 -4.570724 -1.009825 -2.219670 34 6 0 -2.237092 -0.691401 -1.813254 35 6 0 -6.368237 -0.785194 -0.601264 36 8 0 -5.797176 -0.151392 1.696127 37 6 0 3.763151 -2.520599 -1.030816 38 6 0 1.753155 -3.064231 -2.464068 39 8 0 5.561767 -1.977634 0.605553 40 6 0 -5.918953 -0.641784 -2.066109 41 8 0 -2.010416 -1.991072 -1.295891 42 8 0 -7.695745 -0.349688 -0.375213 43 8 0 4.338272 -1.695088 -2.017543 44 8 0 0.349502 -2.817789 -2.606873 45 8 0 -6.183991 0.681136 -2.476439 46 1 0 0.826461 0.498669 2.443067 47 1 0 -0.805686 -0.992677 0.420649 48 1 0 -1.179136 2.150743 0.953165 49 1 0 -0.331610 -2.923375 1.753675 50 1 0 0.135547 -1.936307 3.159173 51 1 0 2.138586 1.996910 1.213186 52 1 0 -1.795569 1.083311 3.737219 53 1 0 -0.061894 2.636486 3.484582 54 1 0 -3.645320 -0.133023 2.640518 55 1 0 0.769019 3.680160 0.517131 56 1 0 -3.834124 2.225691 2.952661 57 1 0 1.627547 -4.024975 1.807795 58 1 0 4.044015 1.992992 -1.953662 59 1 0 2.009524 3.424069 -2.209286 60 1 0 -0.515951 3.574025 -1.345497 61 1 0 -3.776973 -1.414911 0.358276 62 1 0 3.951689 -4.149783 1.109603 63 1 0 3.533528 3.870746 0.391331 64 1 0 4.768738 1.430486 0.935705 65 1 0 5.804429 2.412009 -0.126488 66 1 0 2.443782 5.658837 -1.600911 67 1 0 -3.733910 0.826941 -1.711816 68 1 0 -5.562335 1.071996 0.117234 69 1 0 1.810261 -1.577138 -0.915845 70 1 0 3.715309 -1.145816 0.629974 71 1 0 4.845904 -2.582497 2.696917 72 1 0 5.146059 4.597743 -0.933532 73 1 0 5.796868 -0.225983 -0.090965 74 1 0 -2.165256 -0.678160 -2.911832 75 1 0 -1.518369 0.041968 -1.421242 76 1 0 -6.262690 -1.859904 -0.360182 77 1 0 -5.955388 -1.096369 1.857262 78 1 0 4.138861 -3.539468 -1.224689 79 1 0 1.965602 -4.139643 -2.549452 80 1 0 2.318307 -2.521667 -3.230735 81 1 0 6.016423 -2.638913 0.056339 82 1 0 -6.466973 -1.359100 -2.697380 83 1 0 -1.141435 -2.301811 -1.619285 84 1 0 -8.244960 -0.654352 -1.114375 85 1 0 4.480883 -0.796055 -1.656070 86 1 0 0.061583 -3.176056 -3.459480 87 1 0 -5.880238 0.755965 -3.396153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0981033 0.0479514 0.0414783 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6944.2213613885 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32019012 A.U. after 11 cycles Convg = 0.3532D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005381569 RMS 0.000495255 Step number 33 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.00D-01 RLast= 1.79D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00222 0.00256 0.00299 0.00435 0.00481 Eigenvalues --- 0.00491 0.00512 0.00543 0.00656 0.00712 Eigenvalues --- 0.00803 0.00930 0.01040 0.01067 0.01188 Eigenvalues --- 0.01207 0.01292 0.01300 0.01307 0.01331 Eigenvalues --- 0.01331 0.01337 0.01340 0.01351 0.01357 Eigenvalues --- 0.01409 0.01456 0.01493 0.01605 0.01812 Eigenvalues --- 0.02153 0.02426 0.02628 0.02664 0.02876 Eigenvalues --- 0.02953 0.03060 0.03087 0.03250 0.03430 Eigenvalues --- 0.03512 0.03986 0.04065 0.04195 0.04299 Eigenvalues --- 0.04356 0.04454 0.04508 0.04605 0.04644 Eigenvalues --- 0.04648 0.04732 0.04802 0.04856 0.04884 Eigenvalues --- 0.04942 0.04973 0.05009 0.05092 0.05115 Eigenvalues --- 0.05170 0.05215 0.05284 0.05346 0.05501 Eigenvalues --- 0.05536 0.05611 0.05739 0.05801 0.05893 Eigenvalues --- 0.05900 0.05965 0.06030 0.06089 0.06178 Eigenvalues --- 0.06216 0.06338 0.06379 0.06434 0.06499 Eigenvalues --- 0.06539 0.06582 0.06666 0.06841 0.06886 Eigenvalues --- 0.06907 0.06986 0.07155 0.07170 0.07242 Eigenvalues --- 0.07294 0.07459 0.07700 0.07894 0.08041 Eigenvalues --- 0.08291 0.08566 0.08888 0.08994 0.09233 Eigenvalues --- 0.09785 0.09849 0.10367 0.10584 0.10724 Eigenvalues --- 0.10917 0.11066 0.11250 0.11333 0.11536 Eigenvalues --- 0.11668 0.12286 0.12687 0.13724 0.13792 Eigenvalues --- 0.13924 0.13963 0.14684 0.15196 0.15477 Eigenvalues --- 0.15756 0.15790 0.15985 0.15996 0.16001 Eigenvalues --- 0.16002 0.16004 0.16010 0.16037 0.16118 Eigenvalues --- 0.16155 0.16195 0.16295 0.16447 0.16616 Eigenvalues --- 0.16674 0.17035 0.17109 0.17426 0.17665 Eigenvalues --- 0.18055 0.18319 0.18438 0.18707 0.18984 Eigenvalues --- 0.19448 0.19532 0.19789 0.19978 0.20672 Eigenvalues --- 0.20872 0.21303 0.21638 0.22419 0.22718 Eigenvalues --- 0.23496 0.24496 0.25218 0.25398 0.25586 Eigenvalues --- 0.25828 0.26086 0.26275 0.26568 0.26827 Eigenvalues --- 0.26931 0.27005 0.27133 0.27262 0.27437 Eigenvalues --- 0.27564 0.27736 0.27965 0.28270 0.28511 Eigenvalues --- 0.28856 0.31289 0.32370 0.33818 0.34168 Eigenvalues --- 0.34186 0.34203 0.34286 0.34287 0.34292 Eigenvalues --- 0.34304 0.34317 0.34323 0.34369 0.34375 Eigenvalues --- 0.34394 0.34410 0.34419 0.34464 0.34497 Eigenvalues --- 0.34511 0.34550 0.34579 0.34595 0.34620 Eigenvalues --- 0.34629 0.34696 0.34733 0.34805 0.34874 Eigenvalues --- 0.35139 0.35519 0.36864 0.37384 0.37784 Eigenvalues --- 0.37850 0.38230 0.38307 0.38714 0.38780 Eigenvalues --- 0.38872 0.38993 0.39411 0.40282 0.40699 Eigenvalues --- 0.41111 0.41173 0.41321 0.41389 0.41420 Eigenvalues --- 0.41455 0.41498 0.41662 0.41706 0.41873 Eigenvalues --- 0.42205 0.42479 0.44167 0.45186 0.45584 Eigenvalues --- 0.50018 0.51082 0.51152 0.51223 0.51241 Eigenvalues --- 0.51338 0.51352 0.51358 0.51371 0.51393 Eigenvalues --- 0.51422 0.51485 0.51738 0.52814 0.56391 Eigenvalues --- 0.71066 1.01170 2.57515 6.67623 20.00358 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.67173 0.34511 0.14150 -0.13261 0.01086 DIIS coeff's: 0.06284 -0.03659 -0.10662 0.07966 0.06785 DIIS coeff's: -0.11831 0.02673 0.02235 -0.02794 0.02041 DIIS coeff's: -0.02698 Cosine: 0.382 > 0.000 Length: 2.015 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01948090 RMS(Int)= 0.00010232 Iteration 2 RMS(Cart)= 0.00014534 RMS(Int)= 0.00004370 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004370 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93347 -0.00106 -0.00030 -0.00093 -0.00124 2.93223 R2 2.71437 -0.00103 -0.00079 -0.00017 -0.00095 2.71341 R3 2.93458 -0.00017 -0.00048 -0.00041 -0.00089 2.93369 R4 2.08219 -0.00010 0.00023 -0.00032 -0.00009 2.08210 R5 2.71299 -0.00040 -0.00032 0.00019 -0.00014 2.71285 R6 2.89295 -0.00068 -0.00047 0.00041 -0.00007 2.89288 R7 2.06077 0.00002 -0.00007 0.00005 -0.00002 2.06075 R8 2.63801 -0.00132 -0.00064 -0.00080 -0.00144 2.63657 R9 2.88392 0.00021 0.00045 -0.00056 -0.00010 2.88381 R10 2.70452 0.00003 0.00011 -0.00037 -0.00025 2.70427 R11 2.06024 0.00001 0.00001 0.00008 0.00009 2.06032 R12 2.65973 -0.00025 -0.00037 -0.00043 -0.00080 2.65893 R13 2.68942 -0.00054 0.00002 -0.00014 -0.00012 2.68930 R14 2.07018 -0.00004 0.00009 -0.00018 -0.00009 2.07009 R15 2.07674 -0.00003 -0.00015 0.00008 -0.00007 2.07667 R16 2.70080 -0.00084 -0.00060 -0.00037 -0.00089 2.69992 R17 2.94257 -0.00006 -0.00121 0.00084 -0.00037 2.94220 R18 2.08420 -0.00008 0.00010 -0.00003 0.00007 2.08426 R19 2.89466 0.00008 -0.00003 -0.00061 -0.00062 2.89404 R20 2.67559 0.00002 0.00000 0.00004 0.00005 2.67563 R21 2.09086 0.00007 0.00006 0.00012 0.00018 2.09104 R22 1.83457 -0.00006 -0.00013 0.00003 -0.00010 1.83448 R23 2.66097 -0.00035 -0.00077 0.00065 -0.00012 2.66086 R24 2.06735 0.00008 -0.00000 0.00007 0.00007 2.06742 R25 2.64197 -0.00061 0.00008 -0.00037 -0.00029 2.64168 R26 2.71763 -0.00112 0.00006 -0.00059 -0.00054 2.71709 R27 2.89270 0.00011 0.00049 -0.00068 -0.00022 2.89247 R28 2.69116 -0.00038 -0.00029 -0.00018 -0.00047 2.69069 R29 2.07149 0.00040 0.00037 0.00024 0.00061 2.07210 R30 1.83453 -0.00010 -0.00010 -0.00009 -0.00019 1.83434 R31 2.70506 -0.00053 -0.00073 0.00012 -0.00060 2.70446 R32 2.67969 -0.00000 -0.00047 0.00063 0.00014 2.67983 R33 2.90067 0.00018 0.00044 -0.00057 -0.00014 2.90053 R34 2.07206 -0.00003 0.00005 -0.00005 -0.00000 2.07206 R35 2.90894 0.00018 -0.00037 0.00048 0.00005 2.90899 R36 2.88344 0.00050 -0.00027 0.00039 0.00013 2.88357 R37 2.07277 -0.00013 0.00010 -0.00024 -0.00014 2.07263 R38 2.88031 -0.00004 0.00015 -0.00048 -0.00031 2.88000 R39 2.68051 -0.00003 -0.00008 0.00002 -0.00006 2.68044 R40 2.08218 -0.00003 0.00003 0.00001 0.00005 2.08223 R41 1.83521 -0.00008 -0.00026 0.00005 -0.00021 1.83501 R42 2.91059 -0.00012 -0.00067 0.00026 -0.00042 2.91017 R43 2.90924 -0.00042 -0.00055 0.00004 -0.00052 2.90872 R44 2.07214 -0.00004 -0.00001 -0.00007 -0.00008 2.07206 R45 2.72204 -0.00001 -0.00049 0.00077 0.00027 2.72231 R46 2.88548 0.00075 0.00088 -0.00157 -0.00068 2.88480 R47 2.66760 0.00023 -0.00024 0.00052 0.00028 2.66789 R48 2.08691 -0.00008 -0.00007 -0.00007 -0.00014 2.08678 R49 2.70425 -0.00007 0.00011 -0.00013 -0.00001 2.70424 R50 2.07996 0.00006 0.00000 0.00011 0.00012 2.08007 R51 2.68736 0.00034 0.00050 -0.00063 -0.00013 2.68723 R52 2.07692 -0.00023 -0.00004 -0.00031 -0.00035 2.07657 R53 2.08261 0.00017 -0.00030 0.00062 0.00033 2.08293 R54 1.83806 -0.00008 -0.00018 0.00000 -0.00018 1.83788 R55 2.72506 -0.00017 0.00011 -0.00049 -0.00038 2.72468 R56 2.87583 -0.00017 0.00019 -0.00088 -0.00070 2.87513 R57 2.07558 0.00004 -0.00008 0.00022 0.00014 2.07572 R58 2.89401 -0.00018 -0.00022 -0.00026 -0.00048 2.89353 R59 2.69937 0.00004 0.00023 -0.00023 0.00001 2.69938 R60 2.06675 0.00001 0.00001 0.00006 0.00007 2.06683 R61 2.93109 -0.00079 0.00132 -0.00236 -0.00104 2.93005 R62 2.86463 -0.00012 0.00069 -0.00113 -0.00044 2.86419 R63 2.07365 -0.00003 0.00011 0.00011 0.00023 2.07388 R64 2.89229 0.00049 -0.00072 0.00099 0.00028 2.89257 R65 2.73506 -0.00022 0.00088 -0.00035 0.00052 2.73558 R66 2.06564 0.00026 0.00013 0.00023 0.00036 2.06601 R67 1.83762 -0.00004 -0.00013 -0.00002 -0.00014 1.83747 R68 1.82975 -0.00005 -0.00018 0.00006 -0.00012 1.82963 R69 1.84980 -0.00044 0.00101 -0.00072 0.00029 1.85010 R70 2.65690 -0.00015 -0.00013 -0.00042 -0.00054 2.65636 R71 2.67794 -0.00003 -0.00013 0.00013 -0.00001 2.67794 R72 2.08060 0.00015 0.00006 0.00013 0.00019 2.08079 R73 2.07704 -0.00011 0.00009 -0.00010 -0.00001 2.07702 R74 2.90809 -0.00013 0.00019 -0.00035 -0.00015 2.90794 R75 2.67451 -0.00001 0.00007 -0.00007 -0.00000 2.67450 R76 2.09092 0.00004 0.00010 0.00007 0.00017 2.09108 R77 1.83603 -0.00013 -0.00014 -0.00010 -0.00023 1.83579 R78 2.66301 0.00055 -0.00099 0.00137 0.00038 2.66339 R79 2.08457 0.00018 -0.00003 0.00002 -0.00001 2.08456 R80 2.70658 0.00000 -0.00056 0.00024 -0.00032 2.70626 R81 2.07778 0.00010 0.00031 -0.00010 0.00021 2.07799 R82 2.07143 0.00012 -0.00002 0.00029 0.00027 2.07170 R83 1.83764 -0.00020 -0.00016 -0.00011 -0.00028 1.83737 R84 2.66494 -0.00012 -0.00019 0.00003 -0.00016 2.66478 R85 2.08159 0.00000 0.00010 -0.00004 0.00006 2.08165 R86 1.84795 0.00004 -0.00014 -0.00006 -0.00020 1.84774 R87 1.83295 -0.00011 -0.00015 -0.00006 -0.00021 1.83275 R88 1.85083 0.00100 0.00056 0.00077 0.00133 1.85216 R89 1.83039 -0.00020 -0.00024 -0.00006 -0.00029 1.83010 R90 1.83580 -0.00010 -0.00013 -0.00002 -0.00015 1.83565 A1 1.80871 -0.00078 -0.00044 0.00028 -0.00016 1.80854 A2 2.01292 0.00045 0.00090 -0.00059 0.00028 2.01319 A3 1.91719 -0.00045 -0.00056 0.00112 0.00056 1.91775 A4 1.94336 0.00100 0.00063 -0.00280 -0.00215 1.94121 A5 1.90265 -0.00069 -0.00067 0.00062 -0.00006 1.90259 A6 1.87695 0.00036 0.00005 0.00138 0.00144 1.87840 A7 2.00464 -0.00004 -0.00026 -0.00046 -0.00078 2.00386 A8 1.98485 -0.00236 -0.00102 0.00183 0.00082 1.98567 A9 1.87963 0.00084 -0.00026 -0.00013 -0.00039 1.87924 A10 1.77818 0.00198 0.00102 -0.00157 -0.00052 1.77766 A11 1.90511 -0.00037 0.00026 -0.00008 0.00020 1.90532 A12 1.90844 -0.00003 0.00039 0.00036 0.00074 1.90918 A13 2.07363 -0.00011 -0.00255 -0.00019 -0.00274 2.07090 A14 1.98156 -0.00037 -0.00059 0.00064 0.00004 1.98160 A15 1.92556 0.00011 0.00018 -0.00025 -0.00006 1.92550 A16 1.87862 0.00002 0.00001 -0.00001 -0.00000 1.87862 A17 1.94993 0.00034 0.00103 -0.00015 0.00089 1.95081 A18 1.87413 0.00003 -0.00039 0.00030 -0.00008 1.87405 A19 1.84676 -0.00013 -0.00028 -0.00060 -0.00089 1.84587 A20 2.03253 -0.00017 0.00010 0.00055 0.00060 2.03312 A21 1.94722 -0.00538 -0.00103 0.00075 -0.00029 1.94693 A22 1.88529 0.00122 0.00060 -0.00146 -0.00087 1.88442 A23 1.89983 0.00136 0.00037 0.00010 0.00048 1.90030 A24 1.93855 0.00136 0.00057 -0.00073 -0.00018 1.93837 A25 1.89985 0.00193 -0.00081 0.00069 -0.00012 1.89973 A26 1.89199 -0.00039 0.00038 0.00066 0.00104 1.89303 A27 1.82041 -0.00145 0.00006 0.00008 0.00021 1.82063 A28 1.97643 0.00173 0.00113 -0.00015 0.00111 1.97754 A29 1.92265 -0.00059 -0.00107 -0.00022 -0.00133 1.92132 A30 1.94114 0.00046 0.00042 -0.00064 -0.00045 1.94069 A31 1.91682 -0.00013 -0.00010 0.00037 0.00035 1.91717 A32 1.88596 -0.00009 -0.00046 0.00055 0.00009 1.88605 A33 1.90442 -0.00008 0.00039 -0.00022 0.00015 1.90457 A34 1.88710 -0.00001 -0.00044 0.00023 -0.00020 1.88690 A35 1.91325 0.00001 -0.00001 0.00019 0.00019 1.91344 A36 1.98094 0.00018 -0.00009 0.00003 -0.00005 1.98089 A37 1.84664 -0.00013 0.00014 -0.00040 -0.00025 1.84639 A38 1.93082 0.00002 0.00003 0.00015 0.00018 1.93100 A39 1.88577 -0.00014 0.00017 -0.00089 -0.00073 1.88505 A40 1.89796 -0.00005 0.00161 -0.00024 0.00135 1.89931 A41 1.99176 0.00020 -0.00019 0.00062 0.00044 1.99220 A42 1.83055 -0.00024 -0.00110 0.00009 -0.00100 1.82955 A43 1.87457 0.00009 0.00030 -0.00017 0.00013 1.87470 A44 1.94116 0.00015 0.00016 -0.00033 -0.00016 1.94100 A45 1.92870 -0.00015 -0.00075 0.00000 -0.00075 1.92795 A46 2.01958 0.00227 -0.00238 -0.00184 -0.00422 2.01536 A47 2.02104 0.00005 -0.00096 -0.00042 -0.00171 2.01933 A48 1.92806 -0.00042 -0.00041 0.00012 -0.00062 1.92743 A49 1.92137 0.00034 -0.00016 0.00072 0.00064 1.92201 A50 1.87158 0.00006 -0.00014 0.00009 0.00007 1.87165 A51 1.93280 -0.00012 0.00047 -0.00128 -0.00067 1.93213 A52 1.88310 0.00021 0.00002 0.00039 0.00048 1.88358 A53 1.92564 -0.00008 0.00021 -0.00001 0.00013 1.92577 A54 1.88370 0.00005 0.00017 0.00010 0.00027 1.88397 A55 2.04677 -0.00116 -0.00106 -0.00120 -0.00226 2.04451 A56 1.96701 0.00058 0.00036 -0.00020 0.00016 1.96717 A57 1.89029 -0.00162 0.00019 -0.00032 -0.00016 1.89013 A58 1.93691 0.00057 -0.00161 0.00166 0.00002 1.93694 A59 1.91665 0.00016 0.00069 -0.00068 -0.00003 1.91662 A60 1.82799 -0.00041 0.00045 -0.00010 0.00036 1.82835 A61 1.92482 0.00081 0.00003 -0.00038 -0.00035 1.92447 A62 1.96584 0.00004 0.00058 0.00007 0.00039 1.96623 A63 1.93350 -0.00063 -0.00224 0.00142 -0.00070 1.93281 A64 1.84613 0.00002 0.00043 -0.00155 -0.00106 1.84507 A65 1.98874 0.00051 0.00242 -0.00112 0.00142 1.99016 A66 1.85086 -0.00006 -0.00066 0.00035 -0.00026 1.85060 A67 1.86817 0.00012 -0.00068 0.00075 0.00001 1.86817 A68 1.93147 -0.00004 0.00128 -0.00031 0.00073 1.93220 A69 1.89258 0.00001 -0.00024 -0.00025 -0.00032 1.89227 A70 1.87895 -0.00006 -0.00076 0.00028 -0.00051 1.87844 A71 1.95360 0.00004 -0.00013 0.00058 0.00047 1.95407 A72 1.87589 0.00001 -0.00066 -0.00027 -0.00084 1.87504 A73 1.93014 0.00003 0.00052 -0.00003 0.00045 1.93060 A74 1.84811 -0.00015 0.00026 -0.00057 -0.00031 1.84780 A75 1.86080 -0.00003 0.00039 0.00027 0.00067 1.86147 A76 1.92565 -0.00009 0.00030 -0.00113 -0.00083 1.92481 A77 1.92014 -0.00009 -0.00025 0.00035 0.00009 1.92024 A78 1.92668 0.00011 -0.00066 -0.00019 -0.00087 1.92581 A79 1.89436 0.00016 -0.00012 0.00075 0.00063 1.89499 A80 1.93458 -0.00006 0.00034 -0.00000 0.00034 1.93492 A81 2.00740 0.00012 0.00116 -0.00135 -0.00021 2.00720 A82 1.89713 -0.00041 0.00085 -0.00119 -0.00036 1.89676 A83 1.92355 0.00011 0.00000 0.00011 0.00013 1.92367 A84 1.86071 0.00017 -0.00057 0.00031 -0.00026 1.86045 A85 1.95471 0.00008 0.00017 0.00037 0.00058 1.95528 A86 1.89498 0.00019 -0.00040 0.00035 -0.00006 1.89493 A87 1.92995 -0.00014 -0.00010 0.00003 -0.00008 1.92988 A88 1.87982 0.00002 0.00035 -0.00016 0.00001 1.87983 A89 1.93745 0.00005 -0.00036 0.00022 0.00002 1.93747 A90 1.95475 -0.00008 0.00016 -0.00035 -0.00023 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0.84947 -0.00009 -0.00436 -0.00030 -0.00466 0.84480 D196 -0.90924 0.00001 -0.00031 -0.00015 -0.00046 -0.90970 D197 -3.08667 -0.00009 -0.00051 -0.00033 -0.00084 -3.08750 D198 1.10091 -0.00006 -0.00049 -0.00021 -0.00070 1.10021 D199 -3.10127 0.00017 -0.00025 -0.00034 -0.00059 -3.10186 D200 1.00449 0.00008 -0.00044 -0.00053 -0.00097 1.00352 D201 -1.09112 0.00011 -0.00042 -0.00040 -0.00083 -1.09194 D202 1.16797 0.00003 -0.00044 -0.00040 -0.00084 1.16713 D203 -1.00945 -0.00006 -0.00064 -0.00058 -0.00122 -1.01068 D204 -3.10506 -0.00004 -0.00062 -0.00046 -0.00108 -3.10614 D205 -1.37122 -0.00003 -0.00162 -0.00492 -0.00654 -1.37776 D206 0.80211 -0.00010 -0.00235 -0.00437 -0.00673 0.79538 D207 2.85524 0.00004 -0.00182 -0.00450 -0.00632 2.84892 D208 -0.99895 0.00006 -0.00088 -0.00388 -0.00476 -1.00371 D209 3.07416 -0.00030 -0.00413 -0.00392 -0.00807 3.06609 D210 1.03390 -0.00008 -0.00210 -0.00484 -0.00693 1.02697 D211 -3.06736 -0.00003 -0.00122 -0.00307 -0.00430 -3.07166 D212 1.00575 -0.00039 -0.00447 -0.00310 -0.00761 0.99814 D213 -1.03450 -0.00017 -0.00244 -0.00403 -0.00647 -1.04097 D214 1.10992 0.00017 -0.00003 -0.00342 -0.00346 1.10645 D215 -1.10016 -0.00018 -0.00329 -0.00346 -0.00677 -1.10693 D216 -3.14042 0.00003 -0.00125 -0.00439 -0.00563 3.13714 D217 1.27915 -0.00008 0.00571 0.00442 0.01016 1.28930 D218 -0.83022 -0.00014 0.00472 0.00410 0.00883 -0.82138 D219 -2.90130 -0.00001 0.00644 0.00411 0.01056 -2.89074 D220 -2.91125 0.00015 0.00606 0.00182 0.00788 -2.90337 D221 1.26257 0.00009 0.00507 0.00150 0.00655 1.26913 D222 -0.80851 0.00022 0.00679 0.00151 0.00828 -0.80023 D223 -0.81053 -0.00006 0.00399 0.00443 0.00841 -0.80211 D224 -2.91989 -0.00012 0.00300 0.00410 0.00709 -2.91280 D225 1.29221 0.00001 0.00471 0.00411 0.00882 1.30103 D226 1.02522 0.00024 0.00197 0.00320 0.00516 1.03038 D227 -3.05316 -0.00024 0.00441 0.00468 0.00906 -3.04410 D228 -0.99259 0.00001 0.00338 0.00451 0.00787 -0.98471 D229 -3.09862 0.00049 0.00099 0.00244 0.00342 -3.09521 D230 -0.89382 0.00000 0.00343 0.00391 0.00732 -0.88650 D231 1.16675 0.00026 0.00240 0.00375 0.00614 1.17289 D232 -1.06024 0.00040 0.00225 0.00515 0.00740 -1.05284 D233 1.14456 -0.00009 0.00469 0.00662 0.01131 1.15587 D234 -3.07805 0.00017 0.00366 0.00646 0.01012 -3.06793 D235 1.54357 0.00035 0.01101 0.02226 0.03328 1.57685 D236 -0.61448 0.00029 0.01211 0.02343 0.03554 -0.57894 D237 -2.69882 0.00020 0.00998 0.02236 0.03233 -2.66649 D238 -1.04275 0.00002 0.00141 -0.00053 0.00089 -1.04186 D239 1.08201 -0.00006 0.00123 -0.00063 0.00060 1.08262 D240 -3.10533 -0.00004 0.00131 -0.00059 0.00073 -3.10460 D241 3.04639 0.00032 -0.00078 0.00941 0.00863 3.05502 D242 0.97223 0.00026 -0.00192 0.01044 0.00852 0.98075 D243 -1.13782 0.00019 -0.00278 0.01032 0.00753 -1.13029 D244 0.95182 0.00004 -0.00133 0.00036 -0.00098 0.95084 D245 -1.22483 0.00001 -0.00153 0.00033 -0.00120 -1.22603 D246 2.95290 0.00001 -0.00139 0.00009 -0.00131 2.95159 D247 3.07817 -0.00002 -0.00143 0.00031 -0.00113 3.07704 D248 0.90152 -0.00006 -0.00163 0.00028 -0.00135 0.90017 D249 -1.20394 -0.00006 -0.00149 0.00004 -0.00146 -1.20540 D250 -1.08559 0.00004 -0.00135 0.00053 -0.00081 -1.08641 D251 3.02095 0.00000 -0.00155 0.00051 -0.00104 3.01991 D252 0.91549 0.00000 -0.00141 0.00026 -0.00115 0.91434 D253 2.86664 -0.00007 -0.00094 -0.00777 -0.00871 2.85793 D254 0.72056 -0.00007 -0.00119 -0.00765 -0.00883 0.71172 D255 -1.34883 -0.00009 -0.00104 -0.00796 -0.00900 -1.35782 D256 1.64419 -0.00017 -0.01990 -0.01512 -0.03498 1.60920 D257 -0.50404 -0.00011 -0.02159 -0.01538 -0.03700 -0.54104 D258 -2.58805 -0.00020 -0.02128 -0.01488 -0.03618 -2.62423 D259 -3.08854 -0.00005 -0.00549 0.00600 0.00050 -3.08804 D260 -0.99630 0.00009 -0.00542 0.00688 0.00147 -0.99483 D261 1.11673 0.00007 -0.00531 0.00652 0.00121 1.11794 D262 0.97066 -0.00002 -0.00045 0.00030 -0.00015 0.97051 D263 3.12492 0.00001 0.00012 0.00010 0.00021 3.12513 D264 -1.06019 0.00003 -0.00019 0.00045 0.00026 -1.05993 Item Value Threshold Converged? Maximum Force 0.005382 0.002500 NO RMS Force 0.000495 0.001667 YES Maximum Displacement 0.117442 0.010000 NO RMS Displacement 0.019480 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086284 0.571550 1.614915 2 6 0 -0.632891 -0.797056 1.483077 3 8 0 0.777586 0.712159 0.364286 4 6 0 -0.841636 1.786752 1.883846 5 8 0 -1.878373 -0.893746 2.190408 6 6 0 0.156128 -1.968189 2.074159 7 6 0 1.697130 1.751690 0.221328 8 6 0 -2.088592 1.434717 2.690071 9 8 0 -0.102222 2.852590 2.488102 10 6 0 -2.753867 0.201391 2.072263 11 8 0 1.513839 -1.951855 1.648004 12 8 0 2.691289 1.225259 -0.659469 13 6 0 1.068901 3.055037 -0.353725 14 8 0 -2.929068 2.573748 2.720627 15 8 0 -3.093862 0.526401 0.745079 16 6 0 2.033142 -3.186398 1.247514 17 6 0 3.826409 2.075059 -0.897532 18 6 0 2.096506 3.818525 -1.192740 19 8 0 -0.082755 2.742398 -1.130454 20 6 0 -3.974129 -0.369167 0.058604 21 8 0 1.700462 -3.511716 -0.092082 22 6 0 3.558918 -3.142507 1.408711 23 6 0 3.508214 3.565025 -0.677487 24 6 0 5.044539 1.579022 -0.123883 25 8 0 1.761706 5.196624 -1.166360 26 6 0 -3.652146 -0.240801 -1.441876 27 6 0 -5.440581 0.014639 0.325890 28 6 0 2.201834 -2.594989 -1.083809 29 6 0 4.127041 -2.135582 0.411838 30 8 0 3.899796 -2.819540 2.740112 31 8 0 4.384572 4.395653 -1.445521 32 8 0 5.534441 0.401934 -0.753651 33 8 0 -4.583868 -1.031920 -2.206679 34 6 0 -2.249940 -0.696507 -1.817343 35 6 0 -6.373821 -0.791138 -0.582036 36 8 0 -5.792711 -0.122142 1.703482 37 6 0 3.750025 -2.547869 -1.013248 38 6 0 1.736968 -3.091583 -2.438257 39 8 0 5.552813 -1.988923 0.614879 40 6 0 -5.932420 -0.667084 -2.050955 41 8 0 -2.012086 -1.985195 -1.278003 42 8 0 -7.701321 -0.356314 -0.354637 43 8 0 4.334726 -1.747035 -2.014856 44 8 0 0.337694 -2.827218 -2.590006 45 8 0 -6.205246 0.648817 -2.478112 46 1 0 0.825506 0.529274 2.430837 47 1 0 -0.808717 -0.977787 0.422128 48 1 0 -1.175054 2.167849 0.918290 49 1 0 -0.340163 -2.896827 1.771964 50 1 0 0.127329 -1.899046 3.170528 51 1 0 2.151164 1.992588 1.197189 52 1 0 -1.796850 1.137680 3.715287 53 1 0 -0.054410 2.681266 3.442431 54 1 0 -3.645437 -0.091008 2.634855 55 1 0 0.793382 3.686696 0.499166 56 1 0 -3.834142 2.272804 2.900952 57 1 0 1.611345 -4.002516 1.846111 58 1 0 4.058234 1.969175 -1.964300 59 1 0 2.045114 3.426418 -2.221197 60 1 0 -0.481360 3.594999 -1.369429 61 1 0 -3.777560 -1.401688 0.370928 62 1 0 3.932951 -4.147553 1.145263 63 1 0 3.566394 3.846278 0.385109 64 1 0 4.773427 1.397636 0.925460 65 1 0 5.828677 2.353469 -0.140915 66 1 0 2.500862 5.653835 -1.602812 67 1 0 -3.753975 0.815054 -1.727073 68 1 0 -5.569358 1.078161 0.105540 69 1 0 1.803910 -1.587485 -0.907775 70 1 0 3.707378 -1.149790 0.629480 71 1 0 4.842243 -2.581495 2.715833 72 1 0 5.191224 4.557239 -0.935023 73 1 0 5.747624 -0.292165 -0.096933 74 1 0 -2.185687 -0.702062 -2.916560 75 1 0 -1.533630 0.048293 -1.442877 76 1 0 -6.263621 -1.862134 -0.326529 77 1 0 -5.953659 -1.064068 1.878431 78 1 0 4.115300 -3.573740 -1.189292 79 1 0 1.935119 -4.170921 -2.508579 80 1 0 2.313312 -2.567581 -3.209696 81 1 0 6.006348 -2.638492 0.051214 82 1 0 -6.480424 -1.395664 -2.669259 83 1 0 -1.140021 -2.293088 -1.595439 84 1 0 -8.252420 -0.665709 -1.090278 85 1 0 4.457410 -0.833506 -1.681610 86 1 0 0.047586 -3.193608 -3.438231 87 1 0 -5.906762 0.712169 -3.400325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0982329 0.0479246 0.0414032 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6945.1046705221 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32021173 A.U. after 11 cycles Convg = 0.1189D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005995835 RMS 0.000685245 Step number 34 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.65D-01 RLast= 1.24D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00179 0.00251 0.00268 0.00438 0.00478 Eigenvalues --- 0.00492 0.00516 0.00547 0.00662 0.00725 Eigenvalues --- 0.00803 0.00923 0.01040 0.01043 0.01189 Eigenvalues --- 0.01196 0.01281 0.01299 0.01302 0.01328 Eigenvalues --- 0.01331 0.01337 0.01339 0.01350 0.01358 Eigenvalues --- 0.01404 0.01458 0.01501 0.01610 0.01817 Eigenvalues --- 0.02301 0.02425 0.02638 0.02718 0.02884 Eigenvalues --- 0.02978 0.03060 0.03090 0.03250 0.03466 Eigenvalues --- 0.03521 0.03990 0.04063 0.04189 0.04297 Eigenvalues --- 0.04361 0.04452 0.04515 0.04599 0.04645 Eigenvalues --- 0.04671 0.04732 0.04803 0.04858 0.04890 Eigenvalues --- 0.04944 0.04981 0.05005 0.05093 0.05117 Eigenvalues --- 0.05162 0.05220 0.05296 0.05350 0.05503 Eigenvalues --- 0.05543 0.05624 0.05738 0.05817 0.05893 Eigenvalues --- 0.05934 0.05995 0.06082 0.06104 0.06210 Eigenvalues --- 0.06240 0.06344 0.06409 0.06466 0.06528 Eigenvalues --- 0.06542 0.06607 0.06740 0.06851 0.06886 Eigenvalues --- 0.06908 0.06989 0.07136 0.07184 0.07256 Eigenvalues --- 0.07340 0.07464 0.07735 0.07925 0.08063 Eigenvalues --- 0.08369 0.08583 0.08937 0.08997 0.09254 Eigenvalues --- 0.09742 0.09901 0.10377 0.10584 0.10724 Eigenvalues --- 0.10915 0.11059 0.11249 0.11321 0.11541 Eigenvalues --- 0.11656 0.12370 0.12681 0.13711 0.13773 Eigenvalues --- 0.13923 0.13949 0.14752 0.15181 0.15484 Eigenvalues --- 0.15755 0.15800 0.15991 0.15996 0.16001 Eigenvalues --- 0.16002 0.16004 0.16011 0.16036 0.16118 Eigenvalues --- 0.16151 0.16187 0.16286 0.16495 0.16634 Eigenvalues --- 0.16796 0.17038 0.17142 0.17448 0.17657 Eigenvalues --- 0.18056 0.18317 0.18446 0.18697 0.18986 Eigenvalues --- 0.19434 0.19591 0.19853 0.19984 0.20647 Eigenvalues --- 0.20891 0.21386 0.21869 0.22644 0.22971 Eigenvalues --- 0.23460 0.24653 0.25245 0.25423 0.25729 Eigenvalues --- 0.25852 0.26226 0.26269 0.26570 0.26830 Eigenvalues --- 0.26926 0.27007 0.27135 0.27311 0.27456 Eigenvalues --- 0.27550 0.27724 0.27976 0.28412 0.28476 Eigenvalues --- 0.29235 0.31026 0.32248 0.33929 0.34173 Eigenvalues --- 0.34201 0.34240 0.34286 0.34287 0.34293 Eigenvalues --- 0.34306 0.34317 0.34321 0.34374 0.34392 Eigenvalues --- 0.34406 0.34410 0.34434 0.34464 0.34507 Eigenvalues --- 0.34510 0.34566 0.34579 0.34596 0.34617 Eigenvalues --- 0.34630 0.34687 0.34730 0.34794 0.34884 Eigenvalues --- 0.35298 0.35713 0.36937 0.37424 0.37782 Eigenvalues --- 0.37834 0.38227 0.38322 0.38695 0.38810 Eigenvalues --- 0.38893 0.39032 0.39373 0.40290 0.40784 Eigenvalues --- 0.41103 0.41189 0.41353 0.41389 0.41424 Eigenvalues --- 0.41478 0.41520 0.41700 0.41830 0.41934 Eigenvalues --- 0.42315 0.42465 0.44760 0.45340 0.48529 Eigenvalues --- 0.50666 0.51094 0.51151 0.51230 0.51241 Eigenvalues --- 0.51337 0.51352 0.51371 0.51376 0.51397 Eigenvalues --- 0.51433 0.51491 0.51761 0.52426 0.59558 Eigenvalues --- 0.78091 1.00757 2.60766 7.21206 20.23481 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.69410 0.44441 -0.06253 -0.07443 -0.02949 DIIS coeff's: 0.04024 0.04175 0.05049 -0.09628 -0.00062 DIIS coeff's: 0.08178 -0.07766 -0.00162 0.03117 -0.03477 DIIS coeff's: 0.00120 -0.00774 Cosine: 0.296 > 0.000 Length: 1.656 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00730674 RMS(Int)= 0.00004748 Iteration 2 RMS(Cart)= 0.00004807 RMS(Int)= 0.00003581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003581 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93223 0.00209 0.00013 -0.00089 -0.00077 2.93146 R2 2.71341 0.00068 0.00029 -0.00029 0.00000 2.71342 R3 2.93369 0.00063 0.00008 -0.00046 -0.00039 2.93330 R4 2.08210 -0.00005 -0.00009 -0.00008 -0.00017 2.08193 R5 2.71285 0.00025 0.00001 0.00014 0.00014 2.71299 R6 2.89288 0.00029 -0.00002 0.00022 0.00020 2.89308 R7 2.06075 0.00005 -0.00016 0.00016 0.00000 2.06075 R8 2.63657 0.00122 0.00054 -0.00079 -0.00026 2.63632 R9 2.88381 -0.00030 0.00018 -0.00010 0.00009 2.88390 R10 2.70427 0.00010 0.00032 -0.00030 0.00001 2.70428 R11 2.06032 -0.00002 -0.00005 0.00006 0.00001 2.06033 R12 2.65893 -0.00039 -0.00003 -0.00022 -0.00024 2.65869 R13 2.68930 -0.00087 0.00060 -0.00055 0.00005 2.68935 R14 2.07009 -0.00004 -0.00003 -0.00008 -0.00011 2.06998 R15 2.07667 -0.00004 -0.00004 -0.00009 -0.00013 2.07654 R16 2.69992 0.00095 0.00006 -0.00021 -0.00008 2.69984 R17 2.94220 0.00010 -0.00017 0.00029 0.00012 2.94231 R18 2.08426 -0.00002 0.00002 -0.00015 -0.00013 2.08413 R19 2.89404 -0.00115 0.00011 -0.00037 -0.00025 2.89379 R20 2.67563 0.00002 0.00012 -0.00000 0.00012 2.67575 R21 2.09104 0.00001 -0.00004 0.00008 0.00004 2.09108 R22 1.83448 0.00005 -0.00005 0.00009 0.00004 1.83451 R23 2.66086 0.00009 -0.00018 0.00061 0.00043 2.66129 R24 2.06742 0.00001 -0.00001 -0.00000 -0.00001 2.06741 R25 2.64168 0.00050 0.00020 -0.00018 0.00002 2.64170 R26 2.71709 0.00168 0.00008 -0.00065 -0.00057 2.71652 R27 2.89247 -0.00075 -0.00010 0.00002 -0.00012 2.89236 R28 2.69069 -0.00006 0.00020 -0.00024 -0.00004 2.69066 R29 2.07210 0.00000 -0.00015 0.00041 0.00025 2.07235 R30 1.83434 -0.00001 -0.00004 -0.00003 -0.00007 1.83427 R31 2.70446 0.00008 -0.00006 0.00011 0.00005 2.70451 R32 2.67983 0.00010 0.00034 0.00010 0.00043 2.68026 R33 2.90053 -0.00036 0.00017 0.00028 0.00045 2.90099 R34 2.07206 -0.00006 0.00005 -0.00011 -0.00006 2.07200 R35 2.90899 -0.00013 -0.00030 0.00060 0.00026 2.90925 R36 2.88357 0.00045 -0.00075 0.00097 0.00023 2.88379 R37 2.07263 -0.00006 0.00026 -0.00026 0.00001 2.07264 R38 2.88000 -0.00067 0.00001 -0.00029 -0.00026 2.87974 R39 2.68044 0.00003 -0.00008 0.00013 0.00005 2.68049 R40 2.08223 -0.00002 0.00001 -0.00001 0.00000 2.08223 R41 1.83501 -0.00002 -0.00007 0.00004 -0.00004 1.83497 R42 2.91017 -0.00000 -0.00062 0.00047 -0.00016 2.91002 R43 2.90872 -0.00008 0.00001 0.00006 0.00006 2.90879 R44 2.07206 -0.00008 0.00005 -0.00011 -0.00006 2.07200 R45 2.72231 -0.00019 0.00004 0.00049 0.00053 2.72284 R46 2.88480 -0.00035 0.00020 -0.00036 -0.00016 2.88465 R47 2.66789 0.00009 -0.00020 0.00048 0.00027 2.66816 R48 2.08678 -0.00008 0.00012 -0.00026 -0.00014 2.08663 R49 2.70424 -0.00008 0.00013 -0.00027 -0.00013 2.70410 R50 2.08007 0.00002 -0.00005 0.00012 0.00007 2.08014 R51 2.68723 -0.00067 -0.00013 -0.00011 -0.00023 2.68700 R52 2.07657 -0.00001 0.00019 -0.00028 -0.00010 2.07647 R53 2.08293 -0.00003 -0.00008 0.00018 0.00010 2.08303 R54 1.83788 0.00001 -0.00004 0.00001 -0.00003 1.83785 R55 2.72468 0.00004 0.00013 -0.00030 -0.00017 2.72451 R56 2.87513 0.00008 -0.00024 0.00013 -0.00011 2.87502 R57 2.07572 -0.00000 0.00000 0.00012 0.00012 2.07584 R58 2.89353 -0.00001 0.00004 -0.00023 -0.00018 2.89335 R59 2.69938 0.00002 0.00004 -0.00007 -0.00003 2.69934 R60 2.06683 0.00000 -0.00003 0.00008 0.00004 2.06687 R61 2.93005 -0.00047 0.00034 -0.00140 -0.00107 2.92898 R62 2.86419 -0.00003 0.00029 -0.00050 -0.00022 2.86397 R63 2.07388 -0.00006 -0.00003 0.00001 -0.00002 2.07386 R64 2.89257 0.00036 -0.00010 0.00037 0.00028 2.89285 R65 2.73558 -0.00042 -0.00019 -0.00027 -0.00045 2.73512 R66 2.06601 0.00010 0.00007 0.00025 0.00033 2.06634 R67 1.83747 -0.00003 -0.00003 -0.00004 -0.00007 1.83740 R68 1.82963 -0.00001 -0.00003 0.00002 -0.00001 1.82961 R69 1.85010 0.00013 0.00001 -0.00058 -0.00057 1.84952 R70 2.65636 0.00003 0.00007 -0.00020 -0.00013 2.65623 R71 2.67794 0.00000 0.00033 0.00003 0.00035 2.67829 R72 2.08079 0.00008 -0.00008 0.00025 0.00017 2.08096 R73 2.07702 -0.00003 0.00006 -0.00012 -0.00006 2.07696 R74 2.90794 -0.00008 0.00005 -0.00026 -0.00021 2.90773 R75 2.67450 0.00002 0.00005 0.00009 0.00014 2.67464 R76 2.09108 0.00001 -0.00000 0.00003 0.00003 2.09111 R77 1.83579 -0.00003 -0.00002 -0.00007 -0.00008 1.83571 R78 2.66339 0.00003 -0.00012 0.00061 0.00049 2.66389 R79 2.08456 0.00001 -0.00021 0.00006 -0.00015 2.08441 R80 2.70626 -0.00011 0.00033 -0.00003 0.00030 2.70656 R81 2.07799 0.00003 0.00001 -0.00001 -0.00000 2.07799 R82 2.07170 0.00002 -0.00013 0.00028 0.00015 2.07185 R83 1.83737 0.00000 -0.00001 -0.00013 -0.00014 1.83723 R84 2.66478 -0.00001 -0.00004 0.00011 0.00007 2.66485 R85 2.08165 -0.00001 0.00003 -0.00005 -0.00002 2.08163 R86 1.84774 0.00017 -0.00017 0.00012 -0.00004 1.84770 R87 1.83275 -0.00002 -0.00003 -0.00003 -0.00007 1.83268 R88 1.85216 0.00045 -0.00059 0.00104 0.00045 1.85262 R89 1.83010 -0.00007 0.00009 -0.00011 -0.00001 1.83009 R90 1.83565 -0.00002 -0.00002 -0.00001 -0.00003 1.83561 A1 1.80854 0.00264 -0.00087 0.00021 -0.00064 1.80790 A2 2.01319 -0.00112 -0.00040 -0.00024 -0.00070 2.01249 A3 1.91775 0.00073 0.00056 0.00007 0.00064 1.91840 A4 1.94121 -0.00149 0.00131 -0.00103 0.00030 1.94150 A5 1.90259 -0.00035 -0.00066 0.00042 -0.00025 1.90234 A6 1.87840 -0.00033 0.00002 0.00059 0.00063 1.87902 A7 2.00386 -0.00036 0.00054 -0.00089 -0.00041 2.00345 A8 1.98567 0.00343 0.00000 0.00134 0.00136 1.98703 A9 1.87924 -0.00027 -0.00061 -0.00041 -0.00101 1.87822 A10 1.77766 -0.00217 0.00039 -0.00048 -0.00006 1.77760 A11 1.90532 0.00002 -0.00024 0.00027 0.00005 1.90537 A12 1.90918 -0.00081 -0.00005 0.00020 0.00014 1.90932 A13 2.07090 -0.00287 0.00060 0.00093 0.00152 2.07242 A14 1.98160 0.00082 0.00021 -0.00021 -0.00004 1.98156 A15 1.92550 -0.00030 0.00059 -0.00052 0.00009 1.92560 A16 1.87862 -0.00012 -0.00053 0.00031 -0.00021 1.87840 A17 1.95081 -0.00073 -0.00023 0.00045 0.00022 1.95104 A18 1.87405 0.00014 -0.00051 0.00055 0.00005 1.87410 A19 1.84587 0.00019 0.00043 -0.00057 -0.00014 1.84573 A20 2.03312 0.00070 0.00001 0.00002 -0.00003 2.03310 A21 1.94693 0.00366 0.00002 -0.00004 -0.00003 1.94690 A22 1.88442 -0.00103 -0.00003 -0.00022 -0.00026 1.88416 A23 1.90030 -0.00081 -0.00003 -0.00027 -0.00029 1.90001 A24 1.93837 -0.00220 -0.00028 0.00039 0.00010 1.93847 A25 1.89973 -0.00004 0.00012 -0.00036 -0.00024 1.89950 A26 1.89303 0.00035 0.00022 0.00051 0.00074 1.89377 A27 1.82063 0.00324 -0.00125 0.00095 -0.00023 1.82040 A28 1.97754 -0.00378 -0.00094 0.00090 0.00006 1.97760 A29 1.92132 0.00084 0.00087 -0.00118 -0.00034 1.92098 A30 1.94069 -0.00018 0.00030 0.00010 0.00021 1.94090 A31 1.91717 -0.00057 0.00040 -0.00026 0.00020 1.91737 A32 1.88605 0.00053 0.00061 -0.00052 0.00009 1.88614 A33 1.90457 0.00003 0.00087 -0.00105 -0.00019 1.90437 A34 1.88690 0.00026 -0.00040 0.00061 0.00021 1.88711 A35 1.91344 -0.00022 -0.00050 0.00066 0.00016 1.91359 A36 1.98089 -0.00016 0.00014 -0.00020 -0.00005 1.98085 A37 1.84639 0.00010 -0.00019 0.00023 0.00004 1.84643 A38 1.93100 -0.00002 0.00007 -0.00024 -0.00017 1.93083 A39 1.88505 -0.00001 0.00042 -0.00078 -0.00036 1.88469 A40 1.89931 0.00016 0.00052 0.00016 0.00066 1.89997 A41 1.99220 0.00012 0.00022 0.00001 0.00024 1.99244 A42 1.82955 0.00001 -0.00014 -0.00008 -0.00022 1.82932 A43 1.87470 -0.00014 0.00009 -0.00072 -0.00063 1.87407 A44 1.94100 -0.00001 -0.00007 0.00027 0.00021 1.94121 A45 1.92795 -0.00013 -0.00060 0.00040 -0.00020 1.92775 A46 2.01536 -0.00600 -0.00003 -0.00142 -0.00145 2.01391 A47 2.01933 -0.00056 0.00075 0.00069 0.00118 2.02051 A48 1.92743 0.00067 0.00093 -0.00005 0.00060 1.92803 A49 1.92201 -0.00046 -0.00065 0.00062 0.00004 1.92205 A50 1.87165 0.00003 -0.00030 -0.00004 -0.00024 1.87141 A51 1.93213 0.00002 0.00026 -0.00085 -0.00048 1.93165 A52 1.88358 -0.00040 -0.00061 0.00061 0.00005 1.88364 A53 1.92577 0.00014 0.00037 -0.00027 0.00004 1.92581 A54 1.88397 0.00002 0.00008 -0.00003 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-1.17120 D161 1.01623 -0.00001 0.00152 -0.00072 0.00080 1.01703 D162 3.03432 -0.00006 0.00170 -0.00104 0.00066 3.03498 D163 1.04835 0.00015 0.00026 0.00390 0.00415 1.05250 D164 -3.12989 0.00027 0.00056 0.00402 0.00458 -3.12531 D165 -1.04843 0.00011 0.00082 0.00269 0.00351 -1.04492 D166 -1.03017 -0.00005 0.00144 -0.00058 0.00086 -1.02931 D167 3.05885 -0.00002 0.00115 0.00001 0.00115 3.06001 D168 1.06066 0.00004 0.00169 -0.00203 -0.00035 1.06031 D169 3.12324 -0.00002 0.00169 -0.00031 0.00139 3.12463 D170 0.92908 0.00001 0.00140 0.00028 0.00168 0.93076 D171 -1.06911 0.00007 0.00194 -0.00176 0.00018 -1.06893 D172 0.98692 -0.00006 0.00166 -0.00027 0.00139 0.98831 D173 -1.20724 -0.00003 0.00137 0.00032 0.00168 -1.20556 D174 3.07775 0.00003 0.00192 -0.00173 0.00018 3.07793 D175 -2.88910 0.00001 -0.00113 -0.01212 -0.01324 -2.90234 D176 -0.77478 -0.00014 -0.00071 -0.01268 -0.01340 -0.78818 D177 1.34152 -0.00007 -0.00120 -0.01217 -0.01337 1.32814 D178 -1.51244 0.00022 -0.00052 0.00273 0.00218 -1.51026 D179 2.72600 -0.00018 -0.00037 0.00245 0.00213 2.72813 D180 0.65720 -0.00001 -0.00038 0.00239 0.00199 0.65919 D181 -2.36255 -0.00126 -0.00214 -0.00756 -0.00970 -2.37225 D182 -0.24226 -0.00031 -0.00004 -0.01079 -0.01083 -0.25309 D183 1.83945 -0.00070 0.00086 -0.01130 -0.01044 1.82901 D184 1.04729 -0.00008 0.00072 -0.00084 -0.00014 1.04715 D185 -3.06267 0.00031 0.00042 0.00041 0.00082 -3.06185 D186 -1.02124 0.00012 0.00107 -0.00080 0.00027 -1.02098 D187 0.88138 0.00019 0.00373 0.00031 0.00403 0.88541 D188 2.99719 0.00010 0.00436 -0.00078 0.00356 3.00076 D189 -1.25744 0.00003 0.00402 -0.00049 0.00352 -1.25393 D190 -1.24404 0.00006 0.00382 -0.00017 0.00367 -1.24037 D191 0.87178 -0.00003 0.00445 -0.00125 0.00320 0.87498 D192 2.90033 -0.00010 0.00411 -0.00096 0.00315 2.90349 D193 2.98362 0.00017 0.00295 0.00111 0.00406 2.98768 D194 -1.18375 0.00008 0.00358 0.00003 0.00360 -1.18015 D195 0.84480 0.00001 0.00324 0.00032 0.00355 0.84835 D196 -0.90970 -0.00005 0.00027 -0.00061 -0.00033 -0.91002 D197 -3.08750 -0.00006 0.00011 -0.00059 -0.00047 -3.08798 D198 1.10021 -0.00005 0.00016 -0.00050 -0.00034 1.09987 D199 -3.10186 0.00004 0.00046 -0.00112 -0.00066 -3.10251 D200 1.00352 0.00003 0.00030 -0.00110 -0.00080 1.00272 D201 -1.09194 0.00004 0.00035 -0.00102 -0.00067 -1.09262 D202 1.16713 -0.00002 0.00019 -0.00093 -0.00074 1.16638 D203 -1.01068 -0.00003 0.00002 -0.00091 -0.00089 -1.01157 D204 -3.10614 -0.00002 0.00007 -0.00083 -0.00076 -3.10691 D205 -1.37776 -0.00005 -0.00066 -0.00363 -0.00428 -1.38205 D206 0.79538 -0.00003 -0.00095 -0.00296 -0.00392 0.79146 D207 2.84892 0.00000 -0.00072 -0.00325 -0.00397 2.84494 D208 -1.00371 0.00002 -0.00081 -0.00505 -0.00586 -1.00957 D209 3.06609 -0.00016 -0.00145 -0.00542 -0.00687 3.05921 D210 1.02697 -0.00001 -0.00045 -0.00596 -0.00639 1.02058 D211 -3.07166 -0.00000 -0.00109 -0.00457 -0.00566 -3.07732 D212 0.99814 -0.00018 -0.00173 -0.00494 -0.00668 0.99146 D213 -1.04097 -0.00003 -0.00073 -0.00548 -0.00620 -1.04717 D214 1.10645 0.00006 -0.00138 -0.00477 -0.00616 1.10029 D215 -1.10693 -0.00012 -0.00202 -0.00514 -0.00717 -1.11411 D216 3.13714 0.00003 -0.00102 -0.00568 -0.00669 3.13044 D217 1.28930 0.00002 0.00046 -0.00598 -0.00551 1.28380 D218 -0.82138 0.00006 -0.00003 -0.00534 -0.00536 -0.82675 D219 -2.89074 0.00003 0.00008 -0.00516 -0.00507 -2.89581 D220 -2.90337 -0.00010 0.00043 -0.00786 -0.00743 -2.91080 D221 1.26913 -0.00006 -0.00006 -0.00722 -0.00729 1.26184 D222 -0.80023 -0.00009 0.00005 -0.00703 -0.00699 -0.80722 D223 -0.80211 0.00001 0.00048 -0.00572 -0.00524 -0.80735 D224 -2.91280 0.00005 -0.00001 -0.00509 -0.00510 -2.91790 D225 1.30103 0.00002 0.00010 -0.00490 -0.00480 1.29623 D226 1.03038 0.00018 0.00015 0.00353 0.00367 1.03405 D227 -3.04410 0.00007 0.00220 0.00463 0.00681 -3.03728 D228 -0.98471 0.00007 0.00082 0.00426 0.00508 -0.97964 D229 -3.09521 0.00009 0.00097 0.00312 0.00408 -3.09113 D230 -0.88650 -0.00002 0.00302 0.00422 0.00722 -0.87928 D231 1.17289 -0.00002 0.00163 0.00385 0.00548 1.17837 D232 -1.05284 0.00017 -0.00005 0.00566 0.00560 -1.04724 D233 1.15587 0.00007 0.00199 0.00675 0.00874 1.16461 D234 -3.06793 0.00007 0.00061 0.00639 0.00701 -3.06093 D235 1.57685 0.00034 0.00438 0.02397 0.02834 1.60519 D236 -0.57894 0.00030 0.00348 0.02552 0.02901 -0.54992 D237 -2.66649 0.00021 0.00413 0.02412 0.02824 -2.63825 D238 -1.04186 0.00008 0.00066 -0.00008 0.00060 -1.04126 D239 1.08262 0.00003 0.00059 -0.00008 0.00052 1.08314 D240 -3.10460 0.00001 0.00057 -0.00012 0.00046 -3.10415 D241 3.05502 -0.00015 0.00191 0.00618 0.00810 3.06312 D242 0.98075 0.00009 0.00161 0.00729 0.00891 0.98965 D243 -1.13029 0.00011 0.00136 0.00742 0.00877 -1.12152 D244 0.95084 -0.00003 -0.00109 0.00062 -0.00047 0.95037 D245 -1.22603 -0.00002 -0.00107 0.00045 -0.00062 -1.22665 D246 2.95159 0.00001 -0.00092 0.00040 -0.00052 2.95107 D247 3.07704 -0.00004 -0.00093 0.00040 -0.00052 3.07651 D248 0.90017 -0.00002 -0.00090 0.00023 -0.00067 0.89950 D249 -1.20540 0.00001 -0.00076 0.00019 -0.00057 -1.20597 D250 -1.08641 -0.00004 -0.00094 0.00047 -0.00046 -1.08687 D251 3.01991 -0.00002 -0.00091 0.00030 -0.00061 3.01930 D252 0.91434 0.00001 -0.00077 0.00026 -0.00051 0.91383 D253 2.85793 -0.00009 -0.00014 -0.00770 -0.00784 2.85008 D254 0.71172 -0.00006 -0.00042 -0.00737 -0.00778 0.70394 D255 -1.35782 -0.00008 -0.00032 -0.00759 -0.00791 -1.36573 D256 1.60920 0.00008 -0.00167 -0.00505 -0.00667 1.60253 D257 -0.54104 0.00008 -0.00242 -0.00534 -0.00781 -0.54884 D258 -2.62423 0.00008 -0.00232 -0.00468 -0.00700 -2.63124 D259 -3.08804 0.00004 -0.00442 0.00678 0.00237 -3.08567 D260 -0.99483 0.00003 -0.00360 0.00615 0.00255 -0.99228 D261 1.11794 0.00011 -0.00396 0.00632 0.00235 1.12030 D262 0.97051 -0.00001 -0.00025 0.00033 0.00009 0.97060 D263 3.12513 0.00002 -0.00014 0.00037 0.00022 3.12535 D264 -1.05993 0.00002 -0.00028 0.00051 0.00023 -1.05970 Item Value Threshold Converged? Maximum Force 0.005996 0.002500 NO RMS Force 0.000685 0.001667 YES Maximum Displacement 0.035522 0.010000 NO RMS Displacement 0.007324 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083532 0.567427 1.616695 2 6 0 -0.636927 -0.799415 1.478497 3 8 0 0.778005 0.710397 0.368090 4 6 0 -0.844284 1.782269 1.886425 5 8 0 -1.881849 -0.897981 2.186702 6 6 0 0.150387 -1.975870 2.061506 7 6 0 1.696104 1.751205 0.226475 8 6 0 -2.091227 1.429601 2.692479 9 8 0 -0.104885 2.847971 2.490953 10 6 0 -2.757042 0.197682 2.072776 11 8 0 1.509863 -1.954613 1.641140 12 8 0 2.692516 1.225737 -0.652280 13 6 0 1.066933 3.053524 -0.350044 14 8 0 -2.931375 2.568893 2.725173 15 8 0 -3.099041 0.526715 0.746855 16 6 0 2.032525 -3.187529 1.239962 17 6 0 3.825820 2.076930 -0.892198 18 6 0 2.093348 3.817455 -1.189998 19 8 0 -0.084328 2.739244 -1.126657 20 6 0 -3.976747 -0.369637 0.058070 21 8 0 1.706783 -3.509179 -0.102460 22 6 0 3.557622 -3.143577 1.409643 23 6 0 3.505502 3.566986 -0.674896 24 6 0 5.045175 1.583940 -0.118293 25 8 0 1.756095 5.195021 -1.165788 26 6 0 -3.655254 -0.236566 -1.442020 27 6 0 -5.444150 0.010223 0.325964 28 6 0 2.213173 -2.588333 -1.088210 29 6 0 4.131358 -2.135908 0.416871 30 8 0 3.890510 -2.821127 2.743343 31 8 0 4.380172 4.397503 -1.444837 32 8 0 5.541364 0.412265 -0.752935 33 8 0 -4.584923 -1.028134 -2.208683 34 6 0 -2.252077 -0.686926 -1.820066 35 6 0 -6.375443 -0.795958 -0.583437 36 8 0 -5.795905 -0.129311 1.703359 37 6 0 3.760623 -2.547587 -1.010197 38 6 0 1.750940 -3.076044 -2.446652 39 8 0 5.556053 -1.989641 0.625955 40 6 0 -5.934468 -0.667670 -2.052006 41 8 0 -2.011515 -1.978802 -1.289132 42 8 0 -7.704035 -0.364948 -0.354701 43 8 0 4.357627 -1.751629 -2.008798 44 8 0 0.351037 -2.813531 -2.597305 45 8 0 -6.211515 0.648319 -2.476298 46 1 0 0.820892 0.522057 2.434010 47 1 0 -0.814307 -0.973071 0.416625 48 1 0 -1.177706 2.163769 0.921023 49 1 0 -0.344227 -2.901610 1.748081 50 1 0 0.117260 -1.916824 3.158276 51 1 0 2.147759 1.992841 1.203179 52 1 0 -1.799509 1.130802 3.717214 53 1 0 -0.051702 2.672771 3.444313 54 1 0 -3.647922 -0.096258 2.635646 55 1 0 0.790750 3.685696 0.502425 56 1 0 -3.837976 2.267143 2.896031 57 1 0 1.607931 -4.005664 1.833756 58 1 0 4.057594 1.969612 -1.958838 59 1 0 2.042506 3.423656 -2.217839 60 1 0 -0.483514 3.591411 -1.366134 61 1 0 -3.777648 -1.402318 0.368134 62 1 0 3.933499 -4.148302 1.147920 63 1 0 3.563758 3.850086 0.387242 64 1 0 4.772422 1.396151 0.929444 65 1 0 5.825623 2.362285 -0.129596 66 1 0 2.494424 5.652884 -1.602920 67 1 0 -3.760253 0.819833 -1.724287 68 1 0 -5.575213 1.073807 0.107147 69 1 0 1.816553 -1.580951 -0.908632 70 1 0 3.709494 -1.150676 0.633663 71 1 0 4.835971 -2.594824 2.726571 72 1 0 5.187691 4.559776 -0.935946 73 1 0 5.765411 -0.281293 -0.099725 74 1 0 -2.188370 -0.685380 -2.919416 75 1 0 -1.537128 0.056887 -1.441160 76 1 0 -6.262532 -1.867225 -0.330194 77 1 0 -5.958413 -1.071292 1.876308 78 1 0 4.121415 -3.575438 -1.183421 79 1 0 1.951376 -4.154400 -2.525071 80 1 0 2.327243 -2.545322 -3.213625 81 1 0 6.012148 -2.621019 0.044104 82 1 0 -6.480201 -1.396612 -2.671873 83 1 0 -1.135446 -2.279282 -1.602555 84 1 0 -8.253317 -0.667919 -1.094319 85 1 0 4.477550 -0.836834 -1.677318 86 1 0 0.061817 -3.176138 -3.447449 87 1 0 -5.913473 0.714490 -3.398437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0982902 0.0478674 0.0413765 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6944.0439799571 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32026508 A.U. after 10 cycles Convg = 0.2308D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003129122 RMS 0.000465085 Step number 35 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 8.60D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00196 0.00252 0.00262 0.00440 0.00473 Eigenvalues --- 0.00493 0.00516 0.00563 0.00663 0.00709 Eigenvalues --- 0.00780 0.00875 0.00962 0.01049 0.01156 Eigenvalues --- 0.01195 0.01253 0.01298 0.01303 0.01324 Eigenvalues --- 0.01331 0.01337 0.01339 0.01350 0.01367 Eigenvalues --- 0.01397 0.01478 0.01501 0.01618 0.01806 Eigenvalues --- 0.02273 0.02433 0.02645 0.02722 0.02887 Eigenvalues --- 0.02949 0.03060 0.03096 0.03257 0.03464 Eigenvalues --- 0.03537 0.04002 0.04072 0.04193 0.04337 Eigenvalues --- 0.04403 0.04452 0.04512 0.04581 0.04644 Eigenvalues --- 0.04662 0.04739 0.04803 0.04856 0.04894 Eigenvalues --- 0.04946 0.04982 0.05014 0.05113 0.05114 Eigenvalues --- 0.05153 0.05226 0.05315 0.05367 0.05507 Eigenvalues --- 0.05553 0.05624 0.05736 0.05850 0.05892 Eigenvalues --- 0.05937 0.06002 0.06087 0.06130 0.06222 Eigenvalues --- 0.06249 0.06363 0.06421 0.06470 0.06522 Eigenvalues --- 0.06544 0.06604 0.06724 0.06854 0.06889 Eigenvalues --- 0.06911 0.06996 0.07120 0.07194 0.07252 Eigenvalues --- 0.07357 0.07463 0.07758 0.07938 0.08067 Eigenvalues --- 0.08354 0.08601 0.08964 0.09001 0.09304 Eigenvalues --- 0.09770 0.09909 0.10369 0.10613 0.10730 Eigenvalues --- 0.10930 0.11072 0.11243 0.11313 0.11535 Eigenvalues --- 0.11598 0.12333 0.12703 0.13681 0.13787 Eigenvalues --- 0.13928 0.13948 0.14873 0.15173 0.15513 Eigenvalues --- 0.15756 0.15902 0.15986 0.15996 0.16000 Eigenvalues --- 0.16002 0.16004 0.16011 0.16037 0.16118 Eigenvalues --- 0.16151 0.16210 0.16309 0.16610 0.16665 Eigenvalues --- 0.16926 0.17132 0.17170 0.17522 0.17678 Eigenvalues --- 0.18070 0.18318 0.18678 0.18846 0.18972 Eigenvalues --- 0.19445 0.19585 0.19865 0.19999 0.20684 Eigenvalues --- 0.20854 0.21540 0.21838 0.22711 0.22879 Eigenvalues --- 0.23424 0.24694 0.25261 0.25293 0.25718 Eigenvalues --- 0.25916 0.26218 0.26246 0.26557 0.26848 Eigenvalues --- 0.26919 0.27013 0.27134 0.27404 0.27424 Eigenvalues --- 0.27528 0.27813 0.27984 0.28279 0.28488 Eigenvalues --- 0.29353 0.31283 0.32127 0.33970 0.34174 Eigenvalues --- 0.34201 0.34241 0.34283 0.34288 0.34296 Eigenvalues --- 0.34303 0.34318 0.34324 0.34373 0.34393 Eigenvalues --- 0.34404 0.34421 0.34430 0.34462 0.34505 Eigenvalues --- 0.34526 0.34564 0.34578 0.34595 0.34605 Eigenvalues --- 0.34630 0.34699 0.34734 0.34795 0.34883 Eigenvalues --- 0.35327 0.35599 0.36951 0.37424 0.37772 Eigenvalues --- 0.37928 0.38208 0.38321 0.38691 0.38806 Eigenvalues --- 0.38897 0.39024 0.39353 0.40388 0.40903 Eigenvalues --- 0.41097 0.41172 0.41361 0.41395 0.41424 Eigenvalues --- 0.41466 0.41520 0.41695 0.41877 0.41977 Eigenvalues --- 0.42325 0.42528 0.44536 0.46093 0.48460 Eigenvalues --- 0.51000 0.51116 0.51213 0.51237 0.51310 Eigenvalues --- 0.51345 0.51350 0.51371 0.51393 0.51425 Eigenvalues --- 0.51474 0.51492 0.51748 0.52150 0.60693 Eigenvalues --- 0.78272 1.01069 2.64766 7.28554 19.54971 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.25410 -0.15002 0.12482 -0.26096 -0.04570 DIIS coeff's: 0.06278 0.02486 -0.03426 0.07492 -0.08027 DIIS coeff's: 0.01706 0.09734 -0.10218 -0.01586 0.06665 DIIS coeff's: -0.02062 -0.01232 -0.00036 Cosine: 0.533 > 0.000 Length: 1.163 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01763494 RMS(Int)= 0.00006532 Iteration 2 RMS(Cart)= 0.00010452 RMS(Int)= 0.00001717 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001717 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93146 0.00121 -0.00070 -0.00044 -0.00115 2.93032 R2 2.71342 0.00012 -0.00024 -0.00025 -0.00050 2.71292 R3 2.93330 0.00044 -0.00017 0.00001 -0.00017 2.93313 R4 2.08193 0.00003 -0.00015 0.00022 0.00007 2.08200 R5 2.71299 -0.00000 0.00002 0.00016 0.00018 2.71317 R6 2.89308 -0.00024 0.00028 -0.00003 0.00025 2.89333 R7 2.06075 0.00000 0.00002 0.00005 0.00007 2.06082 R8 2.63632 0.00058 -0.00024 -0.00054 -0.00078 2.63553 R9 2.88390 -0.00016 -0.00009 0.00041 0.00033 2.88423 R10 2.70428 0.00007 0.00017 -0.00022 -0.00005 2.70423 R11 2.06033 -0.00004 0.00000 0.00006 0.00006 2.06040 R12 2.65869 -0.00036 -0.00002 -0.00021 -0.00023 2.65846 R13 2.68935 -0.00062 0.00007 -0.00004 0.00003 2.68938 R14 2.06998 -0.00003 -0.00001 -0.00011 -0.00013 2.06985 R15 2.07654 -0.00000 -0.00008 -0.00001 -0.00009 2.07645 R16 2.69984 0.00019 -0.00034 0.00004 -0.00028 2.69956 R17 2.94231 0.00010 0.00022 -0.00003 0.00022 2.94253 R18 2.08413 0.00002 -0.00018 0.00004 -0.00014 2.08399 R19 2.89379 -0.00060 -0.00021 0.00042 0.00021 2.89400 R20 2.67575 0.00000 0.00016 -0.00009 0.00007 2.67582 R21 2.09108 -0.00002 0.00004 -0.00007 -0.00003 2.09106 R22 1.83451 0.00007 -0.00003 0.00019 0.00016 1.83467 R23 2.66129 0.00018 0.00017 0.00052 0.00070 2.66199 R24 2.06741 0.00002 -0.00001 0.00004 0.00003 2.06744 R25 2.64170 0.00010 -0.00006 0.00048 0.00042 2.64212 R26 2.71652 0.00070 -0.00073 -0.00057 -0.00131 2.71521 R27 2.89236 -0.00023 -0.00036 0.00016 -0.00020 2.89216 R28 2.69066 0.00000 -0.00010 0.00001 -0.00010 2.69056 R29 2.07235 -0.00009 0.00020 -0.00003 0.00017 2.07252 R30 1.83427 0.00001 -0.00010 0.00006 -0.00004 1.83423 R31 2.70451 0.00014 0.00005 0.00034 0.00039 2.70490 R32 2.68026 -0.00003 0.00041 0.00045 0.00086 2.68112 R33 2.90099 -0.00007 0.00031 0.00021 0.00053 2.90152 R34 2.07200 -0.00005 0.00003 -0.00027 -0.00023 2.07177 R35 2.90925 -0.00010 0.00007 0.00017 0.00020 2.90945 R36 2.88379 0.00061 -0.00053 0.00046 -0.00007 2.88373 R37 2.07264 -0.00006 0.00009 -0.00018 -0.00009 2.07255 R38 2.87974 -0.00039 -0.00035 -0.00013 -0.00047 2.87926 R39 2.68049 0.00000 0.00009 -0.00004 0.00005 2.68054 R40 2.08223 -0.00001 -0.00004 0.00002 -0.00002 2.08221 R41 1.83497 0.00001 -0.00006 0.00010 0.00005 1.83501 R42 2.91002 0.00024 -0.00051 0.00034 -0.00018 2.90984 R43 2.90879 -0.00009 0.00006 -0.00025 -0.00019 2.90860 R44 2.07200 -0.00006 0.00005 -0.00015 -0.00010 2.07190 R45 2.72284 -0.00052 0.00040 0.00046 0.00086 2.72370 R46 2.88465 0.00055 -0.00010 0.00049 0.00039 2.88504 R47 2.66816 0.00009 0.00018 0.00043 0.00061 2.66877 R48 2.08663 -0.00008 0.00004 -0.00035 -0.00031 2.08632 R49 2.70410 -0.00009 0.00007 -0.00036 -0.00029 2.70381 R50 2.08014 0.00002 0.00007 0.00013 0.00020 2.08034 R51 2.68700 -0.00044 -0.00055 -0.00000 -0.00055 2.68645 R52 2.07647 -0.00002 0.00006 -0.00006 -0.00000 2.07647 R53 2.08303 -0.00005 0.00024 -0.00012 0.00013 2.08316 R54 1.83785 0.00002 -0.00008 0.00010 0.00002 1.83787 R55 2.72451 0.00010 -0.00016 0.00018 0.00002 2.72453 R56 2.87502 0.00025 -0.00042 0.00051 0.00009 2.87511 R57 2.07584 -0.00002 0.00010 0.00002 0.00012 2.07596 R58 2.89335 0.00003 -0.00012 0.00011 -0.00000 2.89334 R59 2.69934 -0.00000 -0.00002 -0.00007 -0.00009 2.69926 R60 2.06687 -0.00000 0.00001 0.00005 0.00006 2.06693 R61 2.92898 -0.00050 -0.00111 -0.00013 -0.00125 2.92773 R62 2.86397 -0.00006 -0.00014 0.00015 0.00001 2.86398 R63 2.07386 -0.00006 -0.00009 -0.00014 -0.00022 2.07364 R64 2.89285 0.00028 0.00030 -0.00007 0.00024 2.89309 R65 2.73512 -0.00017 -0.00065 0.00010 -0.00055 2.73457 R66 2.06634 0.00006 0.00033 -0.00016 0.00017 2.06650 R67 1.83740 -0.00002 -0.00007 -0.00005 -0.00012 1.83729 R68 1.82961 0.00001 -0.00002 0.00007 0.00005 1.82966 R69 1.84952 0.00043 -0.00066 0.00028 -0.00038 1.84914 R70 2.65623 0.00004 -0.00014 0.00016 0.00002 2.65624 R71 2.67829 -0.00002 0.00043 -0.00027 0.00016 2.67844 R72 2.08096 0.00005 0.00010 0.00022 0.00032 2.08128 R73 2.07696 -0.00005 -0.00002 -0.00017 -0.00019 2.07677 R74 2.90773 -0.00007 -0.00018 0.00005 -0.00013 2.90760 R75 2.67464 -0.00000 0.00008 0.00004 0.00013 2.67477 R76 2.09111 -0.00001 0.00001 -0.00002 -0.00001 2.09110 R77 1.83571 0.00000 -0.00008 0.00005 -0.00003 1.83568 R78 2.66389 0.00015 0.00086 0.00013 0.00099 2.66488 R79 2.08441 -0.00001 -0.00003 -0.00002 -0.00005 2.08436 R80 2.70656 -0.00015 0.00071 -0.00051 0.00020 2.70676 R81 2.07799 0.00004 -0.00005 0.00006 0.00001 2.07800 R82 2.07185 -0.00001 0.00008 -0.00007 0.00002 2.07187 R83 1.83723 0.00009 -0.00003 0.00003 0.00000 1.83723 R84 2.66485 0.00001 -0.00002 0.00020 0.00017 2.66502 R85 2.08163 -0.00001 0.00002 -0.00008 -0.00007 2.08156 R86 1.84770 0.00021 0.00008 0.00030 0.00038 1.84808 R87 1.83268 0.00000 -0.00008 0.00005 -0.00003 1.83265 R88 1.85262 0.00035 -0.00011 0.00083 0.00072 1.85334 R89 1.83009 -0.00008 0.00011 -0.00005 0.00006 1.83015 R90 1.83561 0.00000 -0.00006 0.00006 -0.00000 1.83561 A1 1.80790 0.00134 -0.00075 -0.00077 -0.00153 1.80638 A2 2.01249 -0.00071 -0.00089 0.00025 -0.00067 2.01182 A3 1.91840 0.00030 0.00064 -0.00022 0.00043 1.91883 A4 1.94150 -0.00002 0.00035 -0.00076 -0.00039 1.94111 A5 1.90234 -0.00087 -0.00027 0.00115 0.00088 1.90321 A6 1.87902 -0.00006 0.00088 0.00038 0.00128 1.88030 A7 2.00345 -0.00024 -0.00070 -0.00049 -0.00122 2.00223 A8 1.98703 0.00089 0.00126 0.00044 0.00170 1.98874 A9 1.87822 0.00056 -0.00060 0.00016 -0.00044 1.87778 A10 1.77760 -0.00009 0.00002 0.00008 0.00012 1.77772 A11 1.90537 -0.00035 0.00013 0.00003 0.00016 1.90553 A12 1.90932 -0.00089 -0.00008 -0.00023 -0.00031 1.90901 A13 2.07242 -0.00222 0.00132 0.00108 0.00241 2.07483 A14 1.98156 0.00047 -0.00018 0.00019 -0.00001 1.98155 A15 1.92560 -0.00008 0.00054 -0.00060 -0.00005 1.92555 A16 1.87840 -0.00011 -0.00038 0.00054 0.00017 1.87857 A17 1.95104 -0.00053 0.00013 -0.00047 -0.00034 1.95070 A18 1.87410 0.00010 -0.00018 0.00084 0.00066 1.87476 A19 1.84573 0.00014 0.00004 -0.00046 -0.00042 1.84531 A20 2.03310 0.00042 0.00013 -0.00047 -0.00035 2.03274 A21 1.94690 -0.00122 -0.00004 0.00116 0.00112 1.94801 A22 1.88416 0.00007 -0.00081 -0.00008 -0.00089 1.88326 A23 1.90001 0.00050 0.00051 -0.00113 -0.00062 1.89939 A24 1.93847 -0.00083 -0.00071 0.00055 -0.00017 1.93830 A25 1.89950 0.00161 0.00049 -0.00047 0.00002 1.89952 A26 1.89377 -0.00010 0.00062 -0.00011 0.00052 1.89429 A27 1.82040 0.00139 -0.00162 0.00053 -0.00107 1.81932 A28 1.97760 -0.00169 -0.00067 0.00014 -0.00050 1.97710 A29 1.92098 0.00028 0.00066 0.00074 0.00139 1.92237 A30 1.94090 0.00033 0.00016 -0.00028 -0.00017 1.94073 A31 1.91737 -0.00081 0.00050 -0.00029 0.00022 1.91759 A32 1.88614 0.00049 0.00095 -0.00079 0.00015 1.88629 A33 1.90437 0.00005 0.00034 -0.00025 0.00008 1.90446 A34 1.88711 0.00018 -0.00012 0.00098 0.00087 1.88798 A35 1.91359 -0.00015 -0.00030 0.00015 -0.00014 1.91345 A36 1.98085 -0.00007 0.00013 -0.00016 -0.00003 1.98082 A37 1.84643 0.00001 -0.00022 0.00021 -0.00001 1.84642 A38 1.93083 -0.00002 0.00016 -0.00096 -0.00080 1.93003 A39 1.88469 0.00003 -0.00014 -0.00020 -0.00035 1.88434 A40 1.89997 -0.00005 0.00060 0.00021 0.00081 1.90078 A41 1.99244 0.00011 0.00077 -0.00042 0.00035 1.99278 A42 1.82932 0.00001 -0.00032 -0.00008 -0.00039 1.82893 A43 1.87407 0.00010 -0.00036 0.00035 -0.00002 1.87405 A44 1.94121 -0.00005 -0.00009 0.00013 0.00004 1.94124 A45 1.92775 -0.00013 -0.00057 -0.00019 -0.00076 1.92699 A46 2.01391 -0.00313 -0.00038 0.00037 -0.00002 2.01389 A47 2.02051 -0.00067 0.00127 -0.00027 0.00084 2.02135 A48 1.92803 0.00018 0.00086 -0.00093 -0.00014 1.92789 A49 1.92205 -0.00028 -0.00024 0.00067 0.00045 1.92250 A50 1.87141 0.00016 -0.00009 -0.00015 -0.00022 1.87119 A51 1.93165 0.00013 -0.00044 0.00014 -0.00026 1.93139 A52 1.88364 -0.00021 -0.00021 0.00091 0.00071 1.88435 A53 1.92581 0.00003 0.00012 -0.00066 -0.00055 1.92526 A54 1.88402 0.00003 0.00007 0.00004 0.00012 1.88413 A55 2.04398 0.00010 -0.00061 0.00000 -0.00060 2.04338 A56 1.96683 -0.00054 -0.00052 0.00031 -0.00021 1.96662 A57 1.89069 0.00050 0.00104 0.00032 0.00135 1.89204 A58 1.93680 -0.00016 -0.00000 -0.00056 -0.00056 1.93624 A59 1.91694 0.00012 -0.00019 0.00029 0.00012 1.91706 A60 1.82805 -0.00034 0.00025 -0.00028 -0.00003 1.82801 A61 1.92433 0.00041 -0.00062 -0.00010 -0.00074 1.92358 A62 1.96656 0.00008 0.00070 -0.00075 -0.00017 1.96639 A63 1.93265 0.00127 0.00047 -0.00211 -0.00159 1.93106 A64 1.84520 -0.00037 -0.00081 0.00104 0.00026 1.84546 A65 1.99034 -0.00160 -0.00119 0.00133 0.00019 1.99053 A66 1.85037 0.00020 0.00026 0.00015 0.00043 1.85079 A67 1.86788 0.00047 0.00058 0.00054 0.00109 1.86897 A68 1.93254 -0.00034 0.00013 -0.00048 -0.00042 1.93212 A69 1.89222 0.00017 -0.00020 -0.00002 -0.00016 1.89206 A70 1.87821 0.00007 0.00007 -0.00010 -0.00004 1.87816 A71 1.95431 -0.00011 -0.00004 0.00018 0.00015 1.95446 A72 1.87478 0.00029 -0.00004 0.00040 0.00038 1.87516 A73 1.93055 -0.00007 0.00010 0.00000 0.00009 1.93064 A74 1.84752 -0.00003 -0.00047 -0.00007 -0.00054 1.84698 A75 1.86155 0.00016 0.00001 0.00066 0.00068 1.86223 A76 1.92445 -0.00020 0.00031 -0.00107 -0.00077 1.92368 A77 1.92029 0.00003 -0.00008 -0.00009 -0.00016 1.92012 A78 1.92542 -0.00007 -0.00019 -0.00026 -0.00045 1.92497 A79 1.89542 0.00016 0.00011 0.00080 0.00091 1.89633 A80 1.93512 -0.00008 -0.00016 0.00000 -0.00016 1.93496 A81 2.00631 0.00032 -0.00114 -0.00043 -0.00153 2.00478 A82 1.89696 -0.00051 0.00141 -0.00043 0.00101 1.89797 A83 1.92322 0.00018 -0.00014 -0.00103 -0.00119 1.92203 A84 1.86077 0.00009 -0.00044 0.00071 0.00027 1.86105 A85 1.95515 0.00027 -0.00015 0.00003 -0.00012 1.95503 A86 1.89500 0.00007 -0.00053 0.00091 0.00037 1.89538 A87 1.92990 -0.00011 -0.00017 -0.00013 -0.00029 1.92961 A88 1.87987 0.00048 0.00023 -0.00044 -0.00032 1.87955 A89 1.93759 -0.00017 0.00037 -0.00002 0.00041 1.93800 A90 1.95423 -0.00011 -0.00046 0.00005 -0.00042 1.95382 A91 1.86415 -0.00004 -0.00016 0.00077 0.00064 1.86479 A92 1.91020 -0.00023 -0.00023 -0.00007 -0.00027 1.90993 A93 1.91513 0.00007 0.00026 -0.00024 -0.00000 1.91512 A94 1.89514 0.00163 -0.00152 -0.00069 -0.00222 1.89292 A95 1.91817 -0.00022 -0.00009 -0.00172 -0.00181 1.91636 A96 1.90967 -0.00048 -0.00013 0.00286 0.00273 1.91240 A97 1.95129 -0.00042 -0.00000 -0.00063 -0.00064 1.95065 A98 1.90732 -0.00068 0.00158 0.00032 0.00190 1.90922 A99 1.88200 0.00013 0.00019 -0.00003 0.00017 1.88216 A100 1.84320 -0.00002 0.00006 -0.00011 -0.00005 1.84314 A101 1.91340 -0.00001 0.00007 -0.00008 -0.00001 1.91339 A102 1.99219 0.00071 0.00043 0.00130 0.00174 1.99392 A103 1.88963 -0.00028 -0.00048 -0.00011 -0.00059 1.88904 A104 1.87555 -0.00038 0.00035 -0.00121 -0.00086 1.87469 A105 1.90681 0.00010 0.00009 -0.00004 0.00005 1.90685 A106 1.88492 -0.00015 -0.00047 0.00010 -0.00037 1.88455 A107 1.92468 0.00008 0.00001 0.00025 0.00027 1.92495 A108 1.95894 -0.00015 0.00000 -0.00042 -0.00042 1.95853 A109 1.89588 0.00000 -0.00010 -0.00033 -0.00044 1.89545 A110 1.95144 0.00003 0.00009 0.00034 0.00043 1.95187 A111 1.89685 0.00001 -0.00009 -0.00008 -0.00017 1.89668 A112 1.83216 0.00003 0.00008 0.00022 0.00030 1.83245 A113 1.91054 -0.00011 -0.00188 -0.00053 -0.00239 1.90815 A114 1.87587 -0.00016 0.00064 -0.00044 0.00018 1.87606 A115 1.92590 0.00007 0.00013 -0.00014 0.00001 1.92590 A116 1.93700 0.00048 0.00123 0.00036 0.00160 1.93861 A117 1.90546 -0.00008 0.00092 0.00074 0.00166 1.90712 A118 1.90905 -0.00020 -0.00108 -0.00001 -0.00109 1.90796 A119 1.91530 0.00012 0.00034 -0.00007 0.00032 1.91562 A120 1.92061 0.00015 0.00005 0.00043 0.00047 1.92108 A121 1.89741 -0.00006 -0.00026 0.00027 -0.00001 1.89740 A122 1.98256 -0.00029 -0.00140 -0.00134 -0.00276 1.97980 A123 1.91102 0.00000 0.00026 -0.00064 -0.00038 1.91064 A124 1.83389 0.00007 0.00106 0.00145 0.00251 1.83640 A125 1.84016 0.00010 -0.00018 0.00017 -0.00001 1.84015 A126 1.90105 -0.00003 0.00013 -0.00004 0.00009 1.90114 A127 1.94542 -0.00090 -0.00029 -0.00133 -0.00162 1.94380 A128 2.00317 0.00001 0.00005 0.00061 0.00066 2.00383 A129 1.91058 0.00056 0.00086 0.00008 0.00095 1.91153 A130 1.87655 -0.00037 -0.00091 -0.00072 -0.00163 1.87492 A131 1.89015 0.00002 -0.00016 0.00087 0.00071 1.89086 A132 1.94491 -0.00017 0.00020 -0.00007 0.00014 1.94505 A133 1.95769 -0.00012 0.00002 0.00008 0.00010 1.95779 A134 1.88135 0.00006 -0.00009 -0.00025 -0.00035 1.88100 A135 1.92694 -0.00005 0.00012 -0.00038 -0.00026 1.92668 A136 1.89087 0.00004 -0.00018 0.00026 0.00007 1.89094 A137 1.88783 0.00001 -0.00008 0.00036 0.00028 1.88811 A138 1.97999 0.00000 0.00017 0.00003 0.00019 1.98019 A139 1.84408 0.00002 -0.00006 0.00014 0.00008 1.84416 A140 1.93222 -0.00003 0.00004 -0.00040 -0.00036 1.93186 A141 1.88346 0.00001 0.00014 0.00015 0.00029 1.88375 A142 1.87107 -0.00002 -0.00009 0.00109 0.00101 1.87208 A143 1.98451 -0.00040 0.00193 -0.00016 0.00178 1.98629 A144 1.86938 0.00024 -0.00091 0.00120 0.00029 1.86967 A145 1.98883 0.00030 -0.00113 -0.00255 -0.00371 1.98512 A146 1.89419 -0.00012 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D250 -1.08687 -0.00006 -0.00043 -0.00060 -0.00103 -1.08790 D251 3.01930 -0.00002 -0.00044 -0.00082 -0.00126 3.01804 D252 0.91383 0.00001 -0.00045 -0.00041 -0.00086 0.91297 D253 2.85008 -0.00009 -0.00258 -0.00920 -0.01178 2.83831 D254 0.70394 -0.00006 -0.00270 -0.00892 -0.01162 0.69232 D255 -1.36573 -0.00007 -0.00276 -0.00884 -0.01160 -1.37734 D256 1.60253 -0.00012 0.00468 -0.00483 -0.00013 1.60240 D257 -0.54884 -0.00001 0.00418 -0.00410 0.00006 -0.54878 D258 -2.63124 -0.00004 0.00450 -0.00281 0.00168 -2.62955 D259 -3.08567 0.00003 -0.00073 0.00260 0.00186 -3.08381 D260 -0.99228 0.00001 0.00065 0.00325 0.00390 -0.98838 D261 1.12030 0.00013 0.00010 0.00286 0.00297 1.12327 D262 0.97060 -0.00002 -0.00010 0.00075 0.00065 0.97124 D263 3.12535 0.00003 -0.00009 0.00096 0.00087 3.12622 D264 -1.05970 0.00002 0.00002 0.00076 0.00078 -1.05892 Item Value Threshold Converged? Maximum Force 0.003129 0.002500 NO RMS Force 0.000465 0.001667 YES Maximum Displacement 0.100212 0.010000 NO RMS Displacement 0.017626 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079580 0.574789 1.619969 2 6 0 -0.642549 -0.789962 1.476717 3 8 0 0.778802 0.716307 0.374154 4 6 0 -0.848128 1.790694 1.884720 5 8 0 -1.886907 -0.888177 2.186149 6 6 0 0.142132 -1.971724 2.052851 7 6 0 1.701387 1.752717 0.233506 8 6 0 -2.097010 1.440627 2.689231 9 8 0 -0.109531 2.857269 2.488627 10 6 0 -2.762154 0.207212 2.071512 11 8 0 1.501503 -1.953462 1.631946 12 8 0 2.700521 1.218120 -0.636369 13 6 0 1.080379 3.053803 -0.354835 14 8 0 -2.937284 2.579969 2.718440 15 8 0 -3.106082 0.534578 0.745286 16 6 0 2.020445 -3.187165 1.227604 17 6 0 3.838090 2.062451 -0.876184 18 6 0 2.111847 3.803763 -1.200973 19 8 0 -0.072446 2.740335 -1.129359 20 6 0 -3.980044 -0.366488 0.057461 21 8 0 1.700609 -3.500410 -0.118700 22 6 0 3.545004 -3.154053 1.406863 23 6 0 3.520982 3.555856 -0.677175 24 6 0 5.047747 1.572788 -0.085205 25 8 0 1.778332 5.182469 -1.195698 26 6 0 -3.663963 -0.230194 -1.443395 27 6 0 -5.448656 0.005195 0.329596 28 6 0 2.217122 -2.574878 -1.095431 29 6 0 4.133259 -2.148122 0.420527 30 8 0 3.870245 -2.836613 2.743990 31 8 0 4.401433 4.375591 -1.451780 32 8 0 5.542741 0.392754 -0.704451 33 8 0 -4.591589 -1.026205 -2.207949 34 6 0 -2.259902 -0.671687 -1.828739 35 6 0 -6.378424 -0.806065 -0.576841 36 8 0 -5.794870 -0.135752 1.708202 37 6 0 3.763842 -2.549322 -1.009997 38 6 0 1.754394 -3.046664 -2.459322 39 8 0 5.559029 -2.020453 0.632431 40 6 0 -5.942945 -0.674616 -2.046699 41 8 0 -2.009997 -1.965298 -1.306186 42 8 0 -7.708786 -0.382903 -0.343371 43 8 0 4.375455 -1.751768 -1.999179 44 8 0 0.358323 -2.765318 -2.612533 45 8 0 -6.230279 0.639670 -2.469728 46 1 0 0.813158 0.527429 2.440620 47 1 0 -0.821675 -0.958094 0.414212 48 1 0 -1.178753 2.170633 0.917703 49 1 0 -0.356010 -2.893855 1.734648 50 1 0 0.109698 -1.917860 3.149862 51 1 0 2.148291 1.998630 1.211244 52 1 0 -1.807372 1.144459 3.715303 53 1 0 -0.051233 2.679277 3.441256 54 1 0 -3.652621 -0.086633 2.635122 55 1 0 0.807195 3.694782 0.492123 56 1 0 -3.845963 2.277586 2.876544 57 1 0 1.587685 -4.005647 1.814759 58 1 0 4.078491 1.942730 -1.939542 59 1 0 2.063388 3.396768 -2.223762 60 1 0 -0.463899 3.593291 -1.378684 61 1 0 -3.774537 -1.398070 0.366812 62 1 0 3.915731 -4.160786 1.146213 63 1 0 3.574978 3.850298 0.382212 64 1 0 4.761366 1.394698 0.960584 65 1 0 5.832352 2.347079 -0.093337 66 1 0 2.520311 5.632796 -1.634502 67 1 0 -3.776184 0.826031 -1.723776 68 1 0 -5.585901 1.068000 0.110633 69 1 0 1.827406 -1.566225 -0.908740 70 1 0 3.720787 -1.159384 0.639861 71 1 0 4.820399 -2.630620 2.737228 72 1 0 5.208297 4.538757 -0.942087 73 1 0 5.771509 -0.289073 -0.040913 74 1 0 -2.201804 -0.663578 -2.928543 75 1 0 -1.546814 0.073654 -1.449626 76 1 0 -6.258801 -1.876794 -0.324434 77 1 0 -5.955268 -1.078025 1.881447 78 1 0 4.115956 -3.579481 -1.187164 79 1 0 1.942168 -4.126557 -2.547389 80 1 0 2.339767 -2.516394 -3.219724 81 1 0 6.008114 -2.636810 0.029403 82 1 0 -6.485890 -1.406768 -2.665167 83 1 0 -1.127861 -2.252811 -1.615350 84 1 0 -8.256908 -0.679512 -1.086400 85 1 0 4.500932 -0.841708 -1.655806 86 1 0 0.067486 -3.119396 -3.465754 87 1 0 -5.936342 0.707834 -3.393037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0985179 0.0477698 0.0413443 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6943.6762732990 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32030323 A.U. after 10 cycles Convg = 0.2993D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004750865 RMS 0.000588469 Step number 36 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 9.84D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00160 0.00257 0.00275 0.00445 0.00471 Eigenvalues --- 0.00493 0.00519 0.00566 0.00656 0.00660 Eigenvalues --- 0.00751 0.00853 0.00963 0.01049 0.01139 Eigenvalues --- 0.01196 0.01249 0.01299 0.01304 0.01324 Eigenvalues --- 0.01331 0.01337 0.01339 0.01350 0.01375 Eigenvalues --- 0.01407 0.01473 0.01503 0.01613 0.01803 Eigenvalues --- 0.02248 0.02428 0.02640 0.02723 0.02934 Eigenvalues --- 0.02950 0.03080 0.03097 0.03260 0.03449 Eigenvalues --- 0.03569 0.04006 0.04083 0.04186 0.04335 Eigenvalues --- 0.04401 0.04464 0.04512 0.04571 0.04641 Eigenvalues --- 0.04657 0.04739 0.04804 0.04855 0.04892 Eigenvalues --- 0.04946 0.04990 0.05021 0.05106 0.05126 Eigenvalues --- 0.05152 0.05228 0.05314 0.05370 0.05514 Eigenvalues --- 0.05549 0.05624 0.05734 0.05825 0.05888 Eigenvalues --- 0.05934 0.05993 0.06087 0.06131 0.06232 Eigenvalues --- 0.06286 0.06337 0.06412 0.06464 0.06537 Eigenvalues --- 0.06559 0.06605 0.06722 0.06874 0.06902 Eigenvalues --- 0.06910 0.06998 0.07109 0.07194 0.07251 Eigenvalues --- 0.07361 0.07457 0.07762 0.07978 0.08099 Eigenvalues --- 0.08341 0.08612 0.08938 0.08995 0.09264 Eigenvalues --- 0.09820 0.09911 0.10346 0.10655 0.10751 Eigenvalues --- 0.10916 0.11068 0.11235 0.11327 0.11517 Eigenvalues --- 0.11560 0.12351 0.12676 0.13606 0.13768 Eigenvalues --- 0.13899 0.13969 0.14829 0.15170 0.15496 Eigenvalues --- 0.15768 0.15869 0.15996 0.15998 0.16002 Eigenvalues --- 0.16002 0.16004 0.16017 0.16038 0.16116 Eigenvalues --- 0.16145 0.16214 0.16321 0.16617 0.16695 Eigenvalues --- 0.16922 0.17086 0.17142 0.17519 0.17697 Eigenvalues --- 0.18101 0.18338 0.18626 0.18864 0.18958 Eigenvalues --- 0.19470 0.19596 0.19850 0.20049 0.20676 Eigenvalues --- 0.20829 0.21462 0.21827 0.22839 0.22997 Eigenvalues --- 0.23447 0.24692 0.25189 0.25284 0.25694 Eigenvalues --- 0.25938 0.26218 0.26369 0.26555 0.26879 Eigenvalues --- 0.26917 0.27017 0.27130 0.27363 0.27426 Eigenvalues --- 0.27610 0.27826 0.28071 0.28250 0.28505 Eigenvalues --- 0.29476 0.31236 0.32181 0.33984 0.34181 Eigenvalues --- 0.34202 0.34273 0.34282 0.34289 0.34296 Eigenvalues --- 0.34311 0.34318 0.34341 0.34379 0.34390 Eigenvalues --- 0.34396 0.34416 0.34443 0.34461 0.34507 Eigenvalues --- 0.34520 0.34567 0.34587 0.34597 0.34627 Eigenvalues --- 0.34635 0.34732 0.34753 0.34798 0.34888 Eigenvalues --- 0.35302 0.35586 0.36896 0.37583 0.37786 Eigenvalues --- 0.37930 0.38197 0.38462 0.38692 0.38805 Eigenvalues --- 0.38936 0.39055 0.39374 0.40293 0.40919 Eigenvalues --- 0.41114 0.41168 0.41359 0.41421 0.41430 Eigenvalues --- 0.41450 0.41533 0.41673 0.41875 0.41979 Eigenvalues --- 0.42269 0.42587 0.44456 0.46161 0.48559 Eigenvalues --- 0.51032 0.51121 0.51201 0.51237 0.51312 Eigenvalues --- 0.51343 0.51351 0.51367 0.51385 0.51411 Eigenvalues --- 0.51453 0.51481 0.51726 0.52090 0.60991 Eigenvalues --- 0.81144 1.00434 2.58434 7.51398 19.71040 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.93242 0.66654 -0.56023 -0.02587 -0.10726 DIIS coeff's: 0.05289 0.06310 -0.00484 -0.08801 0.11113 DIIS coeff's: -0.07165 0.01852 0.06407 -0.06284 -0.03596 DIIS coeff's: 0.07435 -0.01181 -0.02590 0.01134 Cosine: 0.538 > 0.000 Length: 0.883 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01002704 RMS(Int)= 0.00003284 Iteration 2 RMS(Cart)= 0.00004998 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001173 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93032 0.00204 -0.00072 0.00052 -0.00020 2.93012 R2 2.71292 0.00054 -0.00038 0.00007 -0.00031 2.71261 R3 2.93313 0.00045 -0.00031 0.00019 -0.00014 2.93300 R4 2.08200 0.00005 -0.00007 0.00027 0.00020 2.08220 R5 2.71317 0.00018 -0.00009 0.00019 0.00011 2.71327 R6 2.89333 0.00019 0.00005 -0.00018 -0.00013 2.89320 R7 2.06082 0.00004 0.00026 -0.00018 0.00009 2.06090 R8 2.63553 0.00102 -0.00053 -0.00010 -0.00062 2.63491 R9 2.88423 -0.00024 0.00004 0.00002 0.00006 2.88429 R10 2.70423 0.00008 0.00005 0.00006 0.00011 2.70434 R11 2.06040 -0.00004 0.00004 -0.00012 -0.00007 2.06033 R12 2.65846 -0.00025 -0.00012 0.00008 -0.00004 2.65842 R13 2.68938 -0.00086 -0.00021 -0.00028 -0.00050 2.68889 R14 2.06985 0.00002 -0.00001 0.00003 0.00002 2.06987 R15 2.07645 0.00003 -0.00012 0.00016 0.00004 2.07649 R16 2.69956 0.00098 -0.00020 0.00007 -0.00012 2.69944 R17 2.94253 0.00010 -0.00012 0.00046 0.00037 2.94290 R18 2.08399 0.00004 -0.00014 0.00019 0.00004 2.08403 R19 2.89400 -0.00093 -0.00029 0.00020 -0.00010 2.89391 R20 2.67582 -0.00002 0.00007 -0.00006 0.00001 2.67583 R21 2.09106 -0.00003 0.00006 -0.00011 -0.00005 2.09100 R22 1.83467 0.00002 -0.00003 0.00008 0.00006 1.83473 R23 2.66199 0.00002 -0.00009 0.00039 0.00029 2.66228 R24 2.06744 -0.00004 -0.00007 0.00001 -0.00006 2.06739 R25 2.64212 0.00024 -0.00019 0.00025 0.00006 2.64217 R26 2.71521 0.00165 -0.00048 0.00012 -0.00038 2.71482 R27 2.89216 -0.00063 -0.00017 -0.00008 -0.00023 2.89193 R28 2.69056 -0.00003 -0.00024 0.00010 -0.00013 2.69043 R29 2.07252 -0.00006 0.00034 -0.00028 0.00006 2.07258 R30 1.83423 -0.00000 -0.00009 0.00003 -0.00006 1.83417 R31 2.70490 0.00010 -0.00011 0.00030 0.00019 2.70509 R32 2.68112 -0.00027 -0.00001 0.00003 0.00002 2.68114 R33 2.90152 -0.00039 0.00035 -0.00021 0.00016 2.90168 R34 2.07177 0.00001 -0.00001 -0.00011 -0.00011 2.07165 R35 2.90945 -0.00020 0.00009 -0.00009 -0.00002 2.90943 R36 2.88373 0.00046 0.00007 0.00021 0.00028 2.88401 R37 2.07255 -0.00003 -0.00004 0.00003 -0.00001 2.07255 R38 2.87926 -0.00038 -0.00037 0.00007 -0.00031 2.87895 R39 2.68054 0.00001 0.00008 -0.00006 0.00002 2.68056 R40 2.08221 -0.00001 -0.00002 0.00003 0.00001 2.08222 R41 1.83501 0.00001 -0.00010 0.00012 0.00002 1.83503 R42 2.90984 -0.00002 -0.00052 0.00033 -0.00018 2.90966 R43 2.90860 0.00009 0.00008 -0.00002 0.00006 2.90866 R44 2.07190 -0.00002 -0.00002 -0.00001 -0.00003 2.07186 R45 2.72370 -0.00048 0.00026 0.00014 0.00040 2.72409 R46 2.88504 -0.00038 0.00009 -0.00029 -0.00019 2.88484 R47 2.66877 0.00008 0.00015 0.00026 0.00041 2.66918 R48 2.08632 -0.00006 -0.00008 -0.00021 -0.00029 2.08603 R49 2.70381 -0.00007 -0.00003 -0.00023 -0.00026 2.70355 R50 2.08034 -0.00000 0.00008 0.00003 0.00011 2.08046 R51 2.68645 -0.00012 -0.00019 0.00039 0.00019 2.68664 R52 2.07647 0.00000 -0.00007 0.00005 -0.00003 2.07644 R53 2.08316 -0.00005 0.00014 -0.00005 0.00009 2.08325 R54 1.83787 0.00001 -0.00009 0.00009 -0.00001 1.83787 R55 2.72453 0.00010 -0.00014 0.00031 0.00017 2.72469 R56 2.87511 0.00003 -0.00019 0.00030 0.00011 2.87522 R57 2.07596 -0.00003 0.00006 -0.00002 0.00004 2.07600 R58 2.89334 0.00000 -0.00019 0.00009 -0.00010 2.89325 R59 2.69926 -0.00000 0.00006 -0.00009 -0.00003 2.69923 R60 2.06693 -0.00001 0.00002 0.00000 0.00003 2.06695 R61 2.92773 -0.00038 -0.00068 0.00011 -0.00058 2.92715 R62 2.86398 -0.00008 -0.00025 0.00010 -0.00015 2.86383 R63 2.07364 -0.00004 -0.00008 -0.00006 -0.00014 2.07350 R64 2.89309 0.00035 0.00007 -0.00024 -0.00017 2.89292 R65 2.73457 -0.00006 -0.00037 0.00011 -0.00026 2.73432 R66 2.06650 -0.00003 0.00038 -0.00037 0.00001 2.06651 R67 1.83729 -0.00001 -0.00008 -0.00002 -0.00010 1.83719 R68 1.82966 -0.00001 -0.00005 0.00005 -0.00000 1.82966 R69 1.84914 0.00035 -0.00034 0.00028 -0.00005 1.84909 R70 2.65624 -0.00005 -0.00020 0.00003 -0.00017 2.65607 R71 2.67844 -0.00016 0.00015 -0.00036 -0.00021 2.67823 R72 2.08128 0.00002 0.00020 0.00004 0.00024 2.08152 R73 2.07677 0.00001 0.00000 -0.00005 -0.00005 2.07672 R74 2.90760 -0.00003 -0.00018 0.00008 -0.00011 2.90750 R75 2.67477 0.00001 0.00008 0.00002 0.00009 2.67487 R76 2.09110 -0.00001 0.00004 -0.00005 -0.00001 2.09109 R77 1.83568 0.00001 -0.00010 0.00006 -0.00004 1.83564 R78 2.66488 0.00002 0.00041 0.00076 0.00117 2.66605 R79 2.08436 -0.00000 0.00007 -0.00011 -0.00005 2.08431 R80 2.70676 -0.00026 0.00015 -0.00038 -0.00023 2.70652 R81 2.07800 0.00001 0.00007 -0.00002 0.00005 2.07805 R82 2.07187 0.00002 0.00012 -0.00004 0.00008 2.07195 R83 1.83723 -0.00004 -0.00009 0.00002 -0.00007 1.83716 R84 2.66502 0.00001 -0.00006 0.00017 0.00010 2.66513 R85 2.08156 -0.00001 0.00002 -0.00004 -0.00002 2.08154 R86 1.84808 0.00009 0.00009 0.00006 0.00015 1.84823 R87 1.83265 -0.00001 -0.00010 0.00004 -0.00006 1.83259 R88 1.85334 0.00011 0.00043 -0.00025 0.00018 1.85352 R89 1.83015 -0.00008 -0.00011 0.00006 -0.00004 1.83011 R90 1.83561 0.00000 -0.00008 0.00005 -0.00003 1.83558 A1 1.80638 0.00286 -0.00057 0.00124 0.00067 1.80705 A2 2.01182 -0.00101 -0.00039 0.00001 -0.00039 2.01143 A3 1.91883 0.00045 0.00015 -0.00042 -0.00026 1.91858 A4 1.94111 -0.00175 0.00067 -0.00037 0.00031 1.94142 A5 1.90321 -0.00034 -0.00030 0.00021 -0.00010 1.90312 A6 1.88030 -0.00015 0.00040 -0.00062 -0.00021 1.88008 A7 2.00223 -0.00022 -0.00083 -0.00014 -0.00097 2.00126 A8 1.98874 0.00256 0.00043 -0.00028 0.00015 1.98889 A9 1.87778 -0.00010 -0.00024 0.00055 0.00031 1.87809 A10 1.77772 -0.00179 -0.00004 -0.00029 -0.00031 1.77741 A11 1.90553 -0.00005 0.00028 0.00018 0.00046 1.90598 A12 1.90901 -0.00053 0.00046 -0.00005 0.00041 1.90942 A13 2.07483 -0.00398 0.00116 -0.00010 0.00106 2.07589 A14 1.98155 0.00065 -0.00041 -0.00004 -0.00047 1.98108 A15 1.92555 -0.00022 0.00014 -0.00000 0.00015 1.92570 A16 1.87857 -0.00012 -0.00003 0.00021 0.00019 1.87876 A17 1.95070 -0.00058 0.00019 0.00015 0.00035 1.95105 A18 1.87476 0.00015 0.00004 0.00003 0.00008 1.87484 A19 1.84531 0.00012 0.00009 -0.00037 -0.00029 1.84502 A20 2.03274 0.00049 0.00010 -0.00002 0.00008 2.03283 A21 1.94801 0.00290 -0.00042 0.00024 -0.00018 1.94783 A22 1.88326 -0.00074 -0.00039 0.00002 -0.00037 1.88290 A23 1.89939 -0.00066 0.00045 -0.00032 0.00013 1.89952 A24 1.93830 -0.00183 -0.00019 0.00015 -0.00005 1.93825 A25 1.89952 0.00007 0.00009 0.00031 0.00040 1.89992 A26 1.89429 0.00022 0.00051 -0.00044 0.00007 1.89436 A27 1.81932 0.00285 -0.00071 0.00074 0.00003 1.81935 A28 1.97710 -0.00306 -0.00048 0.00073 0.00024 1.97734 A29 1.92237 0.00051 0.00015 0.00031 0.00046 1.92282 A30 1.94073 -0.00015 0.00030 -0.00057 -0.00024 1.94049 A31 1.91759 -0.00046 0.00037 -0.00057 -0.00021 1.91738 A32 1.88629 0.00037 0.00036 -0.00063 -0.00027 1.88602 A33 1.90446 0.00022 -0.00009 -0.00030 -0.00039 1.90406 A34 1.88798 0.00012 -0.00001 0.00066 0.00065 1.88863 A35 1.91345 -0.00021 0.00006 -0.00023 -0.00017 1.91328 A36 1.98082 -0.00016 0.00001 -0.00008 -0.00007 1.98075 A37 1.84642 -0.00001 -0.00002 0.00023 0.00021 1.84663 A38 1.93003 0.00003 0.00006 -0.00032 -0.00026 1.92977 A39 1.88434 0.00002 -0.00030 0.00022 -0.00009 1.88426 A40 1.90078 0.00004 0.00072 -0.00035 0.00037 1.90114 A41 1.99278 -0.00005 0.00034 -0.00004 0.00030 1.99308 A42 1.82893 0.00011 -0.00040 0.00046 0.00005 1.82898 A43 1.87405 0.00006 -0.00061 -0.00006 -0.00068 1.87337 A44 1.94124 -0.00010 0.00016 -0.00008 0.00008 1.94132 A45 1.92699 -0.00007 -0.00015 0.00007 -0.00008 1.92691 A46 2.01389 -0.00475 0.00001 0.00072 0.00073 2.01462 A47 2.02135 -0.00066 0.00119 -0.00112 0.00000 2.02135 A48 1.92789 0.00059 0.00062 -0.00069 -0.00002 1.92787 A49 1.92250 -0.00044 -0.00010 0.00066 0.00055 1.92304 A50 1.87119 0.00005 -0.00015 0.00003 -0.00014 1.87106 A51 1.93139 0.00013 -0.00021 -0.00008 -0.00030 1.93109 A52 1.88435 -0.00046 -0.00010 0.00000 -0.00010 1.88424 A53 1.92526 0.00013 -0.00006 0.00007 0.00001 1.92527 A54 1.88413 0.00001 0.00003 0.00008 0.00010 1.88424 A55 2.04338 0.00014 -0.00021 0.00060 0.00039 2.04378 A56 1.96662 -0.00021 -0.00088 -0.00027 -0.00115 1.96547 A57 1.89204 0.00048 0.00003 0.00020 0.00023 1.89226 A58 1.93624 -0.00027 0.00027 0.00001 0.00029 1.93652 A59 1.91706 0.00014 -0.00032 0.00021 -0.00006 1.91700 A60 1.82801 -0.00015 0.00078 -0.00004 0.00072 1.82874 A61 1.92358 -0.00002 0.00013 -0.00012 -0.00002 1.92356 A62 1.96639 -0.00008 0.00062 -0.00048 0.00010 1.96649 A63 1.93106 0.00157 0.00029 -0.00083 -0.00051 1.93056 A64 1.84546 -0.00027 -0.00058 0.00030 -0.00027 1.84519 A65 1.99053 -0.00135 0.00022 0.00083 0.00108 1.99161 A66 1.85079 0.00001 -0.00040 0.00004 -0.00036 1.85043 A67 1.86897 0.00013 -0.00033 0.00019 -0.00015 1.86882 A68 1.93212 -0.00028 0.00042 -0.00075 -0.00032 1.93180 A69 1.89206 0.00007 -0.00022 0.00003 -0.00019 1.89187 A70 1.87816 0.00011 -0.00022 0.00011 -0.00011 1.87805 A71 1.95446 -0.00010 0.00007 0.00014 0.00021 1.95466 A72 1.87516 0.00027 -0.00016 0.00049 0.00031 1.87547 A73 1.93064 -0.00007 0.00011 -0.00003 0.00008 1.93071 A74 1.84698 0.00001 -0.00039 0.00025 -0.00014 1.84684 A75 1.86223 -0.00001 -0.00065 0.00015 -0.00050 1.86173 A76 1.92368 -0.00001 0.00025 -0.00011 0.00013 1.92381 A77 1.92012 0.00004 0.00013 -0.00012 0.00002 1.92014 A78 1.92497 -0.00008 -0.00017 -0.00042 -0.00058 1.92439 A79 1.89633 0.00007 0.00019 0.00043 0.00062 1.89695 A80 1.93496 -0.00001 0.00022 0.00008 0.00030 1.93525 A81 2.00478 0.00021 -0.00143 0.00020 -0.00115 2.00363 A82 1.89797 -0.00028 0.00027 -0.00061 -0.00027 1.89770 A83 1.92203 0.00001 -0.00009 -0.00053 -0.00063 1.92140 A84 1.86105 0.00015 0.00007 0.00048 0.00054 1.86158 A85 1.95503 0.00020 -0.00013 0.00034 0.00020 1.95523 A86 1.89538 -0.00002 0.00008 0.00007 0.00014 1.89551 A87 1.92961 -0.00007 -0.00021 0.00024 0.00004 1.92965 A88 1.87955 0.00048 0.00021 -0.00057 -0.00041 1.87914 A89 1.93800 -0.00020 0.00009 -0.00014 -0.00003 1.93797 A90 1.95382 -0.00006 -0.00026 0.00032 0.00007 1.95388 A91 1.86479 -0.00024 -0.00009 0.00033 0.00026 1.86505 A92 1.90993 -0.00006 0.00001 -0.00001 0.00001 1.90994 A93 1.91512 0.00008 0.00004 0.00006 0.00009 1.91521 A94 1.89292 0.00080 -0.00103 -0.00087 -0.00190 1.89101 A95 1.91636 0.00004 -0.00025 -0.00055 -0.00081 1.91555 A96 1.91240 -0.00037 0.00065 0.00108 0.00173 1.91412 A97 1.95065 0.00019 0.00014 0.00009 0.00022 1.95087 A98 1.90922 -0.00074 0.00064 0.00015 0.00080 1.91001 A99 1.88216 0.00006 -0.00010 0.00014 0.00005 1.88221 A100 1.84314 0.00003 -0.00002 0.00019 0.00017 1.84331 A101 1.91339 0.00002 0.00026 -0.00027 -0.00001 1.91339 A102 1.99392 0.00021 0.00036 0.00081 0.00117 1.99509 A103 1.88904 -0.00009 -0.00036 -0.00004 -0.00040 1.88864 A104 1.87469 -0.00017 -0.00002 -0.00051 -0.00053 1.87416 A105 1.90685 0.00003 -0.00014 0.00016 0.00001 1.90686 A106 1.88455 0.00000 -0.00011 -0.00016 -0.00027 1.88427 A107 1.92495 0.00005 0.00001 0.00013 0.00015 1.92510 A108 1.95853 0.00001 0.00016 0.00004 0.00020 1.95872 A109 1.89545 -0.00001 -0.00014 -0.00009 -0.00024 1.89521 A110 1.95187 -0.00006 0.00016 -0.00008 0.00007 1.95194 A111 1.89668 -0.00000 -0.00014 -0.00006 -0.00019 1.89648 A112 1.83245 0.00001 -0.00007 0.00005 -0.00002 1.83244 A113 1.90815 -0.00014 -0.00088 0.00012 -0.00073 1.90742 A114 1.87606 0.00000 0.00053 -0.00055 -0.00004 1.87602 A115 1.92590 0.00007 0.00007 -0.00035 -0.00028 1.92562 A116 1.93861 0.00019 0.00081 0.00073 0.00154 1.94015 A117 1.90712 -0.00005 0.00054 -0.00047 0.00006 1.90718 A118 1.90796 -0.00006 -0.00111 0.00052 -0.00057 1.90740 A119 1.91562 0.00008 -0.00070 0.00018 -0.00045 1.91517 A120 1.92108 -0.00023 0.00016 0.00066 0.00079 1.92187 A121 1.89740 -0.00005 -0.00066 -0.00004 -0.00072 1.89668 A122 1.97980 0.00017 -0.00001 -0.00064 -0.00068 1.97912 A123 1.91064 0.00001 0.00049 -0.00082 -0.00033 1.91031 A124 1.83640 0.00000 0.00074 0.00067 0.00143 1.83783 A125 1.84015 0.00009 0.00001 0.00013 0.00014 1.84029 A126 1.90114 -0.00004 0.00017 -0.00017 0.00000 1.90114 A127 1.94380 0.00080 -0.00000 0.00013 0.00012 1.94392 A128 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0.00117 1.17667 D232 -1.04805 0.00020 0.00200 0.00035 0.00235 -1.04569 D233 1.16426 -0.00007 0.00314 -0.00022 0.00290 1.16716 D234 -3.06261 0.00008 0.00289 -0.00055 0.00232 -3.06030 D235 1.63258 0.00026 0.01224 0.01084 0.02310 1.65568 D236 -0.52130 0.00020 0.01303 0.01056 0.02357 -0.49772 D237 -2.60926 0.00009 0.01195 0.01148 0.02343 -2.58584 D238 -1.04015 0.00005 0.00022 0.00081 0.00103 -1.03912 D239 1.08429 0.00002 0.00007 0.00084 0.00091 1.08520 D240 -3.10331 0.00001 0.00010 0.00075 0.00085 -3.10246 D241 3.07654 -0.00020 0.00137 0.00352 0.00489 3.08143 D242 1.00439 -0.00001 0.00249 0.00366 0.00615 1.01054 D243 -1.10650 -0.00005 0.00209 0.00396 0.00604 -1.10045 D244 0.94958 -0.00003 -0.00010 -0.00065 -0.00074 0.94884 D245 -1.22766 -0.00001 -0.00015 -0.00068 -0.00083 -1.22850 D246 2.95045 0.00000 -0.00023 -0.00037 -0.00060 2.94985 D247 3.07576 -0.00001 -0.00024 -0.00044 -0.00068 3.07509 D248 0.89852 0.00001 -0.00029 -0.00048 -0.00077 0.89775 D249 -1.20655 0.00002 -0.00037 -0.00017 -0.00054 -1.20709 D250 -1.08790 -0.00003 -0.00012 -0.00081 -0.00093 -1.08883 D251 3.01804 -0.00001 -0.00017 -0.00085 -0.00102 3.01702 D252 0.91297 0.00000 -0.00025 -0.00054 -0.00079 0.91218 D253 2.83831 -0.00009 -0.00275 -0.00822 -0.01097 2.82734 D254 0.69232 -0.00006 -0.00276 -0.00812 -0.01087 0.68144 D255 -1.37734 -0.00007 -0.00282 -0.00799 -0.01081 -1.38814 D256 1.60240 -0.00003 0.00175 -0.00115 0.00062 1.60302 D257 -0.54878 0.00003 0.00148 -0.00062 0.00085 -0.54793 D258 -2.62955 -0.00007 0.00172 -0.00024 0.00147 -2.62808 D259 -3.08381 0.00011 0.00086 0.00190 0.00275 -3.08106 D260 -0.98838 -0.00002 0.00097 0.00188 0.00285 -0.98553 D261 1.12327 0.00012 0.00113 0.00191 0.00305 1.12632 D262 0.97124 -0.00000 0.00005 0.00056 0.00061 0.97185 D263 3.12622 0.00002 0.00008 0.00074 0.00081 3.12703 D264 -1.05892 0.00001 0.00021 0.00045 0.00066 -1.05826 Item Value Threshold Converged? Maximum Force 0.004751 0.002500 NO RMS Force 0.000588 0.001667 YES Maximum Displacement 0.048961 0.010000 NO RMS Displacement 0.010020 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078451 0.577275 1.619704 2 6 0 -0.644500 -0.786859 1.475849 3 8 0 0.782284 0.717268 0.376506 4 6 0 -0.849302 1.793899 1.880549 5 8 0 -1.887927 -0.883914 2.187187 6 6 0 0.139459 -1.969539 2.050895 7 6 0 1.705344 1.752921 0.236672 8 6 0 -2.097370 1.445858 2.687261 9 8 0 -0.110617 2.863149 2.479737 10 6 0 -2.763187 0.211427 2.072430 11 8 0 1.496563 -1.955960 1.623433 12 8 0 2.708577 1.215328 -0.626505 13 6 0 1.087496 3.052223 -0.359408 14 8 0 -2.937811 2.585099 2.715756 15 8 0 -3.109029 0.537698 0.746267 16 6 0 2.010390 -3.191160 1.217031 17 6 0 3.847198 2.058643 -0.863667 18 6 0 2.122660 3.797815 -1.204676 19 8 0 -0.062688 2.737235 -1.137107 20 6 0 -3.982457 -0.364693 0.059294 21 8 0 1.693246 -3.496865 -0.131652 22 6 0 3.534609 -3.166879 1.401233 23 6 0 3.529048 3.552857 -0.672657 24 6 0 5.052729 1.570858 -0.064981 25 8 0 1.788637 5.176412 -1.208185 26 6 0 -3.668121 -0.226878 -1.441690 27 6 0 -5.451413 0.005087 0.332354 28 6 0 2.217021 -2.567832 -1.101477 29 6 0 4.130771 -2.159080 0.421734 30 8 0 3.856457 -2.857304 2.741251 31 8 0 4.413334 4.369207 -1.446213 32 8 0 5.548029 0.388418 -0.679611 33 8 0 -4.595136 -1.024106 -2.205882 34 6 0 -2.263890 -0.665083 -1.830387 35 6 0 -6.380875 -0.807755 -0.572892 36 8 0 -5.796539 -0.135176 1.711288 37 6 0 3.763307 -2.551838 -1.011539 38 6 0 1.753261 -3.027406 -2.469093 39 8 0 5.556587 -2.039460 0.637064 40 6 0 -5.947038 -0.675689 -2.043121 41 8 0 -2.011397 -1.960473 -1.313828 42 8 0 -7.711746 -0.386797 -0.338038 43 8 0 4.384194 -1.752777 -1.994590 44 8 0 0.358855 -2.737285 -2.619915 45 8 0 -6.238056 0.637928 -2.465896 46 1 0 0.809111 0.530057 2.443102 47 1 0 -0.825008 -0.954117 0.413394 48 1 0 -1.180815 2.170256 0.912480 49 1 0 -0.362888 -2.890738 1.736597 50 1 0 0.112079 -1.913494 3.147955 51 1 0 2.147882 2.002601 1.215466 52 1 0 -1.806438 1.151647 3.713500 53 1 0 -0.046565 2.685866 3.432158 54 1 0 -3.652929 -0.081585 2.637560 55 1 0 0.811895 3.696900 0.483994 56 1 0 -3.847703 2.282084 2.865234 57 1 0 1.571424 -4.009324 1.799892 58 1 0 4.092775 1.934746 -1.925359 59 1 0 2.078904 3.385311 -2.225474 60 1 0 -0.450362 3.589810 -1.393581 61 1 0 -3.775120 -1.395972 0.368377 62 1 0 3.901400 -4.173995 1.137157 63 1 0 3.577490 3.851881 0.385778 64 1 0 4.759914 1.395438 0.979462 65 1 0 5.838719 2.343840 -0.070166 66 1 0 2.533012 5.625002 -1.644698 67 1 0 -3.782846 0.829404 -1.720921 68 1 0 -5.590118 1.067562 0.112643 69 1 0 1.832561 -1.558377 -0.908744 70 1 0 3.721288 -1.169891 0.644633 71 1 0 4.809377 -2.664653 2.740706 72 1 0 5.218249 4.533293 -0.933746 73 1 0 5.783361 -0.288286 -0.013171 74 1 0 -2.208413 -0.652316 -2.930407 75 1 0 -1.550902 0.079640 -1.449947 76 1 0 -6.259507 -1.878298 -0.320560 77 1 0 -5.958567 -1.077074 1.884938 78 1 0 4.109896 -3.583242 -1.192174 79 1 0 1.935460 -4.107584 -2.565342 80 1 0 2.341822 -2.494579 -3.225297 81 1 0 6.004264 -2.639583 0.016917 82 1 0 -6.488921 -1.409126 -2.660979 83 1 0 -1.127205 -2.243186 -1.621794 84 1 0 -8.258427 -0.675647 -1.085133 85 1 0 4.514701 -0.845583 -1.645285 86 1 0 0.064954 -3.085396 -3.474514 87 1 0 -5.945909 0.706664 -3.389716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0986017 0.0477313 0.0413181 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6943.2327444246 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32033886 A.U. after 10 cycles Convg = 0.1948D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002681489 RMS 0.000394814 Step number 37 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 6.98D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00148 0.00252 0.00266 0.00447 0.00455 Eigenvalues --- 0.00494 0.00503 0.00539 0.00636 0.00684 Eigenvalues --- 0.00739 0.00859 0.00976 0.01076 0.01125 Eigenvalues --- 0.01201 0.01251 0.01299 0.01303 0.01323 Eigenvalues --- 0.01331 0.01338 0.01341 0.01351 0.01382 Eigenvalues --- 0.01417 0.01493 0.01500 0.01659 0.01810 Eigenvalues --- 0.02262 0.02416 0.02643 0.02738 0.02879 Eigenvalues --- 0.02972 0.03068 0.03096 0.03256 0.03445 Eigenvalues --- 0.03562 0.04012 0.04088 0.04179 0.04334 Eigenvalues --- 0.04423 0.04467 0.04496 0.04582 0.04641 Eigenvalues --- 0.04657 0.04736 0.04804 0.04861 0.04884 Eigenvalues --- 0.04948 0.04995 0.05034 0.05100 0.05124 Eigenvalues --- 0.05163 0.05232 0.05313 0.05366 0.05525 Eigenvalues --- 0.05554 0.05621 0.05730 0.05795 0.05887 Eigenvalues --- 0.05932 0.05994 0.06075 0.06136 0.06187 Eigenvalues --- 0.06314 0.06338 0.06410 0.06459 0.06525 Eigenvalues --- 0.06552 0.06602 0.06740 0.06860 0.06893 Eigenvalues --- 0.06911 0.06995 0.07104 0.07191 0.07262 Eigenvalues --- 0.07375 0.07483 0.07765 0.07983 0.08066 Eigenvalues --- 0.08357 0.08612 0.08919 0.08996 0.09260 Eigenvalues --- 0.09739 0.09909 0.10384 0.10632 0.10741 Eigenvalues --- 0.10964 0.11077 0.11212 0.11325 0.11509 Eigenvalues --- 0.11566 0.12337 0.12677 0.13586 0.13745 Eigenvalues --- 0.13904 0.13969 0.14759 0.15167 0.15493 Eigenvalues --- 0.15770 0.15879 0.15995 0.15996 0.16000 Eigenvalues --- 0.16002 0.16004 0.16017 0.16040 0.16123 Eigenvalues --- 0.16137 0.16181 0.16332 0.16630 0.16699 Eigenvalues --- 0.16904 0.17045 0.17241 0.17522 0.17691 Eigenvalues --- 0.18139 0.18374 0.18615 0.18848 0.18981 Eigenvalues --- 0.19479 0.19607 0.19846 0.20040 0.20671 Eigenvalues --- 0.20849 0.21709 0.21832 0.22806 0.23063 Eigenvalues --- 0.23421 0.24700 0.25223 0.25356 0.25684 Eigenvalues --- 0.25962 0.26225 0.26299 0.26563 0.26878 Eigenvalues --- 0.26928 0.27021 0.27124 0.27396 0.27440 Eigenvalues --- 0.27609 0.27829 0.28001 0.28266 0.28560 Eigenvalues --- 0.29508 0.31054 0.32143 0.33984 0.34178 Eigenvalues --- 0.34201 0.34267 0.34284 0.34289 0.34295 Eigenvalues --- 0.34317 0.34319 0.34353 0.34379 0.34388 Eigenvalues --- 0.34394 0.34413 0.34440 0.34456 0.34502 Eigenvalues --- 0.34522 0.34568 0.34587 0.34600 0.34628 Eigenvalues --- 0.34698 0.34744 0.34759 0.34792 0.34887 Eigenvalues --- 0.35240 0.35735 0.36758 0.37652 0.37763 Eigenvalues --- 0.37901 0.38167 0.38377 0.38609 0.38782 Eigenvalues --- 0.38896 0.39049 0.39383 0.40322 0.40958 Eigenvalues --- 0.41098 0.41173 0.41367 0.41404 0.41426 Eigenvalues --- 0.41515 0.41552 0.41670 0.41914 0.42121 Eigenvalues --- 0.42265 0.42616 0.44438 0.45857 0.48781 Eigenvalues --- 0.51025 0.51120 0.51202 0.51245 0.51313 Eigenvalues --- 0.51344 0.51352 0.51369 0.51393 0.51422 Eigenvalues --- 0.51477 0.51540 0.51723 0.52294 0.61636 Eigenvalues --- 0.78824 1.00842 2.56368 7.42517 20.05766 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.10096 0.03559 0.12297 -0.32983 -0.02776 DIIS coeff's: 0.06656 0.02341 0.05917 -0.00829 -0.10512 DIIS coeff's: 0.10984 -0.07721 0.01252 0.06057 -0.05228 DIIS coeff's: -0.02445 0.05533 -0.00938 -0.02810 0.01551 Cosine: 0.597 > 0.000 Length: 0.788 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00675365 RMS(Int)= 0.00003244 Iteration 2 RMS(Cart)= 0.00005716 RMS(Int)= 0.00000981 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000981 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93012 0.00139 -0.00044 0.00047 0.00003 2.93015 R2 2.71261 0.00043 -0.00022 -0.00021 -0.00043 2.71218 R3 2.93300 0.00030 -0.00008 0.00007 -0.00002 2.93298 R4 2.08220 0.00005 0.00008 0.00016 0.00024 2.08244 R5 2.71327 0.00023 -0.00018 0.00021 0.00004 2.71331 R6 2.89320 0.00024 -0.00022 0.00013 -0.00009 2.89311 R7 2.06090 0.00004 0.00024 -0.00010 0.00014 2.06104 R8 2.63491 0.00077 -0.00038 -0.00011 -0.00048 2.63443 R9 2.88429 -0.00012 0.00022 -0.00002 0.00019 2.88448 R10 2.70434 -0.00003 0.00005 -0.00012 -0.00007 2.70427 R11 2.06033 0.00000 0.00004 -0.00003 0.00001 2.06034 R12 2.65842 -0.00012 -0.00019 0.00007 -0.00011 2.65831 R13 2.68889 -0.00047 -0.00017 -0.00025 -0.00042 2.68846 R14 2.06987 0.00004 -0.00002 0.00012 0.00010 2.06997 R15 2.07649 0.00002 -0.00007 0.00007 0.00000 2.07649 R16 2.69944 0.00083 -0.00003 0.00011 0.00009 2.69952 R17 2.94290 -0.00005 -0.00050 0.00040 -0.00008 2.94282 R18 2.08403 0.00001 -0.00008 0.00013 0.00005 2.08408 R19 2.89391 -0.00055 -0.00018 0.00001 -0.00017 2.89373 R20 2.67583 -0.00001 0.00006 -0.00007 -0.00001 2.67582 R21 2.09100 -0.00003 0.00001 -0.00008 -0.00007 2.09093 R22 1.83473 0.00002 0.00000 0.00005 0.00006 1.83478 R23 2.66228 -0.00011 -0.00013 0.00023 0.00010 2.66239 R24 2.06739 -0.00001 -0.00006 0.00004 -0.00002 2.06737 R25 2.64217 0.00027 0.00007 0.00020 0.00027 2.64245 R26 2.71482 0.00120 -0.00020 0.00033 0.00012 2.71494 R27 2.89193 -0.00035 0.00004 0.00003 0.00009 2.89202 R28 2.69043 -0.00001 -0.00016 0.00005 -0.00011 2.69031 R29 2.07258 -0.00009 0.00020 -0.00026 -0.00006 2.07252 R30 1.83417 0.00001 -0.00006 0.00002 -0.00004 1.83413 R31 2.70509 0.00001 -0.00015 0.00012 -0.00003 2.70506 R32 2.68114 -0.00006 -0.00000 -0.00002 -0.00003 2.68111 R33 2.90168 -0.00023 0.00026 -0.00010 0.00017 2.90184 R34 2.07165 0.00001 -0.00008 -0.00005 -0.00013 2.07152 R35 2.90943 -0.00011 -0.00017 0.00028 0.00008 2.90951 R36 2.88401 0.00022 0.00001 0.00031 0.00032 2.88433 R37 2.07255 -0.00002 0.00002 -0.00005 -0.00003 2.07251 R38 2.87895 -0.00014 -0.00028 0.00042 0.00013 2.87909 R39 2.68056 0.00001 0.00004 -0.00005 -0.00002 2.68054 R40 2.08222 -0.00002 0.00001 -0.00003 -0.00001 2.08221 R41 1.83503 0.00000 -0.00011 0.00011 0.00001 1.83504 R42 2.90966 -0.00016 -0.00046 0.00025 -0.00021 2.90945 R43 2.90866 0.00003 -0.00004 -0.00010 -0.00014 2.90853 R44 2.07186 -0.00001 -0.00004 0.00000 -0.00004 2.07183 R45 2.72409 -0.00025 0.00012 -0.00003 0.00009 2.72418 R46 2.88484 -0.00040 0.00029 -0.00030 -0.00000 2.88484 R47 2.66918 0.00001 0.00013 0.00006 0.00019 2.66937 R48 2.08603 -0.00002 -0.00020 -0.00006 -0.00026 2.08577 R49 2.70355 0.00000 -0.00004 -0.00013 -0.00016 2.70338 R50 2.08046 -0.00003 0.00007 -0.00009 -0.00002 2.08044 R51 2.68664 0.00003 0.00006 0.00026 0.00032 2.68696 R52 2.07644 0.00001 -0.00006 -0.00003 -0.00009 2.07635 R53 2.08325 -0.00007 -0.00003 -0.00001 -0.00004 2.08322 R54 1.83787 0.00001 -0.00007 0.00007 0.00000 1.83787 R55 2.72469 0.00006 0.00004 0.00016 0.00020 2.72489 R56 2.87522 -0.00014 0.00002 0.00003 0.00005 2.87528 R57 2.07600 -0.00002 -0.00000 0.00001 0.00000 2.07601 R58 2.89325 0.00004 -0.00014 0.00013 -0.00001 2.89324 R59 2.69923 -0.00001 0.00010 -0.00012 -0.00002 2.69921 R60 2.06695 -0.00000 0.00003 0.00001 0.00004 2.06699 R61 2.92715 -0.00029 0.00004 -0.00025 -0.00021 2.92694 R62 2.86383 0.00003 0.00000 -0.00001 -0.00001 2.86382 R63 2.07350 -0.00002 -0.00008 -0.00001 -0.00009 2.07341 R64 2.89292 0.00018 -0.00020 0.00000 -0.00019 2.89273 R65 2.73432 0.00002 0.00002 -0.00005 -0.00003 2.73429 R66 2.06651 -0.00002 0.00022 -0.00011 0.00011 2.06662 R67 1.83719 0.00001 -0.00008 0.00003 -0.00005 1.83714 R68 1.82966 0.00000 -0.00006 0.00006 0.00000 1.82966 R69 1.84909 0.00016 0.00030 -0.00019 0.00011 1.84920 R70 2.65607 -0.00006 -0.00014 -0.00005 -0.00019 2.65589 R71 2.67823 -0.00019 -0.00003 -0.00038 -0.00041 2.67782 R72 2.08152 -0.00001 0.00018 -0.00005 0.00013 2.08165 R73 2.07672 0.00001 -0.00000 -0.00000 -0.00000 2.07672 R74 2.90750 0.00002 -0.00004 0.00008 0.00005 2.90754 R75 2.67487 0.00001 0.00010 -0.00003 0.00007 2.67494 R76 2.09109 -0.00002 0.00003 -0.00004 -0.00002 2.09107 R77 1.83564 0.00001 -0.00007 0.00005 -0.00003 1.83562 R78 2.66605 -0.00025 0.00011 0.00042 0.00053 2.66657 R79 2.08431 -0.00001 -0.00003 -0.00014 -0.00017 2.08414 R80 2.70652 -0.00026 -0.00031 -0.00010 -0.00041 2.70611 R81 2.07805 -0.00001 0.00013 -0.00009 0.00003 2.07809 R82 2.07195 0.00001 0.00007 0.00001 0.00008 2.07203 R83 1.83716 -0.00005 -0.00009 0.00001 -0.00008 1.83709 R84 2.66513 0.00004 -0.00001 0.00017 0.00015 2.66528 R85 2.08154 -0.00001 0.00001 -0.00004 -0.00003 2.08152 R86 1.84823 0.00004 0.00015 -0.00004 0.00012 1.84835 R87 1.83259 -0.00000 -0.00007 0.00002 -0.00006 1.83254 R88 1.85352 0.00006 0.00051 -0.00038 0.00013 1.85364 R89 1.83011 -0.00003 -0.00014 0.00012 -0.00003 1.83008 R90 1.83558 0.00001 -0.00006 0.00005 -0.00001 1.83557 A1 1.80705 0.00200 -0.00058 0.00101 0.00044 1.80749 A2 2.01143 -0.00066 -0.00005 0.00028 0.00023 2.01166 A3 1.91858 0.00024 -0.00034 -0.00031 -0.00064 1.91794 A4 1.94142 -0.00138 0.00103 -0.00081 0.00023 1.94165 A5 1.90312 -0.00007 -0.00018 0.00024 0.00006 1.90318 A6 1.88008 -0.00008 0.00007 -0.00038 -0.00031 1.87978 A7 2.00126 -0.00014 -0.00054 -0.00011 -0.00065 2.00060 A8 1.98889 0.00175 -0.00030 -0.00055 -0.00085 1.98804 A9 1.87809 -0.00016 0.00011 0.00053 0.00064 1.87874 A10 1.77741 -0.00138 -0.00012 0.00025 0.00013 1.77754 A11 1.90598 0.00006 0.00027 0.00002 0.00029 1.90627 A12 1.90942 -0.00019 0.00063 -0.00016 0.00047 1.90989 A13 2.07589 -0.00251 0.00111 -0.00054 0.00057 2.07646 A14 1.98108 0.00042 -0.00032 0.00014 -0.00019 1.98089 A15 1.92570 -0.00012 0.00008 -0.00018 -0.00009 1.92561 A16 1.87876 -0.00007 0.00020 0.00024 0.00044 1.87920 A17 1.95105 -0.00045 -0.00013 -0.00033 -0.00045 1.95060 A18 1.87484 0.00013 0.00006 0.00039 0.00045 1.87529 A19 1.84502 0.00009 0.00016 -0.00025 -0.00010 1.84492 A20 2.03283 0.00036 0.00017 0.00009 0.00027 2.03309 A21 1.94783 0.00268 -0.00036 -0.00029 -0.00066 1.94718 A22 1.88290 -0.00066 -0.00019 0.00028 0.00009 1.88299 A23 1.89952 -0.00063 0.00036 -0.00015 0.00021 1.89973 A24 1.93825 -0.00124 -0.00008 0.00057 0.00049 1.93875 A25 1.89992 -0.00038 0.00003 0.00008 0.00010 1.90002 A26 1.89436 0.00019 0.00027 -0.00052 -0.00024 1.89412 A27 1.81935 0.00196 -0.00034 0.00042 0.00008 1.81943 A28 1.97734 -0.00205 -0.00032 0.00075 0.00043 1.97777 A29 1.92282 0.00032 0.00036 -0.00030 0.00007 1.92289 A30 1.94049 -0.00018 0.00024 -0.00027 -0.00001 1.94048 A31 1.91738 -0.00017 0.00018 -0.00035 -0.00017 1.91721 A32 1.88602 0.00017 -0.00011 -0.00027 -0.00039 1.88563 A33 1.90406 0.00022 0.00004 -0.00006 -0.00002 1.90404 A34 1.88863 0.00007 0.00017 0.00042 0.00059 1.88922 A35 1.91328 -0.00017 -0.00003 -0.00013 -0.00016 1.91312 A36 1.98075 -0.00014 -0.00009 -0.00001 -0.00010 1.98065 A37 1.84663 -0.00002 0.00007 -0.00002 0.00004 1.84667 A38 1.92977 0.00003 -0.00015 -0.00022 -0.00037 1.92940 A39 1.88426 -0.00001 -0.00008 -0.00010 -0.00018 1.88408 A40 1.90114 -0.00003 0.00069 -0.00033 0.00036 1.90151 A41 1.99308 -0.00012 0.00027 -0.00006 0.00021 1.99329 A42 1.82898 0.00014 -0.00048 0.00046 -0.00002 1.82896 A43 1.87337 0.00022 -0.00032 -0.00010 -0.00041 1.87296 A44 1.94132 -0.00009 0.00008 -0.00006 0.00002 1.94134 A45 1.92691 -0.00013 -0.00023 0.00009 -0.00014 1.92677 A46 2.01462 -0.00245 0.00048 0.00135 0.00182 2.01644 A47 2.02135 -0.00041 0.00066 -0.00120 -0.00059 2.02076 A48 1.92787 0.00042 0.00019 -0.00056 -0.00033 1.92754 A49 1.92304 -0.00038 -0.00018 0.00027 0.00008 1.92312 A50 1.87106 0.00003 -0.00025 0.00026 -0.00001 1.87105 A51 1.93109 0.00020 0.00027 0.00020 0.00046 1.93155 A52 1.88424 -0.00035 -0.00001 -0.00012 -0.00014 1.88411 A53 1.92527 0.00008 -0.00004 -0.00005 -0.00008 1.92519 A54 1.88424 0.00001 0.00008 0.00005 0.00013 1.88436 A55 2.04378 -0.00023 -0.00005 0.00022 0.00017 2.04395 A56 1.96547 0.00022 -0.00056 0.00049 -0.00007 1.96540 A57 1.89226 -0.00003 -0.00035 -0.00008 -0.00044 1.89183 A58 1.93652 -0.00011 -0.00013 0.00008 -0.00005 1.93648 A59 1.91700 0.00006 -0.00012 0.00024 0.00017 1.91717 A60 1.82874 -0.00005 0.00093 -0.00049 0.00042 1.82916 A61 1.92356 -0.00009 0.00027 -0.00026 -0.00001 1.92356 A62 1.96649 -0.00009 0.00038 -0.00038 -0.00004 1.96645 A63 1.93056 0.00084 -0.00056 -0.00011 -0.00065 1.92991 A64 1.84519 -0.00006 0.00016 -0.00014 0.00003 1.84522 A65 1.99161 -0.00061 0.00096 0.00048 0.00145 1.99306 A66 1.85043 -0.00010 -0.00058 -0.00013 -0.00071 1.84973 A67 1.86882 0.00002 -0.00047 0.00027 -0.00021 1.86861 A68 1.93180 -0.00017 0.00037 -0.00070 -0.00031 1.93149 A69 1.89187 0.00003 -0.00018 0.00020 0.00001 1.89189 A70 1.87805 0.00011 -0.00034 0.00036 0.00001 1.87807 A71 1.95466 -0.00005 0.00002 0.00014 0.00016 1.95483 A72 1.87547 0.00015 -0.00009 0.00025 0.00015 1.87563 A73 1.93071 -0.00005 0.00020 -0.00024 -0.00004 1.93068 A74 1.84684 0.00000 -0.00022 0.00010 -0.00012 1.84672 A75 1.86173 0.00004 -0.00048 0.00017 -0.00030 1.86142 A76 1.92381 -0.00003 0.00028 -0.00032 -0.00004 1.92377 A77 1.92014 0.00001 0.00007 -0.00003 0.00005 1.92019 A78 1.92439 -0.00004 -0.00042 -0.00021 -0.00063 1.92377 A79 1.89695 -0.00001 0.00020 0.00027 0.00047 1.89742 A80 1.93525 0.00004 0.00031 0.00012 0.00043 1.93568 A81 2.00363 0.00011 -0.00067 0.00011 -0.00048 2.00315 A82 1.89770 -0.00013 -0.00036 -0.00003 -0.00033 1.89738 A83 1.92140 -0.00005 -0.00024 -0.00047 -0.00072 1.92068 A84 1.86158 0.00014 0.00031 0.00036 0.00065 1.86224 A85 1.95523 0.00010 -0.00001 0.00018 0.00017 1.95541 A86 1.89551 -0.00000 0.00036 -0.00003 0.00032 1.89583 A87 1.92965 -0.00005 -0.00007 0.00000 -0.00006 1.92959 A88 1.87914 0.00025 -0.00005 -0.00019 -0.00028 1.87886 A89 1.93797 -0.00013 -0.00017 0.00009 -0.00007 1.93791 A90 1.95388 0.00001 -0.00001 0.00023 0.00023 1.95411 A91 1.86505 -0.00015 0.00004 0.00018 0.00023 1.86528 A92 1.90994 -0.00002 0.00010 -0.00011 0.00000 1.90995 A93 1.91521 0.00003 0.00010 -0.00020 -0.00012 1.91510 A94 1.89101 0.00033 -0.00068 -0.00019 -0.00088 1.89014 A95 1.91555 0.00006 -0.00007 -0.00016 -0.00024 1.91532 A96 1.91412 -0.00018 0.00056 0.00051 0.00107 1.91519 A97 1.95087 0.00025 0.00031 -0.00006 0.00024 1.95111 A98 1.91001 -0.00052 0.00002 -0.00025 -0.00023 1.90978 A99 1.88221 0.00004 -0.00009 0.00017 0.00008 1.88230 A100 1.84331 0.00002 -0.00001 0.00015 0.00014 1.84345 A101 1.91339 0.00005 0.00014 -0.00040 -0.00026 1.91312 A102 1.99509 -0.00022 0.00008 0.00046 0.00054 1.99563 A103 1.88864 0.00007 -0.00027 0.00020 -0.00008 1.88857 A104 1.87416 0.00005 0.00005 -0.00024 -0.00018 1.87398 A105 1.90686 -0.00004 -0.00013 0.00009 -0.00004 1.90682 A106 1.88427 0.00010 0.00012 -0.00011 0.00001 1.88428 A107 1.92510 0.00003 -0.00017 0.00007 -0.00011 1.92499 A108 1.95872 0.00001 0.00019 -0.00005 0.00014 1.95887 A109 1.89521 -0.00001 -0.00010 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0.00005 -0.00141 0.00110 -0.00031 1.09297 D215 -1.11745 -0.00014 -0.00197 0.00173 -0.00023 -1.11768 D216 3.12410 -0.00000 -0.00198 0.00223 0.00027 3.12437 D217 1.28697 0.00011 0.00085 -0.00253 -0.00169 1.28527 D218 -0.82471 0.00010 0.00059 -0.00210 -0.00152 -0.82623 D219 -2.89379 0.00010 0.00111 -0.00257 -0.00146 -2.89526 D220 -2.90951 0.00002 0.00090 -0.00258 -0.00167 -2.91118 D221 1.26199 0.00001 0.00065 -0.00214 -0.00149 1.26050 D222 -0.80709 0.00001 0.00117 -0.00261 -0.00144 -0.80853 D223 -0.80301 -0.00004 0.00084 -0.00242 -0.00158 -0.80458 D224 -2.91469 -0.00005 0.00058 -0.00198 -0.00140 -2.91609 D225 1.29942 -0.00005 0.00110 -0.00246 -0.00135 1.29807 D226 1.03419 0.00014 0.00140 -0.00103 0.00039 1.03458 D227 -3.03614 -0.00011 0.00255 -0.00151 0.00105 -3.03509 D228 -0.98041 0.00003 0.00192 -0.00224 -0.00031 -0.98072 D229 -3.09192 -0.00000 0.00111 -0.00159 -0.00046 -3.09238 D230 -0.87906 -0.00025 0.00227 -0.00207 0.00020 -0.87886 D231 1.17667 -0.00011 0.00164 -0.00280 -0.00116 1.17551 D232 -1.04569 0.00014 0.00223 -0.00120 0.00104 -1.04466 D233 1.16716 -0.00011 0.00338 -0.00167 0.00170 1.16886 D234 -3.06030 0.00003 0.00275 -0.00240 0.00034 -3.05996 D235 1.65568 0.00017 0.01520 0.00986 0.02507 1.68075 D236 -0.49772 0.00021 0.01595 0.01033 0.02628 -0.47145 D237 -2.58584 0.00004 0.01497 0.01062 0.02558 -2.56025 D238 -1.03912 -0.00000 0.00067 0.00066 0.00133 -1.03780 D239 1.08520 -0.00000 0.00053 0.00079 0.00132 1.08652 D240 -3.10246 0.00000 0.00055 0.00064 0.00119 -3.10127 D241 3.08143 -0.00006 -0.00090 0.00232 0.00143 3.08286 D242 1.01054 0.00001 -0.00010 0.00223 0.00213 1.01268 D243 -1.10045 -0.00010 -0.00054 0.00248 0.00195 -1.09851 D244 0.94884 -0.00001 -0.00038 -0.00087 -0.00125 0.94759 D245 -1.22850 -0.00001 -0.00043 -0.00105 -0.00148 -1.22998 D246 2.94985 -0.00001 -0.00042 -0.00067 -0.00109 2.94875 D247 3.07509 0.00002 -0.00046 -0.00056 -0.00102 3.07407 D248 0.89775 0.00001 -0.00051 -0.00074 -0.00125 0.89650 D249 -1.20709 0.00002 -0.00050 -0.00036 -0.00086 -1.20795 D250 -1.08883 -0.00000 -0.00048 -0.00091 -0.00139 -1.09022 D251 3.01702 -0.00001 -0.00053 -0.00109 -0.00162 3.01540 D252 0.91218 -0.00000 -0.00052 -0.00071 -0.00123 0.91095 D253 2.82734 -0.00008 -0.00432 -0.00896 -0.01328 2.81406 D254 0.68144 -0.00008 -0.00431 -0.00906 -0.01337 0.66808 D255 -1.38814 -0.00007 -0.00426 -0.00894 -0.01320 -1.40135 D256 1.60302 -0.00004 -0.00664 -0.00139 -0.00801 1.59502 D257 -0.54793 -0.00005 -0.00697 -0.00164 -0.00862 -0.55655 D258 -2.62808 -0.00011 -0.00646 -0.00139 -0.00786 -2.63594 D259 -3.08106 0.00010 0.00118 0.00324 0.00441 -3.07664 D260 -0.98553 0.00005 0.00117 0.00286 0.00402 -0.98151 D261 1.12632 0.00004 0.00140 0.00278 0.00418 1.13050 D262 0.97185 0.00002 0.00013 0.00028 0.00040 0.97225 D263 3.12703 -0.00000 0.00029 0.00054 0.00083 3.12786 D264 -1.05826 -0.00000 0.00027 0.00022 0.00049 -1.05777 Item Value Threshold Converged? Maximum Force 0.002681 0.002500 NO RMS Force 0.000395 0.001667 YES Maximum Displacement 0.034085 0.010000 NO RMS Displacement 0.006748 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078030 0.581722 1.619510 2 6 0 -0.644928 -0.782667 1.477968 3 8 0 0.784575 0.718629 0.377768 4 6 0 -0.849617 1.799328 1.876057 5 8 0 -1.888449 -0.877510 2.189481 6 6 0 0.139217 -1.963290 2.056855 7 6 0 1.708406 1.753120 0.236980 8 6 0 -2.098154 1.453763 2.683297 9 8 0 -0.111181 2.869819 2.473244 10 6 0 -2.763632 0.217526 2.071967 11 8 0 1.493478 -1.955587 1.621061 12 8 0 2.713361 1.212444 -0.622336 13 6 0 1.093226 3.051406 -0.363939 14 8 0 -2.939000 2.592774 2.708618 15 8 0 -3.109691 0.540664 0.745034 16 6 0 2.002427 -3.192467 1.213134 17 6 0 3.853663 2.054237 -0.857199 18 6 0 2.131332 3.793214 -1.209013 19 8 0 -0.055957 2.735692 -1.142713 20 6 0 -3.983300 -0.363138 0.060184 21 8 0 1.685726 -3.494299 -0.136508 22 6 0 3.526560 -3.174578 1.399511 23 6 0 3.535890 3.549249 -0.671526 24 6 0 5.055697 1.565706 -0.053385 25 8 0 1.798093 5.171962 -1.218818 26 6 0 -3.670463 -0.226672 -1.441122 27 6 0 -5.452093 0.006888 0.333386 28 6 0 2.214253 -2.564802 -1.103376 29 6 0 4.127478 -2.166083 0.423645 30 8 0 3.846780 -2.869508 2.741059 31 8 0 4.423333 4.362657 -1.444405 32 8 0 5.553977 0.384672 -0.668699 33 8 0 -4.597084 -1.026478 -2.203292 34 6 0 -2.266027 -0.663020 -1.831269 35 6 0 -6.381873 -0.808795 -0.568968 36 8 0 -5.796156 -0.129257 1.712988 37 6 0 3.760317 -2.554425 -1.010800 38 6 0 1.750688 -3.019455 -2.472699 39 8 0 5.553597 -2.052899 0.640336 40 6 0 -5.949347 -0.680156 -2.039912 41 8 0 -2.011225 -1.957756 -1.314800 42 8 0 -7.712925 -0.388318 -0.334057 43 8 0 4.386505 -1.755421 -1.990932 44 8 0 0.357225 -2.725774 -2.623275 45 8 0 -6.243495 0.631807 -2.465912 46 1 0 0.806875 0.535974 2.444770 47 1 0 -0.825103 -0.952690 0.415820 48 1 0 -1.180214 2.173521 0.906828 49 1 0 -0.367464 -2.885443 1.752278 50 1 0 0.118587 -1.899505 3.153642 51 1 0 2.149018 2.005413 1.216001 52 1 0 -1.807545 1.162696 3.710484 53 1 0 -0.044920 2.692827 3.425598 54 1 0 -3.653377 -0.074052 2.637815 55 1 0 0.816910 3.698825 0.477083 56 1 0 -3.850423 2.289047 2.846747 57 1 0 1.559383 -4.009577 1.794258 58 1 0 4.102904 1.927952 -1.917736 59 1 0 2.090367 3.376848 -2.228351 60 1 0 -0.440896 3.588091 -1.403858 61 1 0 -3.775264 -1.393858 0.370587 62 1 0 3.890418 -4.182148 1.133694 63 1 0 3.580942 3.851504 0.386130 64 1 0 4.757518 1.387833 0.989073 65 1 0 5.841934 2.338426 -0.052762 66 1 0 2.544368 5.618686 -1.653999 67 1 0 -3.787372 0.829062 -1.721528 68 1 0 -5.591244 1.068676 0.110555 69 1 0 1.833066 -1.554504 -0.908832 70 1 0 3.720431 -1.176285 0.648574 71 1 0 4.801664 -2.687016 2.744300 72 1 0 5.226854 4.527236 -0.929912 73 1 0 5.788968 -0.292900 -0.002934 74 1 0 -2.212508 -0.650379 -2.931458 75 1 0 -1.553406 0.082776 -1.452253 76 1 0 -6.259809 -1.878638 -0.314059 77 1 0 -5.961303 -1.070153 1.889039 78 1 0 4.103918 -3.586353 -1.193590 79 1 0 1.930607 -4.099789 -2.571663 80 1 0 2.341047 -2.485986 -3.227110 81 1 0 5.999984 -2.635673 0.003017 82 1 0 -6.490505 -1.416225 -2.655246 83 1 0 -1.126348 -2.238562 -1.622740 84 1 0 -8.257812 -0.668815 -1.085594 85 1 0 4.512954 -0.847600 -1.641578 86 1 0 0.061377 -3.073971 -3.477151 87 1 0 -5.952969 0.698576 -3.390382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0986392 0.0477137 0.0413043 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6942.9888835863 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32037479 A.U. after 10 cycles Convg = 0.1677D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002679550 RMS 0.000306194 Step number 38 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 7.02D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00120 0.00250 0.00268 0.00348 0.00448 Eigenvalues --- 0.00480 0.00494 0.00534 0.00635 0.00692 Eigenvalues --- 0.00731 0.00854 0.00950 0.01070 0.01114 Eigenvalues --- 0.01197 0.01252 0.01299 0.01303 0.01323 Eigenvalues --- 0.01331 0.01338 0.01342 0.01353 0.01374 Eigenvalues --- 0.01424 0.01476 0.01522 0.01699 0.01812 Eigenvalues --- 0.02257 0.02430 0.02640 0.02735 0.02865 Eigenvalues --- 0.02989 0.03092 0.03113 0.03262 0.03443 Eigenvalues --- 0.03594 0.04012 0.04087 0.04188 0.04335 Eigenvalues --- 0.04403 0.04459 0.04512 0.04620 0.04642 Eigenvalues --- 0.04667 0.04739 0.04802 0.04855 0.04872 Eigenvalues --- 0.04947 0.04998 0.05032 0.05094 0.05125 Eigenvalues --- 0.05173 0.05234 0.05282 0.05358 0.05515 Eigenvalues --- 0.05556 0.05624 0.05735 0.05801 0.05889 Eigenvalues --- 0.05934 0.05997 0.06071 0.06145 0.06198 Eigenvalues --- 0.06307 0.06335 0.06411 0.06467 0.06542 Eigenvalues --- 0.06568 0.06634 0.06786 0.06827 0.06892 Eigenvalues --- 0.06918 0.06999 0.07115 0.07193 0.07256 Eigenvalues --- 0.07366 0.07484 0.07755 0.07975 0.08055 Eigenvalues --- 0.08380 0.08657 0.08924 0.08999 0.09295 Eigenvalues --- 0.09722 0.09962 0.10369 0.10651 0.10762 Eigenvalues --- 0.10947 0.11075 0.11224 0.11313 0.11497 Eigenvalues --- 0.11565 0.12336 0.12686 0.13582 0.13719 Eigenvalues --- 0.13906 0.13988 0.14718 0.15175 0.15495 Eigenvalues --- 0.15772 0.15857 0.15996 0.15999 0.16001 Eigenvalues --- 0.16002 0.16005 0.16019 0.16037 0.16129 Eigenvalues --- 0.16149 0.16174 0.16362 0.16628 0.16666 Eigenvalues --- 0.16909 0.17020 0.17227 0.17487 0.17704 Eigenvalues --- 0.18125 0.18363 0.18571 0.18933 0.18972 Eigenvalues --- 0.19467 0.19632 0.19853 0.20021 0.20671 Eigenvalues --- 0.20834 0.21588 0.21821 0.22809 0.22978 Eigenvalues --- 0.23422 0.24716 0.25307 0.25379 0.25708 Eigenvalues --- 0.25976 0.26282 0.26332 0.26576 0.26845 Eigenvalues --- 0.26953 0.27013 0.27126 0.27381 0.27466 Eigenvalues --- 0.27597 0.27833 0.28060 0.28304 0.28558 Eigenvalues --- 0.29523 0.31345 0.32155 0.34001 0.34174 Eigenvalues --- 0.34202 0.34278 0.34286 0.34289 0.34298 Eigenvalues --- 0.34317 0.34323 0.34357 0.34381 0.34390 Eigenvalues --- 0.34411 0.34422 0.34440 0.34457 0.34505 Eigenvalues --- 0.34521 0.34569 0.34590 0.34600 0.34629 Eigenvalues --- 0.34687 0.34737 0.34767 0.34796 0.34888 Eigenvalues --- 0.35316 0.35848 0.36865 0.37663 0.37756 Eigenvalues --- 0.37934 0.38226 0.38401 0.38704 0.38789 Eigenvalues --- 0.38945 0.39287 0.39386 0.40256 0.41019 Eigenvalues --- 0.41100 0.41176 0.41366 0.41403 0.41426 Eigenvalues --- 0.41520 0.41547 0.41709 0.41916 0.42146 Eigenvalues --- 0.42323 0.42505 0.44479 0.46197 0.50033 Eigenvalues --- 0.51036 0.51136 0.51196 0.51272 0.51296 Eigenvalues --- 0.51343 0.51354 0.51371 0.51392 0.51430 Eigenvalues --- 0.51458 0.51547 0.51936 0.54185 0.61315 Eigenvalues --- 0.82671 1.00236 2.62643 7.24752 20.05656 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.69952 -0.33431 -0.42153 -0.12221 0.07704 DIIS coeff's: 0.01552 0.11617 -0.04387 0.05125 -0.01610 DIIS coeff's: -0.07516 0.07200 -0.05297 0.01328 0.05200 DIIS coeff's: -0.04584 -0.01233 0.04496 -0.00314 -0.03057 DIIS coeff's: 0.01628 Cosine: 0.679 > 0.000 Length: 0.723 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00938408 RMS(Int)= 0.00005329 Iteration 2 RMS(Cart)= 0.00018256 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000822 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93015 0.00102 0.00012 0.00023 0.00035 2.93050 R2 2.71218 0.00034 -0.00040 -0.00016 -0.00056 2.71162 R3 2.93298 0.00021 0.00017 0.00007 0.00025 2.93323 R4 2.08244 0.00002 0.00037 -0.00004 0.00033 2.08277 R5 2.71331 0.00028 -0.00016 0.00023 0.00007 2.71339 R6 2.89311 0.00025 -0.00035 0.00016 -0.00018 2.89293 R7 2.06104 0.00005 0.00019 -0.00001 0.00018 2.06122 R8 2.63443 0.00061 -0.00043 0.00012 -0.00030 2.63413 R9 2.88448 -0.00009 0.00020 0.00000 0.00020 2.88468 R10 2.70427 0.00001 0.00006 -0.00003 0.00003 2.70430 R11 2.06034 -0.00001 0.00000 -0.00002 -0.00002 2.06032 R12 2.65831 -0.00004 -0.00010 0.00013 0.00003 2.65834 R13 2.68846 -0.00015 -0.00059 -0.00020 -0.00079 2.68767 R14 2.06997 0.00004 0.00014 0.00009 0.00024 2.07021 R15 2.07649 0.00001 0.00002 -0.00002 0.00000 2.07650 R16 2.69952 0.00057 0.00009 0.00010 0.00018 2.69971 R17 2.94282 -0.00005 -0.00051 0.00028 -0.00021 2.94261 R18 2.08408 0.00001 -0.00000 0.00011 0.00011 2.08419 R19 2.89373 -0.00036 -0.00020 -0.00006 -0.00027 2.89346 R20 2.67582 0.00002 0.00002 0.00005 0.00007 2.67590 R21 2.09093 -0.00003 -0.00009 -0.00002 -0.00010 2.09083 R22 1.83478 0.00001 0.00002 0.00003 0.00005 1.83483 R23 2.66239 -0.00012 -0.00010 0.00029 0.00019 2.66258 R24 2.06737 -0.00002 -0.00006 0.00000 -0.00006 2.06731 R25 2.64245 0.00021 0.00015 0.00011 0.00026 2.64271 R26 2.71494 0.00080 0.00015 0.00027 0.00040 2.71534 R27 2.89202 -0.00023 0.00016 -0.00009 0.00009 2.89211 R28 2.69031 0.00000 -0.00013 -0.00005 -0.00018 2.69013 R29 2.07252 -0.00006 -0.00006 -0.00005 -0.00010 2.07242 R30 1.83413 0.00001 -0.00006 0.00002 -0.00004 1.83408 R31 2.70506 0.00003 -0.00006 0.00017 0.00011 2.70517 R32 2.68111 0.00004 -0.00029 0.00011 -0.00018 2.68092 R33 2.90184 -0.00009 0.00010 0.00008 0.00018 2.90202 R34 2.07152 0.00002 -0.00008 -0.00004 -0.00012 2.07140 R35 2.90951 -0.00011 -0.00022 0.00036 0.00013 2.90964 R36 2.88433 0.00002 0.00011 0.00003 0.00014 2.88448 R37 2.07251 -0.00000 0.00006 -0.00011 -0.00005 2.07246 R38 2.87909 -0.00007 0.00009 0.00033 0.00041 2.87950 R39 2.68054 -0.00001 0.00002 -0.00011 -0.00008 2.68046 R40 2.08221 -0.00001 0.00001 -0.00005 -0.00004 2.08217 R41 1.83504 0.00001 -0.00007 0.00012 0.00005 1.83509 R42 2.90945 -0.00024 -0.00034 0.00021 -0.00012 2.90932 R43 2.90853 0.00005 -0.00004 -0.00002 -0.00005 2.90848 R44 2.07183 -0.00001 0.00003 -0.00005 -0.00002 2.07180 R45 2.72418 -0.00012 -0.00006 -0.00003 -0.00009 2.72409 R46 2.88484 -0.00037 0.00009 -0.00046 -0.00037 2.88447 R47 2.66937 0.00001 0.00020 0.00006 0.00025 2.66963 R48 2.08577 0.00001 -0.00027 0.00004 -0.00023 2.08554 R49 2.70338 0.00002 -0.00007 -0.00006 -0.00013 2.70325 R50 2.08044 -0.00003 0.00001 -0.00009 -0.00008 2.08036 R51 2.68696 -0.00002 0.00051 -0.00011 0.00040 2.68736 R52 2.07635 0.00001 -0.00001 -0.00012 -0.00013 2.07623 R53 2.08322 -0.00005 -0.00009 0.00002 -0.00007 2.08315 R54 1.83787 0.00001 -0.00005 0.00006 0.00001 1.83788 R55 2.72489 0.00004 0.00027 -0.00001 0.00026 2.72515 R56 2.87528 -0.00022 0.00008 -0.00002 0.00006 2.87534 R57 2.07601 -0.00001 -0.00005 0.00003 -0.00002 2.07599 R58 2.89324 0.00005 -0.00008 0.00021 0.00013 2.89337 R59 2.69921 -0.00001 0.00007 -0.00009 -0.00002 2.69919 R60 2.06699 0.00000 0.00004 0.00002 0.00006 2.06705 R61 2.92694 -0.00023 0.00021 -0.00055 -0.00034 2.92659 R62 2.86382 0.00007 0.00004 -0.00003 0.00001 2.86383 R63 2.07341 0.00000 -0.00014 0.00010 -0.00004 2.07337 R64 2.89273 0.00002 -0.00045 -0.00027 -0.00071 2.89202 R65 2.73429 0.00006 0.00010 -0.00008 0.00002 2.73430 R66 2.06662 -0.00003 0.00007 0.00001 0.00007 2.06669 R67 1.83714 0.00001 -0.00008 0.00005 -0.00003 1.83710 R68 1.82966 0.00000 -0.00006 0.00008 0.00003 1.82968 R69 1.84920 0.00007 0.00042 -0.00041 0.00000 1.84920 R70 2.65589 -0.00007 -0.00025 -0.00013 -0.00037 2.65551 R71 2.67782 -0.00011 -0.00034 -0.00016 -0.00049 2.67733 R72 2.08165 -0.00003 0.00014 -0.00008 0.00006 2.08171 R73 2.07672 0.00002 0.00004 -0.00001 0.00003 2.07675 R74 2.90754 0.00003 0.00002 0.00003 0.00005 2.90759 R75 2.67494 0.00003 0.00013 0.00002 0.00015 2.67509 R76 2.09107 -0.00002 -0.00002 -0.00003 -0.00006 2.09101 R77 1.83562 0.00002 -0.00004 0.00004 -0.00000 1.83561 R78 2.66657 -0.00023 0.00050 0.00009 0.00059 2.66716 R79 2.08414 -0.00002 -0.00011 -0.00008 -0.00019 2.08396 R80 2.70611 -0.00022 -0.00044 0.00003 -0.00041 2.70570 R81 2.07809 -0.00002 0.00008 -0.00010 -0.00002 2.07807 R82 2.07203 -0.00002 0.00008 -0.00004 0.00004 2.07207 R83 1.83709 -0.00002 -0.00008 0.00004 -0.00004 1.83704 R84 2.66528 0.00005 0.00010 0.00022 0.00032 2.66560 R85 2.08152 -0.00001 0.00001 -0.00005 -0.00004 2.08148 R86 1.84835 0.00000 0.00023 -0.00009 0.00014 1.84848 R87 1.83254 0.00000 -0.00008 0.00000 -0.00007 1.83246 R88 1.85364 -0.00006 -0.00005 -0.00020 -0.00025 1.85340 R89 1.83008 -0.00002 -0.00006 0.00006 0.00000 1.83008 R90 1.83557 0.00002 -0.00004 0.00006 0.00001 1.83558 A1 1.80749 0.00149 0.00056 0.00069 0.00125 1.80874 A2 2.01166 -0.00047 0.00028 0.00034 0.00063 2.01230 A3 1.91794 0.00015 -0.00116 -0.00009 -0.00125 1.91668 A4 1.94165 -0.00106 0.00102 -0.00071 0.00030 1.94195 A5 1.90318 -0.00001 -0.00008 -0.00000 -0.00008 1.90309 A6 1.87978 -0.00005 -0.00061 -0.00021 -0.00083 1.87895 A7 2.00060 -0.00011 -0.00064 0.00006 -0.00057 2.00004 A8 1.98804 0.00134 -0.00128 -0.00060 -0.00188 1.98615 A9 1.87874 -0.00017 0.00091 0.00044 0.00135 1.88008 A10 1.77754 -0.00113 -0.00021 0.00046 0.00024 1.77779 A11 1.90627 0.00011 0.00046 -0.00002 0.00045 1.90672 A12 1.90989 -0.00009 0.00080 -0.00038 0.00042 1.91031 A13 2.07646 -0.00189 0.00075 -0.00079 -0.00004 2.07642 A14 1.98089 0.00029 -0.00038 0.00020 -0.00018 1.98071 A15 1.92561 -0.00008 0.00005 -0.00002 0.00004 1.92565 A16 1.87920 -0.00005 0.00048 -0.00016 0.00031 1.87951 A17 1.95060 -0.00033 -0.00050 0.00011 -0.00040 1.95020 A18 1.87529 0.00011 0.00031 0.00022 0.00054 1.87583 A19 1.84492 0.00007 0.00012 -0.00039 -0.00027 1.84465 A20 2.03309 0.00028 0.00029 0.00034 0.00066 2.03375 A21 1.94718 0.00268 -0.00091 -0.00032 -0.00123 1.94595 A22 1.88299 -0.00067 -0.00002 0.00027 0.00025 1.88324 A23 1.89973 -0.00060 0.00070 0.00008 0.00078 1.90051 A24 1.93875 -0.00104 0.00012 0.00056 0.00068 1.93942 A25 1.90002 -0.00060 0.00040 -0.00020 0.00020 1.90021 A26 1.89412 0.00018 -0.00027 -0.00039 -0.00066 1.89346 A27 1.81943 0.00135 0.00010 0.00052 0.00061 1.82005 A28 1.97777 -0.00134 0.00021 0.00030 0.00050 1.97827 A29 1.92289 0.00017 0.00022 -0.00032 -0.00010 1.92279 A30 1.94048 -0.00018 0.00014 -0.00060 -0.00042 1.94006 A31 1.91721 -0.00008 -0.00015 -0.00004 -0.00020 1.91701 A32 1.88563 0.00011 -0.00051 0.00012 -0.00039 1.88524 A33 1.90404 0.00023 0.00020 -0.00042 -0.00022 1.90383 A34 1.88922 0.00005 0.00044 0.00047 0.00091 1.89014 A35 1.91312 -0.00015 -0.00034 0.00005 -0.00029 1.91283 A36 1.98065 -0.00013 -0.00011 0.00011 -0.00001 1.98064 A37 1.84667 -0.00003 0.00003 0.00007 0.00010 1.84677 A38 1.92940 0.00003 -0.00025 -0.00030 -0.00055 1.92885 A39 1.88408 0.00000 0.00006 -0.00017 -0.00011 1.88397 A40 1.90151 -0.00005 0.00028 0.00000 0.00029 1.90179 A41 1.99329 -0.00019 0.00045 -0.00017 0.00028 1.99357 A42 1.82896 0.00017 -0.00019 0.00021 0.00001 1.82897 A43 1.87296 0.00030 -0.00033 -0.00032 -0.00064 1.87231 A44 1.94134 -0.00012 -0.00002 0.00018 0.00015 1.94150 A45 1.92677 -0.00013 -0.00017 0.00012 -0.00005 1.92673 A46 2.01644 -0.00173 0.00257 0.00142 0.00399 2.02043 A47 2.02076 -0.00028 -0.00023 -0.00111 -0.00138 2.01938 A48 1.92754 0.00032 -0.00024 -0.00041 -0.00060 1.92694 A49 1.92312 -0.00029 -0.00026 0.00012 -0.00015 1.92297 A50 1.87105 0.00002 -0.00022 0.00040 0.00017 1.87122 A51 1.93155 0.00015 0.00090 -0.00022 0.00066 1.93221 A52 1.88411 -0.00027 -0.00033 0.00019 -0.00015 1.88396 A53 1.92519 0.00007 0.00010 -0.00006 0.00004 1.92523 A54 1.88436 0.00001 0.00014 0.00012 0.00026 1.88462 A55 2.04395 -0.00034 0.00043 0.00032 0.00075 2.04469 A56 1.96540 0.00029 -0.00064 0.00027 -0.00038 1.96502 A57 1.89183 0.00003 -0.00050 -0.00007 -0.00057 1.89126 A58 1.93648 -0.00015 -0.00015 0.00015 0.00000 1.93648 A59 1.91717 -0.00010 -0.00016 0.00012 -0.00001 1.91716 A60 1.82916 0.00005 0.00123 -0.00053 0.00069 1.82985 A61 1.92356 -0.00014 0.00027 0.00007 0.00032 1.92387 A62 1.96645 -0.00004 0.00022 -0.00050 -0.00029 1.96616 A63 1.92991 0.00044 -0.00110 0.00016 -0.00093 1.92897 A64 1.84522 -0.00002 0.00031 -0.00020 0.00012 1.84534 A65 1.99306 -0.00033 0.00170 -0.00010 0.00161 1.99467 A66 1.84973 -0.00009 -0.00086 0.00038 -0.00048 1.84925 A67 1.86861 0.00003 -0.00040 0.00032 -0.00010 1.86851 A68 1.93149 -0.00014 -0.00009 -0.00051 -0.00057 1.93092 A69 1.89189 0.00002 -0.00021 0.00013 -0.00009 1.89180 A70 1.87807 0.00009 -0.00014 0.00045 0.00030 1.87837 A71 1.95483 -0.00003 0.00003 0.00005 0.00008 1.95491 A72 1.87563 0.00010 0.00027 -0.00005 0.00020 1.87583 A73 1.93068 -0.00004 0.00014 -0.00005 0.00009 1.93077 A74 1.84672 0.00002 -0.00009 0.00007 -0.00002 1.84670 A75 1.86142 0.00006 -0.00055 0.00025 -0.00031 1.86112 A76 1.92377 -0.00001 0.00044 -0.00028 0.00016 1.92393 A77 1.92019 -0.00000 0.00003 0.00008 0.00011 1.92030 A78 1.92377 -0.00005 -0.00063 -0.00032 -0.00094 1.92283 A79 1.89742 -0.00008 0.00026 0.00004 0.00030 1.89772 A80 1.93568 0.00007 0.00041 0.00023 0.00063 1.93632 A81 2.00315 0.00011 -0.00041 0.00017 -0.00017 2.00298 A82 1.89738 0.00003 -0.00038 -0.00064 -0.00097 1.89640 A83 1.92068 -0.00008 -0.00038 -0.00012 -0.00051 1.92017 A84 1.86224 0.00008 0.00037 0.00045 0.00081 1.86305 A85 1.95541 0.00005 0.00021 0.00023 0.00044 1.95584 A86 1.89583 -0.00006 0.00019 0.00010 0.00028 1.89611 A87 1.92959 -0.00002 -0.00002 -0.00002 -0.00003 1.92955 A88 1.87886 0.00013 -0.00026 0.00000 -0.00029 1.87858 A89 1.93791 -0.00008 -0.00023 0.00014 -0.00008 1.93783 A90 1.95411 0.00003 0.00026 0.00010 0.00036 1.95447 A91 1.86528 -0.00009 0.00010 0.00010 0.00020 1.86549 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0.00055 0.00028 1.09903 D199 -3.10459 -0.00000 -0.00074 0.00033 -0.00041 -3.10500 D200 1.00032 -0.00000 -0.00079 0.00015 -0.00063 0.99969 D201 -1.09441 -0.00001 -0.00069 0.00039 -0.00029 -1.09471 D202 1.16387 0.00001 -0.00051 0.00030 -0.00021 1.16366 D203 -1.01440 0.00001 -0.00056 0.00013 -0.00043 -1.01483 D204 -3.10914 0.00001 -0.00046 0.00037 -0.00009 -3.10922 D205 -1.39370 -0.00001 -0.00238 -0.00187 -0.00425 -1.39795 D206 0.78072 0.00002 -0.00228 -0.00159 -0.00387 0.77685 D207 2.83415 -0.00000 -0.00247 -0.00168 -0.00416 2.83000 D208 -1.01557 0.00009 0.00080 0.00065 0.00143 -1.01414 D209 3.05696 0.00002 0.00104 0.00220 0.00322 3.06018 D210 1.01583 0.00008 0.00116 0.00178 0.00293 1.01876 D211 -3.08351 0.00001 0.00017 0.00132 0.00147 -3.08204 D212 0.98902 -0.00007 0.00040 0.00287 0.00326 0.99228 D213 -1.05212 -0.00001 0.00052 0.00246 0.00298 -1.04914 D214 1.09297 0.00001 0.00046 0.00086 0.00132 1.09429 D215 -1.11768 -0.00006 0.00069 0.00241 0.00311 -1.11457 D216 3.12437 -0.00000 0.00081 0.00199 0.00282 3.12719 D217 1.28527 0.00017 0.00144 -0.00241 -0.00098 1.28429 D218 -0.82623 0.00012 0.00142 -0.00198 -0.00057 -0.82680 D219 -2.89526 0.00015 0.00152 -0.00229 -0.00079 -2.89605 D220 -2.91118 0.00003 0.00239 -0.00291 -0.00051 -2.91169 D221 1.26050 -0.00001 0.00237 -0.00247 -0.00010 1.26040 D222 -0.80853 0.00001 0.00247 -0.00279 -0.00032 -0.80884 D223 -0.80458 -0.00003 0.00162 -0.00245 -0.00082 -0.80540 D224 -2.91609 -0.00007 0.00161 -0.00201 -0.00041 -2.91650 D225 1.29807 -0.00005 0.00170 -0.00233 -0.00062 1.29745 D226 1.03458 0.00009 -0.00001 0.00053 0.00053 1.03511 D227 -3.03509 -0.00003 0.00005 -0.00030 -0.00025 -3.03534 D228 -0.98072 0.00003 -0.00063 -0.00082 -0.00145 -0.98216 D229 -3.09238 -0.00003 -0.00069 0.00040 -0.00027 -3.09265 D230 -0.87886 -0.00015 -0.00062 -0.00043 -0.00105 -0.87992 D231 1.17551 -0.00010 -0.00131 -0.00095 -0.00225 1.17326 D232 -1.04466 0.00008 0.00056 0.00096 0.00153 -1.04312 D233 1.16886 -0.00004 0.00063 0.00013 0.00076 1.16961 D234 -3.05996 0.00001 -0.00005 -0.00038 -0.00044 -3.06040 D235 1.68075 0.00005 0.01926 0.00926 0.02853 1.70928 D236 -0.47145 0.00015 0.02022 0.00976 0.02996 -0.44149 D237 -2.56025 0.00001 0.01954 0.01008 0.02961 -2.53064 D238 -1.03780 -0.00003 0.00126 0.00066 0.00192 -1.03588 D239 1.08652 -0.00002 0.00110 0.00081 0.00191 1.08844 D240 -3.10127 -0.00000 0.00114 0.00062 0.00176 -3.09951 D241 3.08286 -0.00002 -0.00279 0.00128 -0.00150 3.08135 D242 1.01268 0.00001 -0.00214 0.00115 -0.00099 1.01168 D243 -1.09851 -0.00013 -0.00244 0.00140 -0.00105 -1.09956 D244 0.94759 -0.00001 -0.00096 -0.00128 -0.00223 0.94536 D245 -1.22998 -0.00001 -0.00103 -0.00156 -0.00259 -1.23257 D246 2.94875 -0.00002 -0.00085 -0.00109 -0.00194 2.94682 D247 3.07407 0.00003 -0.00085 -0.00082 -0.00167 3.07240 D248 0.89650 0.00002 -0.00093 -0.00110 -0.00203 0.89448 D249 -1.20795 0.00002 -0.00075 -0.00063 -0.00137 -1.20933 D250 -1.09022 0.00000 -0.00115 -0.00124 -0.00239 -1.09261 D251 3.01540 -0.00001 -0.00123 -0.00152 -0.00275 3.01265 D252 0.91095 -0.00001 -0.00104 -0.00105 -0.00210 0.90885 D253 2.81406 -0.00008 -0.01044 -0.01129 -0.02172 2.79234 D254 0.66808 -0.00010 -0.01049 -0.01163 -0.02212 0.64596 D255 -1.40135 -0.00008 -0.01028 -0.01139 -0.02167 -1.42302 D256 1.59502 0.00005 -0.00439 0.00102 -0.00336 1.59166 D257 -0.55655 -0.00001 -0.00451 0.00155 -0.00296 -0.55951 D258 -2.63594 -0.00000 -0.00406 0.00182 -0.00225 -2.63819 D259 -3.07664 0.00008 0.00392 0.00346 0.00737 -3.06928 D260 -0.98151 0.00009 0.00333 0.00323 0.00656 -0.97495 D261 1.13050 0.00002 0.00387 0.00307 0.00695 1.13745 D262 0.97225 0.00003 0.00030 -0.00001 0.00029 0.97255 D263 3.12786 -0.00001 0.00065 0.00032 0.00097 3.12883 D264 -1.05777 -0.00001 0.00038 -0.00004 0.00034 -1.05743 Item Value Threshold Converged? Maximum Force 0.002680 0.002500 NO RMS Force 0.000306 0.001667 YES Maximum Displacement 0.055251 0.010000 NO RMS Displacement 0.009373 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078556 0.588386 1.618378 2 6 0 -0.643076 -0.777548 1.483053 3 8 0 0.786751 0.721165 0.377470 4 6 0 -0.849596 1.806793 1.870036 5 8 0 -1.886850 -0.869383 2.194598 6 6 0 0.143050 -1.952398 2.070675 7 6 0 1.711398 1.754485 0.235023 8 6 0 -2.097763 1.463862 2.679170 9 8 0 -0.111656 2.879857 2.463244 10 6 0 -2.762484 0.224863 2.072981 11 8 0 1.491467 -1.955417 1.618385 12 8 0 2.718214 1.211007 -0.620497 13 6 0 1.098898 3.051447 -0.371182 14 8 0 -2.939828 2.602087 2.701298 15 8 0 -3.108753 0.543337 0.744867 16 6 0 1.992256 -3.195080 1.208338 17 6 0 3.860912 2.051344 -0.850178 18 6 0 2.140516 3.789437 -1.215365 19 8 0 -0.048571 2.734276 -1.151717 20 6 0 -3.983100 -0.361874 0.062707 21 8 0 1.674093 -3.491655 -0.142023 22 6 0 3.516519 -3.186807 1.395095 23 6 0 3.542748 3.547077 -0.670516 24 6 0 5.056967 1.561935 -0.037878 25 8 0 1.807703 5.168175 -1.232070 26 6 0 -3.670847 -0.228786 -1.438956 27 6 0 -5.451650 0.010117 0.334385 28 6 0 2.208238 -2.562686 -1.106237 29 6 0 4.121945 -2.176695 0.424003 30 8 0 3.837529 -2.889647 2.738368 31 8 0 4.434021 4.357724 -1.441754 32 8 0 5.558150 0.381109 -0.651717 33 8 0 -4.596940 -1.031912 -2.198532 34 6 0 -2.266102 -0.664219 -1.829147 35 6 0 -6.381986 -0.808859 -0.564521 36 8 0 -5.796131 -0.119369 1.714511 37 6 0 3.754022 -2.558707 -1.011544 38 6 0 1.744154 -3.012944 -2.476842 39 8 0 5.548615 -2.070794 0.640803 40 6 0 -5.949459 -0.686970 -2.036067 41 8 0 -2.009823 -1.957953 -1.311614 42 8 0 -7.713066 -0.387060 -0.331663 43 8 0 4.384596 -1.756953 -1.987055 44 8 0 0.352107 -2.713481 -2.627066 45 8 0 -6.246197 0.622584 -2.468197 46 1 0 0.806356 0.546213 2.444979 47 1 0 -0.822038 -0.954783 0.421780 48 1 0 -1.180173 2.177450 0.899453 49 1 0 -0.370758 -2.877213 1.786331 50 1 0 0.135893 -1.872627 3.166586 51 1 0 2.150158 2.009796 1.214160 52 1 0 -1.806349 1.177085 3.707277 53 1 0 -0.042396 2.704596 3.415733 54 1 0 -3.652115 -0.064957 2.639850 55 1 0 0.821142 3.701724 0.467086 56 1 0 -3.852882 2.296944 2.824576 57 1 0 1.543788 -4.010167 1.788019 58 1 0 4.116671 1.922595 -1.908837 59 1 0 2.103711 3.368927 -2.233136 60 1 0 -0.430225 3.586189 -1.419286 61 1 0 -3.775438 -1.391918 0.375552 62 1 0 3.875455 -4.194815 1.124786 63 1 0 3.582819 3.852875 0.386277 64 1 0 4.750574 1.382628 1.001880 65 1 0 5.844171 2.333581 -0.030180 66 1 0 2.556427 5.613239 -1.664750 67 1 0 -3.789524 0.826039 -1.721996 68 1 0 -5.590093 1.070987 0.106647 69 1 0 1.831433 -1.551063 -0.910162 70 1 0 3.717360 -1.186554 0.652029 71 1 0 4.794579 -2.719066 2.744591 72 1 0 5.235447 4.523132 -0.924240 73 1 0 5.789358 -0.297393 0.014427 74 1 0 -2.213535 -0.652628 -2.929426 75 1 0 -1.553930 0.082778 -1.451608 76 1 0 -6.260805 -1.877658 -0.304979 77 1 0 -5.965698 -1.058760 1.894345 78 1 0 4.095037 -3.590615 -1.198633 79 1 0 1.919946 -4.093819 -2.577201 80 1 0 2.336939 -2.480631 -3.230197 81 1 0 5.992833 -2.632583 -0.016526 82 1 0 -6.489769 -1.426738 -2.647660 83 1 0 -1.125255 -2.238477 -1.620925 84 1 0 -8.254223 -0.653076 -1.091070 85 1 0 4.510772 -0.850970 -1.633224 86 1 0 0.052849 -3.064340 -3.478662 87 1 0 -5.956650 0.685457 -3.393253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0986100 0.0477215 0.0412974 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6942.7778130913 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32041499 A.U. after 10 cycles Convg = 0.2301D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002295142 RMS 0.000225051 Step number 39 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 9.80D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00090 0.00245 0.00269 0.00300 0.00452 Eigenvalues --- 0.00477 0.00495 0.00533 0.00646 0.00702 Eigenvalues --- 0.00727 0.00869 0.00954 0.01075 0.01115 Eigenvalues --- 0.01196 0.01252 0.01299 0.01305 0.01323 Eigenvalues --- 0.01331 0.01338 0.01346 0.01356 0.01386 Eigenvalues --- 0.01437 0.01469 0.01531 0.01642 0.01822 Eigenvalues --- 0.02270 0.02431 0.02642 0.02741 0.02878 Eigenvalues --- 0.02975 0.03087 0.03126 0.03260 0.03435 Eigenvalues --- 0.03603 0.04023 0.04086 0.04184 0.04332 Eigenvalues --- 0.04399 0.04470 0.04509 0.04608 0.04642 Eigenvalues --- 0.04669 0.04744 0.04798 0.04842 0.04882 Eigenvalues --- 0.04947 0.04993 0.05008 0.05106 0.05124 Eigenvalues --- 0.05210 0.05238 0.05279 0.05376 0.05511 Eigenvalues --- 0.05561 0.05623 0.05741 0.05802 0.05884 Eigenvalues --- 0.05934 0.06002 0.06067 0.06143 0.06172 Eigenvalues --- 0.06268 0.06333 0.06404 0.06470 0.06551 Eigenvalues --- 0.06573 0.06615 0.06797 0.06820 0.06891 Eigenvalues --- 0.06921 0.07001 0.07104 0.07187 0.07252 Eigenvalues --- 0.07354 0.07495 0.07732 0.07983 0.08071 Eigenvalues --- 0.08372 0.08682 0.08904 0.08998 0.09332 Eigenvalues --- 0.09731 0.10000 0.10376 0.10652 0.10758 Eigenvalues --- 0.10960 0.11078 0.11223 0.11293 0.11502 Eigenvalues --- 0.11575 0.12376 0.12692 0.13625 0.13703 Eigenvalues --- 0.13910 0.13971 0.14651 0.15177 0.15509 Eigenvalues --- 0.15768 0.15914 0.15996 0.15999 0.16002 Eigenvalues --- 0.16003 0.16006 0.16017 0.16035 0.16125 Eigenvalues --- 0.16155 0.16210 0.16332 0.16579 0.16669 Eigenvalues --- 0.16913 0.17009 0.17296 0.17481 0.17700 Eigenvalues --- 0.18160 0.18364 0.18618 0.18957 0.19054 Eigenvalues --- 0.19459 0.19683 0.19871 0.20008 0.20664 Eigenvalues --- 0.20856 0.21482 0.21833 0.22688 0.22895 Eigenvalues --- 0.23410 0.24698 0.25292 0.25453 0.25733 Eigenvalues --- 0.25947 0.26309 0.26364 0.26590 0.26823 Eigenvalues --- 0.26943 0.27009 0.27127 0.27400 0.27465 Eigenvalues --- 0.27619 0.27848 0.28080 0.28311 0.28568 Eigenvalues --- 0.29523 0.31393 0.32143 0.34008 0.34171 Eigenvalues --- 0.34201 0.34273 0.34286 0.34289 0.34299 Eigenvalues --- 0.34317 0.34321 0.34343 0.34373 0.34390 Eigenvalues --- 0.34407 0.34419 0.34429 0.34455 0.34506 Eigenvalues --- 0.34523 0.34569 0.34590 0.34601 0.34629 Eigenvalues --- 0.34647 0.34730 0.34766 0.34793 0.34888 Eigenvalues --- 0.35185 0.35662 0.36722 0.37504 0.37748 Eigenvalues --- 0.37952 0.38191 0.38324 0.38622 0.38784 Eigenvalues --- 0.38929 0.39084 0.39355 0.40284 0.40994 Eigenvalues --- 0.41123 0.41177 0.41364 0.41394 0.41426 Eigenvalues --- 0.41517 0.41563 0.41725 0.41949 0.42027 Eigenvalues --- 0.42321 0.42448 0.44459 0.46250 0.49532 Eigenvalues --- 0.51056 0.51151 0.51195 0.51263 0.51306 Eigenvalues --- 0.51342 0.51354 0.51371 0.51385 0.51402 Eigenvalues --- 0.51460 0.51549 0.51844 0.53094 0.61942 Eigenvalues --- 0.89514 0.99788 2.56360 7.91158 19.94887 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.70942 -0.33175 -0.75637 0.14666 0.16326 DIIS coeff's: 0.09397 0.02974 -0.03606 -0.04638 0.04914 DIIS coeff's: -0.00214 -0.04833 0.05176 -0.03377 0.00109 DIIS coeff's: 0.05279 -0.04907 -0.00431 0.02736 -0.00001 DIIS coeff's: -0.03268 0.01569 Cosine: 0.662 > 0.500 Length: 0.888 GDIIS step was calculated using 22 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00839484 RMS(Int)= 0.00004996 Iteration 2 RMS(Cart)= 0.00017440 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000628 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93050 0.00045 0.00050 0.00017 0.00067 2.93117 R2 2.71162 0.00026 -0.00025 0.00007 -0.00018 2.71145 R3 2.93323 0.00006 0.00034 -0.00001 0.00033 2.93356 R4 2.08277 -0.00001 0.00022 -0.00006 0.00016 2.08293 R5 2.71339 0.00035 -0.00011 0.00006 -0.00004 2.71335 R6 2.89293 0.00019 -0.00021 -0.00004 -0.00025 2.89268 R7 2.06122 0.00006 0.00008 0.00008 0.00016 2.06138 R8 2.63413 0.00036 0.00012 0.00020 0.00032 2.63445 R9 2.88468 -0.00003 0.00013 0.00010 0.00023 2.88490 R10 2.70430 -0.00001 0.00003 0.00002 0.00005 2.70435 R11 2.06032 -0.00001 0.00002 -0.00004 -0.00002 2.06030 R12 2.65834 0.00004 -0.00003 -0.00012 -0.00015 2.65820 R13 2.68767 0.00020 -0.00042 -0.00013 -0.00055 2.68712 R14 2.07021 0.00003 0.00022 0.00001 0.00023 2.07044 R15 2.07650 0.00001 -0.00001 -0.00003 -0.00004 2.07646 R16 2.69971 0.00029 0.00022 0.00000 0.00023 2.69994 R17 2.94261 -0.00008 -0.00068 0.00015 -0.00052 2.94209 R18 2.08419 -0.00001 0.00007 0.00008 0.00015 2.08434 R19 2.89346 -0.00009 -0.00040 0.00014 -0.00026 2.89320 R20 2.67590 0.00003 0.00009 0.00005 0.00014 2.67604 R21 2.09083 -0.00002 -0.00007 -0.00005 -0.00012 2.09071 R22 1.83483 0.00000 -0.00002 0.00006 0.00004 1.83487 R23 2.66258 -0.00024 -0.00012 0.00026 0.00014 2.66272 R24 2.06731 0.00000 -0.00005 0.00004 -0.00001 2.06730 R25 2.64271 0.00009 0.00011 -0.00008 0.00002 2.64273 R26 2.71534 0.00031 0.00075 -0.00004 0.00071 2.71605 R27 2.89211 -0.00010 0.00028 -0.00008 0.00021 2.89232 R28 2.69013 0.00002 -0.00006 0.00004 -0.00001 2.69012 R29 2.07242 -0.00004 -0.00018 0.00004 -0.00015 2.07227 R30 1.83408 -0.00000 -0.00004 0.00003 -0.00001 1.83407 R31 2.70517 -0.00006 -0.00013 0.00007 -0.00006 2.70511 R32 2.68092 0.00024 -0.00026 0.00009 -0.00017 2.68075 R33 2.90202 0.00001 -0.00002 0.00014 0.00012 2.90214 R34 2.07140 0.00002 0.00001 -0.00008 -0.00008 2.07133 R35 2.90964 -0.00004 -0.00001 0.00009 0.00007 2.90971 R36 2.88448 -0.00004 -0.00011 0.00024 0.00013 2.88461 R37 2.07246 -0.00000 0.00005 -0.00012 -0.00007 2.07239 R38 2.87950 -0.00002 0.00061 -0.00005 0.00056 2.88006 R39 2.68046 0.00000 -0.00009 -0.00004 -0.00014 2.68032 R40 2.08217 -0.00001 -0.00002 -0.00001 -0.00004 2.08213 R41 1.83509 -0.00000 -0.00004 0.00007 0.00003 1.83512 R42 2.90932 -0.00040 -0.00020 0.00012 -0.00009 2.90924 R43 2.90848 -0.00001 -0.00003 -0.00015 -0.00018 2.90830 R44 2.07180 -0.00001 0.00004 -0.00009 -0.00005 2.07175 R45 2.72409 0.00019 -0.00034 0.00005 -0.00029 2.72380 R46 2.88447 -0.00028 -0.00030 0.00014 -0.00017 2.88430 R47 2.66963 -0.00004 -0.00006 0.00007 0.00000 2.66963 R48 2.08554 0.00002 -0.00007 -0.00009 -0.00016 2.08538 R49 2.70325 0.00005 0.00007 -0.00007 0.00001 2.70326 R50 2.08036 -0.00002 -0.00017 0.00003 -0.00014 2.08022 R51 2.68736 0.00005 0.00041 0.00002 0.00043 2.68778 R52 2.07623 0.00002 -0.00009 -0.00004 -0.00014 2.07609 R53 2.08315 -0.00003 -0.00013 -0.00004 -0.00018 2.08297 R54 1.83788 0.00001 -0.00003 0.00008 0.00005 1.83793 R55 2.72515 -0.00000 0.00018 0.00003 0.00021 2.72536 R56 2.87534 -0.00039 -0.00017 0.00014 -0.00003 2.87531 R57 2.07599 0.00000 -0.00005 0.00002 -0.00003 2.07596 R58 2.89337 0.00005 0.00007 0.00016 0.00024 2.89361 R59 2.69919 -0.00001 0.00003 -0.00007 -0.00004 2.69915 R60 2.06705 0.00000 0.00004 0.00003 0.00007 2.06712 R61 2.92659 -0.00018 0.00023 -0.00029 -0.00007 2.92653 R62 2.86383 0.00015 0.00003 0.00013 0.00016 2.86399 R63 2.07337 0.00002 0.00005 0.00004 0.00009 2.07346 R64 2.89202 -0.00003 -0.00061 0.00028 -0.00033 2.89169 R65 2.73430 0.00004 0.00026 -0.00002 0.00024 2.73454 R66 2.06669 -0.00002 0.00015 -0.00009 0.00006 2.06675 R67 1.83710 -0.00001 0.00000 -0.00002 -0.00001 1.83709 R68 1.82968 -0.00000 -0.00002 0.00005 0.00004 1.82972 R69 1.84920 -0.00001 0.00028 -0.00004 0.00024 1.84944 R70 2.65551 -0.00007 -0.00035 -0.00007 -0.00042 2.65510 R71 2.67733 -0.00005 -0.00034 0.00013 -0.00021 2.67712 R72 2.08171 -0.00002 -0.00009 -0.00003 -0.00012 2.08159 R73 2.07675 0.00002 0.00011 -0.00008 0.00003 2.07678 R74 2.90759 0.00004 0.00010 -0.00003 0.00007 2.90766 R75 2.67509 0.00004 0.00011 0.00011 0.00022 2.67530 R76 2.09101 -0.00001 -0.00003 -0.00003 -0.00006 2.09095 R77 1.83561 0.00000 -0.00001 0.00003 0.00002 1.83563 R78 2.66716 -0.00005 -0.00004 0.00060 0.00056 2.66772 R79 2.08396 -0.00001 -0.00024 -0.00001 -0.00024 2.08371 R80 2.70570 -0.00022 -0.00030 -0.00000 -0.00030 2.70540 R81 2.07807 -0.00002 -0.00002 -0.00002 -0.00005 2.07802 R82 2.07207 -0.00002 0.00004 -0.00007 -0.00003 2.07204 R83 1.83704 -0.00002 -0.00006 0.00006 -0.00000 1.83704 R84 2.66560 0.00007 0.00020 0.00029 0.00048 2.66608 R85 2.08148 -0.00001 0.00000 -0.00007 -0.00006 2.08142 R86 1.84848 -0.00005 0.00000 0.00004 0.00004 1.84853 R87 1.83246 -0.00001 -0.00007 -0.00001 -0.00008 1.83238 R88 1.85340 0.00003 -0.00041 0.00036 -0.00004 1.85336 R89 1.83008 -0.00001 0.00001 -0.00001 0.00001 1.83009 R90 1.83558 0.00001 -0.00000 0.00005 0.00005 1.83563 A1 1.80874 0.00064 0.00077 0.00053 0.00130 1.81004 A2 2.01230 -0.00019 0.00072 0.00035 0.00106 2.01336 A3 1.91668 0.00004 -0.00121 -0.00020 -0.00140 1.91528 A4 1.94195 -0.00050 0.00081 -0.00040 0.00042 1.94236 A5 1.90309 0.00007 -0.00036 0.00001 -0.00036 1.90273 A6 1.87895 -0.00004 -0.00075 -0.00028 -0.00103 1.87792 A7 2.00004 -0.00005 0.00017 0.00020 0.00037 2.00041 A8 1.98615 0.00064 -0.00211 -0.00035 -0.00246 1.98370 A9 1.88008 -0.00020 0.00110 0.00053 0.00162 1.88171 A10 1.77779 -0.00072 0.00002 -0.00003 -0.00001 1.77778 A11 1.90672 0.00022 0.00013 0.00003 0.00016 1.90689 A12 1.91031 0.00010 0.00070 -0.00044 0.00026 1.91057 A13 2.07642 -0.00060 -0.00049 -0.00029 -0.00079 2.07564 A14 1.98071 0.00009 0.00004 0.00013 0.00016 1.98087 A15 1.92565 -0.00003 0.00015 -0.00026 -0.00010 1.92555 A16 1.87951 -0.00000 0.00020 -0.00012 0.00009 1.87960 A17 1.95020 -0.00017 -0.00075 0.00021 -0.00053 1.94967 A18 1.87583 0.00007 0.00027 0.00001 0.00028 1.87611 A19 1.84465 0.00005 0.00014 0.00001 0.00015 1.84480 A20 2.03375 0.00017 0.00077 0.00000 0.00077 2.03452 A21 1.94595 0.00230 -0.00121 0.00097 -0.00024 1.94571 A22 1.88324 -0.00058 0.00024 0.00025 0.00048 1.88373 A23 1.90051 -0.00050 0.00100 -0.00040 0.00061 1.90112 A24 1.93942 -0.00054 0.00029 0.00012 0.00041 1.93983 A25 1.90021 -0.00087 0.00024 -0.00049 -0.00025 1.89996 A26 1.89346 0.00016 -0.00054 -0.00049 -0.00103 1.89244 A27 1.82005 0.00055 0.00025 0.00042 0.00068 1.82073 A28 1.97827 -0.00049 0.00045 0.00004 0.00051 1.97878 A29 1.92279 0.00005 -0.00040 0.00016 -0.00025 1.92254 A30 1.94006 -0.00014 -0.00011 -0.00046 -0.00059 1.93948 A31 1.91701 0.00004 -0.00003 -0.00021 -0.00023 1.91678 A32 1.88524 0.00001 -0.00017 0.00005 -0.00013 1.88511 A33 1.90383 0.00025 0.00027 -0.00035 -0.00008 1.90374 A34 1.89014 0.00002 0.00030 0.00060 0.00090 1.89104 A35 1.91283 -0.00014 -0.00034 0.00016 -0.00018 1.91266 A36 1.98064 -0.00013 0.00000 -0.00008 -0.00008 1.98057 A37 1.84677 -0.00003 -0.00010 0.00029 0.00019 1.84696 A38 1.92885 0.00003 -0.00015 -0.00064 -0.00079 1.92806 A39 1.88397 -0.00000 0.00005 0.00000 0.00005 1.88402 A40 1.90179 -0.00010 0.00007 0.00026 0.00033 1.90212 A41 1.99357 -0.00023 0.00040 -0.00040 -0.00001 1.99356 A42 1.82897 0.00022 -0.00003 0.00000 -0.00003 1.82894 A43 1.87231 0.00042 -0.00036 -0.00012 -0.00048 1.87183 A44 1.94150 -0.00014 -0.00001 0.00016 0.00015 1.94164 A45 1.92673 -0.00018 -0.00006 0.00012 0.00007 1.92679 A46 2.02043 -0.00017 0.00322 0.00070 0.00392 2.02435 A47 2.01938 -0.00006 -0.00125 -0.00044 -0.00175 2.01763 A48 1.92694 0.00016 -0.00035 -0.00038 -0.00075 1.92619 A49 1.92297 -0.00014 -0.00082 0.00041 -0.00041 1.92256 A50 1.87122 -0.00000 0.00013 0.00022 0.00036 1.87158 A51 1.93221 0.00007 0.00113 -0.00040 0.00073 1.93295 A52 1.88396 -0.00013 -0.00042 0.00034 -0.00008 1.88389 A53 1.92523 0.00004 0.00030 -0.00016 0.00014 1.92537 A54 1.88462 0.00000 0.00023 -0.00002 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D163 1.05719 -0.00017 -0.00332 -0.00123 -0.00456 1.05264 D164 -3.11775 -0.00074 -0.00361 -0.00158 -0.00519 -3.12294 D165 -1.03961 -0.00024 -0.00299 -0.00178 -0.00477 -1.04438 D166 -1.02709 -0.00021 -0.00266 -0.00024 -0.00290 -1.02999 D167 3.06833 -0.00019 -0.00199 -0.00017 -0.00216 3.06617 D168 1.05953 -0.00013 -0.00308 -0.00072 -0.00381 1.05572 D169 3.13063 -0.00011 -0.00238 0.00059 -0.00179 3.12884 D170 0.94286 -0.00010 -0.00171 0.00066 -0.00105 0.94181 D171 -1.06594 -0.00003 -0.00280 0.00010 -0.00270 -1.06864 D172 0.99352 -0.00007 -0.00270 0.00028 -0.00242 0.99110 D173 -1.19425 -0.00006 -0.00203 0.00035 -0.00168 -1.19593 D174 3.08014 0.00000 -0.00312 -0.00021 -0.00333 3.07681 D175 -2.94198 -0.00003 -0.00282 -0.00161 -0.00444 -2.94641 D176 -0.83018 0.00007 -0.00349 -0.00255 -0.00603 -0.83621 D177 1.28780 -0.00002 -0.00322 -0.00200 -0.00521 1.28258 D178 -1.50380 -0.00001 -0.00079 0.00002 -0.00078 -1.50458 D179 2.73523 0.00001 -0.00055 -0.00017 -0.00070 2.73453 D180 0.66604 0.00001 -0.00044 -0.00014 -0.00058 0.66546 D181 -2.40587 0.00000 0.00971 -0.00122 0.00849 -2.39737 D182 -0.29499 0.00014 0.01037 -0.00115 0.00922 -0.28577 D183 1.78944 0.00016 0.01048 -0.00163 0.00885 1.79828 D184 1.04665 0.00020 0.00083 0.00013 0.00095 1.04760 D185 -3.05895 -0.00052 0.00041 0.00022 0.00062 -3.05833 D186 -1.01972 -0.00010 0.00086 0.00016 0.00102 -1.01870 D187 0.89544 -0.00018 0.00051 -0.00087 -0.00036 0.89508 D188 3.00970 -0.00014 0.00077 -0.00101 -0.00025 3.00945 D189 -1.24682 -0.00000 0.00063 -0.00086 -0.00024 -1.24706 D190 -1.23090 -0.00001 0.00088 -0.00060 0.00028 -1.23062 D191 0.88337 0.00003 0.00114 -0.00075 0.00039 0.88376 D192 2.91003 0.00017 0.00100 -0.00059 0.00040 2.91044 D193 2.99843 -0.00016 0.00059 -0.00053 0.00005 2.99848 D194 -1.17049 -0.00012 0.00085 -0.00068 0.00016 -1.17033 D195 0.85617 0.00001 0.00071 -0.00053 0.00018 0.85635 D196 -0.91126 0.00007 0.00032 0.00071 0.00103 -0.91023 D197 -3.08975 0.00005 0.00012 0.00058 0.00070 -3.08905 D198 1.09903 0.00005 0.00032 0.00086 0.00118 1.10021 D199 -3.10500 0.00003 -0.00013 0.00067 0.00054 -3.10446 D200 0.99969 0.00001 -0.00033 0.00054 0.00022 0.99991 D201 -1.09471 0.00001 -0.00012 0.00082 0.00069 -1.09401 D202 1.16366 0.00003 0.00014 0.00055 0.00069 1.16435 D203 -1.01483 0.00001 -0.00006 0.00042 0.00036 -1.01446 D204 -3.10922 0.00000 0.00014 0.00070 0.00084 -3.10838 D205 -1.39795 -0.00001 -0.00294 -0.00125 -0.00419 -1.40214 D206 0.77685 0.00003 -0.00290 -0.00088 -0.00379 0.77307 D207 2.83000 0.00001 -0.00311 -0.00093 -0.00403 2.82596 D208 -1.01414 0.00014 0.00204 0.00128 0.00330 -1.01084 D209 3.06018 0.00005 0.00193 0.00118 0.00310 3.06329 D210 1.01876 0.00010 0.00302 0.00076 0.00378 1.02254 D211 -3.08204 -0.00000 0.00198 0.00177 0.00374 -3.07830 D212 0.99228 -0.00008 0.00188 0.00167 0.00354 0.99582 D213 -1.04914 -0.00004 0.00296 0.00126 0.00422 -1.04492 D214 1.09429 0.00005 0.00222 0.00151 0.00373 1.09802 D215 -1.11457 -0.00004 0.00211 0.00142 0.00353 -1.11104 D216 3.12719 0.00001 0.00320 0.00100 0.00420 3.13139 D217 1.28429 0.00022 0.00060 -0.00255 -0.00195 1.28234 D218 -0.82680 0.00011 0.00096 -0.00259 -0.00163 -0.82843 D219 -2.89605 0.00018 0.00097 -0.00276 -0.00179 -2.89784 D220 -2.91169 0.00010 0.00129 -0.00269 -0.00141 -2.91309 D221 1.26040 -0.00001 0.00165 -0.00273 -0.00108 1.25932 D222 -0.80884 0.00006 0.00166 -0.00290 -0.00124 -0.81008 D223 -0.80540 -0.00003 0.00027 -0.00225 -0.00198 -0.80738 D224 -2.91650 -0.00014 0.00063 -0.00228 -0.00165 -2.91815 D225 1.29745 -0.00007 0.00064 -0.00246 -0.00181 1.29563 D226 1.03511 0.00003 0.00070 -0.00018 0.00053 1.03564 D227 -3.03534 -0.00000 0.00092 0.00007 0.00100 -3.03434 D228 -0.98216 0.00002 -0.00028 -0.00010 -0.00038 -0.98254 D229 -3.09265 -0.00006 -0.00037 0.00019 -0.00018 -3.09283 D230 -0.87992 -0.00008 -0.00015 0.00045 0.00029 -0.87963 D231 1.17326 -0.00006 -0.00135 0.00027 -0.00109 1.17217 D232 -1.04312 0.00000 0.00112 0.00019 0.00131 -1.04182 D233 1.16961 -0.00002 0.00134 0.00044 0.00178 1.17139 D234 -3.06040 -0.00000 0.00014 0.00027 0.00040 -3.06000 D235 1.70928 -0.00001 0.01837 0.00719 0.02556 1.73484 D236 -0.44149 0.00011 0.01965 0.00688 0.02653 -0.41496 D237 -2.53064 -0.00003 0.01881 0.00733 0.02614 -2.50450 D238 -1.03588 -0.00007 0.00139 0.00081 0.00221 -1.03367 D239 1.08844 -0.00004 0.00133 0.00093 0.00226 1.09070 D240 -3.09951 -0.00001 0.00134 0.00066 0.00201 -3.09750 D241 3.08135 0.00006 -0.00590 -0.00019 -0.00608 3.07527 D242 1.01168 0.00005 -0.00614 -0.00033 -0.00647 1.00522 D243 -1.09956 -0.00017 -0.00642 0.00013 -0.00629 -1.10585 D244 0.94536 0.00001 -0.00181 -0.00151 -0.00332 0.94204 D245 -1.23257 -0.00002 -0.00201 -0.00171 -0.00372 -1.23629 D246 2.94682 -0.00002 -0.00167 -0.00111 -0.00278 2.94404 D247 3.07240 0.00004 -0.00135 -0.00107 -0.00243 3.06997 D248 0.89448 0.00002 -0.00156 -0.00127 -0.00283 0.89165 D249 -1.20933 0.00001 -0.00122 -0.00068 -0.00189 -1.21122 D250 -1.09261 0.00002 -0.00180 -0.00167 -0.00347 -1.09609 D251 3.01265 -0.00001 -0.00201 -0.00187 -0.00387 3.00877 D252 0.90885 -0.00001 -0.00166 -0.00128 -0.00293 0.90591 D253 2.79234 -0.00009 -0.01416 -0.01344 -0.02760 2.76474 D254 0.64596 -0.00013 -0.01461 -0.01376 -0.02837 0.61759 D255 -1.42302 -0.00009 -0.01425 -0.01340 -0.02765 -1.45067 D256 1.59166 0.00006 -0.01043 0.00031 -0.01011 1.58155 D257 -0.55951 -0.00005 -0.01083 -0.00014 -0.01098 -0.57048 D258 -2.63819 -0.00000 -0.01058 0.00056 -0.01002 -2.64822 D259 -3.06928 0.00004 0.00470 0.00345 0.00815 -3.06113 D260 -0.97495 0.00015 0.00361 0.00381 0.00742 -0.96753 D261 1.13745 -0.00003 0.00414 0.00350 0.00765 1.14510 D262 0.97255 0.00004 -0.00018 0.00004 -0.00013 0.97241 D263 3.12883 -0.00003 0.00034 0.00039 0.00073 3.12957 D264 -1.05743 -0.00002 -0.00013 -0.00005 -0.00017 -1.05761 Item Value Threshold Converged? Maximum Force 0.002295 0.002500 YES RMS Force 0.000225 0.001667 YES Maximum Displacement 0.062662 0.010000 NO RMS Displacement 0.008361 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079306 0.595897 1.615650 2 6 0 -0.639260 -0.772868 1.488848 3 8 0 0.785802 0.725373 0.373534 4 6 0 -0.850058 1.814058 1.865102 5 8 0 -1.883976 -0.862926 2.198927 6 6 0 0.150264 -1.938990 2.088827 7 6 0 1.712247 1.757039 0.229126 8 6 0 -2.097752 1.471819 2.675482 9 8 0 -0.113014 2.888722 2.456583 10 6 0 -2.760530 0.230024 2.073245 11 8 0 1.493747 -1.952501 1.623159 12 8 0 2.717137 1.212186 -0.627989 13 6 0 1.101936 3.055077 -0.376275 14 8 0 -2.942131 2.608465 2.695255 15 8 0 -3.106057 0.544073 0.743809 16 6 0 1.987187 -3.194648 1.211685 17 6 0 3.863029 2.050204 -0.852515 18 6 0 2.145804 3.791483 -1.219262 19 8 0 -0.045659 2.739543 -1.157273 20 6 0 -3.981932 -0.361838 0.064614 21 8 0 1.664884 -3.489665 -0.137939 22 6 0 3.511903 -3.192717 1.395432 23 6 0 3.547095 3.546390 -0.672387 24 6 0 5.054919 1.556110 -0.036808 25 8 0 1.815767 5.170812 -1.236212 26 6 0 -3.668845 -0.235791 -1.437435 27 6 0 -5.449679 0.015466 0.332745 28 6 0 2.201571 -2.564705 -1.104362 29 6 0 4.117512 -2.182291 0.424920 30 8 0 3.836157 -2.899240 2.738739 31 8 0 4.440895 4.355850 -1.441954 32 8 0 5.556853 0.375999 -0.651930 33 8 0 -4.594891 -1.042908 -2.193039 34 6 0 -2.263866 -0.673091 -1.824614 35 6 0 -6.381565 -0.806840 -0.561719 36 8 0 -5.795818 -0.103906 1.713348 37 6 0 3.747358 -2.562930 -1.010232 38 6 0 1.737369 -3.018804 -2.473752 39 8 0 5.544783 -2.079096 0.639905 40 6 0 -5.947282 -0.696890 -2.033726 41 8 0 -2.007900 -1.964077 -1.300404 42 8 0 -7.712022 -0.380066 -0.333714 43 8 0 4.378942 -1.761632 -1.985895 44 8 0 0.345504 -2.719662 -2.624774 45 8 0 -6.244284 0.609381 -2.476316 46 1 0 0.808463 0.558439 2.441395 47 1 0 -0.815440 -0.960347 0.428784 48 1 0 -1.180998 2.182714 0.893891 49 1 0 -0.368298 -2.867798 1.826508 50 1 0 0.154645 -1.840775 3.183235 51 1 0 2.153075 2.011658 1.207603 52 1 0 -1.805674 1.188868 3.704392 53 1 0 -0.043404 2.714995 3.409348 54 1 0 -3.650290 -0.058915 2.640350 55 1 0 0.824878 3.705465 0.462035 56 1 0 -3.856449 2.300901 2.801992 57 1 0 1.535959 -4.007469 1.792330 58 1 0 4.122084 1.922261 -1.910433 59 1 0 2.109648 3.371214 -2.237135 60 1 0 -0.425593 3.591886 -1.425982 61 1 0 -3.776946 -1.391081 0.381738 62 1 0 3.867186 -4.201206 1.122448 63 1 0 3.586141 3.851769 0.384489 64 1 0 4.744460 1.374725 1.001306 65 1 0 5.843787 2.325859 -0.024361 66 1 0 2.566207 5.614568 -1.667317 67 1 0 -3.787657 0.817549 -1.725840 68 1 0 -5.585142 1.075193 0.097825 69 1 0 1.826856 -1.551666 -0.911353 70 1 0 3.713469 -1.192131 0.653980 71 1 0 4.794542 -2.736357 2.744653 72 1 0 5.241559 4.520102 -0.922859 73 1 0 5.777189 -0.308185 0.012273 74 1 0 -2.210246 -0.667075 -2.924825 75 1 0 -1.552039 0.075873 -1.450282 76 1 0 -6.264204 -1.874141 -0.294514 77 1 0 -5.971659 -1.041085 1.898671 78 1 0 4.087351 -3.594848 -1.198365 79 1 0 1.912989 -4.100026 -2.570316 80 1 0 2.330050 -2.489041 -3.228962 81 1 0 5.987818 -2.622285 -0.033654 82 1 0 -6.487442 -1.441279 -2.639760 83 1 0 -1.125456 -2.248301 -1.612462 84 1 0 -8.247806 -0.627483 -1.103096 85 1 0 4.498613 -0.853234 -1.636082 86 1 0 0.044073 -3.079225 -3.471967 87 1 0 -5.954430 0.665127 -3.401760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0984928 0.0477486 0.0412948 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6942.3815647150 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32045312 A.U. after 10 cycles Convg = 0.2567D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002210848 RMS 0.000244208 Step number 40 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 1.05D-01 DXMaxT set to 3.16D-01 Eigenvalues --- 0.00059 0.00233 0.00266 0.00280 0.00450 Eigenvalues --- 0.00474 0.00495 0.00531 0.00629 0.00707 Eigenvalues --- 0.00724 0.00864 0.00937 0.01057 0.01114 Eigenvalues --- 0.01196 0.01261 0.01297 0.01304 0.01324 Eigenvalues --- 0.01331 0.01336 0.01346 0.01355 0.01369 Eigenvalues --- 0.01402 0.01478 0.01584 0.01623 0.01815 Eigenvalues --- 0.02298 0.02429 0.02655 0.02717 0.02896 Eigenvalues --- 0.02954 0.03079 0.03113 0.03269 0.03436 Eigenvalues --- 0.03551 0.04016 0.04090 0.04191 0.04334 Eigenvalues --- 0.04391 0.04487 0.04514 0.04581 0.04641 Eigenvalues --- 0.04658 0.04741 0.04799 0.04853 0.04881 Eigenvalues --- 0.04967 0.04977 0.05010 0.05109 0.05126 Eigenvalues --- 0.05194 0.05238 0.05287 0.05409 0.05515 Eigenvalues --- 0.05557 0.05628 0.05736 0.05868 0.05890 Eigenvalues --- 0.05938 0.05996 0.06076 0.06135 0.06176 Eigenvalues --- 0.06247 0.06340 0.06407 0.06469 0.06554 Eigenvalues --- 0.06579 0.06614 0.06762 0.06820 0.06891 Eigenvalues --- 0.06910 0.06996 0.07095 0.07190 0.07252 Eigenvalues --- 0.07345 0.07498 0.07730 0.07980 0.08084 Eigenvalues --- 0.08360 0.08689 0.08917 0.08996 0.09322 Eigenvalues --- 0.09788 0.10205 0.10481 0.10679 0.10762 Eigenvalues --- 0.10945 0.11091 0.11219 0.11279 0.11498 Eigenvalues --- 0.11564 0.12423 0.12680 0.13676 0.13744 Eigenvalues --- 0.13902 0.13969 0.14610 0.15189 0.15531 Eigenvalues --- 0.15794 0.15942 0.15996 0.15999 0.16002 Eigenvalues --- 0.16004 0.16006 0.16022 0.16033 0.16118 Eigenvalues --- 0.16150 0.16240 0.16313 0.16571 0.16734 Eigenvalues --- 0.16908 0.17010 0.17345 0.17504 0.17702 Eigenvalues --- 0.18212 0.18368 0.18682 0.18951 0.19164 Eigenvalues --- 0.19601 0.19628 0.19929 0.20130 0.20680 Eigenvalues --- 0.20876 0.21697 0.21851 0.22617 0.22950 Eigenvalues --- 0.23454 0.24677 0.25258 0.25489 0.25887 Eigenvalues --- 0.25934 0.26262 0.26446 0.26609 0.26860 Eigenvalues --- 0.26970 0.27011 0.27142 0.27399 0.27492 Eigenvalues --- 0.27682 0.28049 0.28074 0.28351 0.28569 Eigenvalues --- 0.29570 0.31528 0.32270 0.34007 0.34173 Eigenvalues --- 0.34203 0.34268 0.34284 0.34289 0.34289 Eigenvalues --- 0.34310 0.34319 0.34347 0.34372 0.34390 Eigenvalues --- 0.34402 0.34416 0.34435 0.34459 0.34510 Eigenvalues --- 0.34530 0.34568 0.34590 0.34595 0.34614 Eigenvalues --- 0.34629 0.34729 0.34763 0.34794 0.34890 Eigenvalues --- 0.35387 0.35674 0.36993 0.37507 0.37756 Eigenvalues --- 0.37932 0.38126 0.38537 0.38760 0.38893 Eigenvalues --- 0.38989 0.39335 0.39379 0.40297 0.40988 Eigenvalues --- 0.41155 0.41226 0.41347 0.41400 0.41429 Eigenvalues --- 0.41515 0.41606 0.41694 0.41945 0.42115 Eigenvalues --- 0.42441 0.42578 0.44402 0.46642 0.49054 Eigenvalues --- 0.51068 0.51152 0.51200 0.51260 0.51326 Eigenvalues --- 0.51341 0.51354 0.51371 0.51394 0.51456 Eigenvalues --- 0.51482 0.51537 0.51882 0.52641 0.63651 Eigenvalues --- 0.94706 1.00082 2.58934 7.81044 19.22649 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.337 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.17511 0.82524 -1.16461 -0.21227 0.20060 DIIS coeff's: 0.19588 -0.01208 0.07084 -0.07266 -0.01286 DIIS coeff's: 0.02778 0.01010 -0.02373 0.02914 -0.04138 DIIS coeff's: -0.00279 0.05316 -0.05191 -0.00175 0.02712 DIIS coeff's: -0.01895 Cosine: 0.603 > 0.500 Length: 0.880 GDIIS step was calculated using 21 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01047998 RMS(Int)= 0.00008530 Iteration 2 RMS(Cart)= 0.00024658 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93117 0.00049 0.00064 -0.00000 0.00063 2.93180 R2 2.71145 0.00012 -0.00026 -0.00001 -0.00027 2.71118 R3 2.93356 0.00005 0.00040 -0.00003 0.00037 2.93393 R4 2.08293 -0.00003 0.00019 0.00000 0.00019 2.08312 R5 2.71335 0.00046 -0.00006 -0.00005 -0.00011 2.71323 R6 2.89268 0.00017 -0.00023 -0.00006 -0.00028 2.89239 R7 2.06138 0.00007 0.00015 0.00001 0.00016 2.06155 R8 2.63445 0.00026 0.00026 -0.00002 0.00024 2.63469 R9 2.88490 -0.00010 0.00016 0.00004 0.00020 2.88511 R10 2.70435 -0.00002 0.00009 -0.00010 -0.00000 2.70434 R11 2.06030 -0.00001 -0.00000 -0.00002 -0.00002 2.06028 R12 2.65820 0.00003 0.00002 -0.00025 -0.00023 2.65797 R13 2.68712 0.00030 -0.00047 -0.00032 -0.00079 2.68633 R14 2.07044 0.00002 0.00026 0.00003 0.00030 2.07074 R15 2.07646 0.00002 -0.00003 -0.00000 -0.00003 2.07643 R16 2.69994 0.00014 0.00026 -0.00007 0.00021 2.70015 R17 2.94209 -0.00001 -0.00056 0.00003 -0.00053 2.94156 R18 2.08434 -0.00002 0.00007 -0.00000 0.00007 2.08441 R19 2.89320 -0.00023 -0.00042 -0.00008 -0.00049 2.89271 R20 2.67604 0.00005 0.00015 0.00009 0.00024 2.67627 R21 2.09071 -0.00001 -0.00009 -0.00006 -0.00015 2.09057 R22 1.83487 -0.00002 -0.00001 0.00004 0.00003 1.83491 R23 2.66272 -0.00028 -0.00001 0.00037 0.00036 2.66308 R24 2.06730 0.00000 -0.00005 0.00003 -0.00002 2.06728 R25 2.64273 0.00012 0.00029 -0.00039 -0.00010 2.64263 R26 2.71605 0.00026 0.00086 -0.00019 0.00066 2.71672 R27 2.89232 -0.00016 0.00020 -0.00002 0.00019 2.89251 R28 2.69012 -0.00002 -0.00011 0.00004 -0.00008 2.69004 R29 2.07227 0.00001 -0.00014 0.00002 -0.00011 2.07216 R30 1.83407 -0.00001 -0.00003 -0.00001 -0.00004 1.83403 R31 2.70511 -0.00011 -0.00014 0.00004 -0.00010 2.70501 R32 2.68075 0.00038 -0.00019 0.00016 -0.00003 2.68072 R33 2.90214 0.00004 0.00012 0.00009 0.00021 2.90235 R34 2.07133 0.00002 -0.00005 -0.00002 -0.00007 2.07126 R35 2.90971 -0.00005 0.00000 0.00013 0.00011 2.90982 R36 2.88461 0.00001 -0.00026 0.00019 -0.00007 2.88454 R37 2.07239 -0.00001 0.00004 -0.00010 -0.00006 2.07233 R38 2.88006 -0.00014 0.00060 -0.00004 0.00056 2.88061 R39 2.68032 0.00002 -0.00011 0.00001 -0.00010 2.68022 R40 2.08213 -0.00000 -0.00005 0.00000 -0.00005 2.08208 R41 1.83512 -0.00002 -0.00001 0.00002 0.00002 1.83514 R42 2.90924 -0.00050 -0.00024 0.00017 -0.00007 2.90917 R43 2.90830 -0.00003 -0.00006 -0.00014 -0.00021 2.90809 R44 2.07175 -0.00001 0.00001 -0.00003 -0.00003 2.07173 R45 2.72380 0.00023 -0.00043 0.00012 -0.00031 2.72349 R46 2.88430 -0.00021 -0.00035 -0.00007 -0.00042 2.88388 R47 2.66963 -0.00004 -0.00005 0.00011 0.00006 2.66969 R48 2.08538 0.00002 -0.00009 -0.00013 -0.00022 2.08516 R49 2.70326 0.00006 0.00010 -0.00001 0.00009 2.70335 R50 2.08022 0.00001 -0.00018 0.00007 -0.00011 2.08011 R51 2.68778 -0.00018 0.00030 0.00002 0.00031 2.68810 R52 2.07609 0.00004 -0.00012 0.00001 -0.00011 2.07598 R53 2.08297 0.00001 -0.00013 0.00001 -0.00012 2.08286 R54 1.83793 -0.00002 -0.00002 0.00005 0.00003 1.83796 R55 2.72536 -0.00003 0.00019 -0.00000 0.00019 2.72555 R56 2.87531 -0.00047 -0.00013 -0.00002 -0.00015 2.87516 R57 2.07596 0.00001 -0.00005 0.00004 -0.00001 2.07596 R58 2.89361 0.00003 0.00019 0.00008 0.00026 2.89387 R59 2.69915 0.00001 0.00001 -0.00006 -0.00005 2.69911 R60 2.06712 0.00000 0.00006 0.00005 0.00010 2.06722 R61 2.92653 -0.00026 0.00013 -0.00050 -0.00038 2.92615 R62 2.86399 0.00017 0.00016 -0.00001 0.00015 2.86414 R63 2.07346 0.00002 0.00007 0.00002 0.00010 2.07356 R64 2.89169 -0.00009 -0.00073 0.00018 -0.00055 2.89114 R65 2.73454 -0.00003 0.00027 -0.00004 0.00022 2.73476 R66 2.06675 0.00001 0.00014 -0.00001 0.00013 2.06689 R67 1.83709 -0.00002 0.00001 -0.00004 -0.00003 1.83706 R68 1.82972 -0.00002 0.00001 0.00002 0.00003 1.82975 R69 1.84944 0.00005 0.00027 0.00002 0.00029 1.84973 R70 2.65510 -0.00009 -0.00039 -0.00030 -0.00069 2.65441 R71 2.67712 -0.00004 -0.00032 0.00015 -0.00016 2.67696 R72 2.08159 0.00000 -0.00012 -0.00002 -0.00014 2.08145 R73 2.07678 0.00003 0.00009 -0.00005 0.00004 2.07682 R74 2.90766 0.00002 0.00014 -0.00015 -0.00001 2.90765 R75 2.67530 0.00005 0.00015 0.00020 0.00035 2.67566 R76 2.09095 -0.00001 -0.00005 -0.00005 -0.00009 2.09086 R77 1.83563 -0.00001 -0.00000 0.00001 0.00000 1.83564 R78 2.66772 -0.00015 0.00009 0.00050 0.00059 2.66832 R79 2.08371 -0.00000 -0.00030 -0.00002 -0.00032 2.08339 R80 2.70540 -0.00020 -0.00038 0.00024 -0.00015 2.70526 R81 2.07802 -0.00001 -0.00002 -0.00008 -0.00010 2.07792 R82 2.07204 -0.00001 0.00002 0.00002 0.00003 2.07208 R83 1.83704 0.00004 -0.00003 0.00006 0.00003 1.83707 R84 2.66608 0.00007 0.00030 0.00041 0.00071 2.66679 R85 2.08142 -0.00001 -0.00002 -0.00007 -0.00009 2.08132 R86 1.84853 -0.00007 -0.00001 0.00015 0.00014 1.84867 R87 1.83238 -0.00004 -0.00008 -0.00008 -0.00016 1.83223 R88 1.85336 0.00001 -0.00046 0.00036 -0.00010 1.85325 R89 1.83009 -0.00002 0.00002 0.00003 0.00005 1.83014 R90 1.83563 -0.00001 0.00001 0.00003 0.00004 1.83567 A1 1.81004 0.00062 0.00094 0.00050 0.00144 1.81148 A2 2.01336 -0.00017 0.00088 0.00036 0.00122 2.01458 A3 1.91528 0.00013 -0.00122 -0.00035 -0.00156 1.91372 A4 1.94236 -0.00038 0.00070 -0.00054 0.00015 1.94252 A5 1.90273 -0.00008 -0.00044 0.00016 -0.00029 1.90244 A6 1.87792 -0.00010 -0.00087 -0.00013 -0.00099 1.87694 A7 2.00041 -0.00016 0.00016 0.00021 0.00035 2.00076 A8 1.98370 0.00080 -0.00248 -0.00020 -0.00268 1.98102 A9 1.88171 -0.00016 0.00131 0.00052 0.00183 1.88354 A10 1.77778 -0.00064 0.00037 -0.00027 0.00011 1.77789 A11 1.90689 0.00023 0.00026 -0.00014 0.00012 1.90701 A12 1.91057 -0.00008 0.00037 -0.00018 0.00019 1.91076 A13 2.07564 -0.00109 -0.00076 -0.00046 -0.00122 2.07442 A14 1.98087 0.00011 0.00001 0.00005 0.00005 1.98091 A15 1.92555 -0.00006 0.00029 -0.00038 -0.00009 1.92545 A16 1.87960 0.00000 0.00006 0.00011 0.00017 1.87977 A17 1.94967 -0.00019 -0.00057 0.00003 -0.00054 1.94913 A18 1.87611 0.00010 0.00021 0.00024 0.00045 1.87655 A19 1.84480 0.00003 0.00003 -0.00002 0.00001 1.84481 A20 2.03452 0.00024 0.00095 -0.00008 0.00086 2.03538 A21 1.94571 0.00221 -0.00148 0.00087 -0.00062 1.94510 A22 1.88373 -0.00058 0.00050 0.00011 0.00061 1.88434 A23 1.90112 -0.00048 0.00117 -0.00024 0.00093 1.90204 A24 1.93983 -0.00064 0.00050 -0.00010 0.00040 1.94023 A25 1.89996 -0.00073 0.00008 -0.00028 -0.00021 1.89975 A26 1.89244 0.00017 -0.00073 -0.00039 -0.00111 1.89132 A27 1.82073 0.00065 0.00030 0.00058 0.00090 1.82163 A28 1.97878 -0.00069 0.00022 0.00016 0.00040 1.97919 A29 1.92254 0.00008 -0.00021 -0.00028 -0.00050 1.92204 A30 1.93948 -0.00001 -0.00029 -0.00019 -0.00052 1.93896 A31 1.91678 -0.00015 -0.00005 -0.00020 -0.00024 1.91654 A32 1.88511 0.00013 0.00001 -0.00007 -0.00005 1.88506 A33 1.90374 0.00028 0.00007 -0.00031 -0.00025 1.90349 A34 1.89104 0.00003 0.00054 0.00073 0.00128 1.89232 A35 1.91266 -0.00016 -0.00034 0.00020 -0.00014 1.91251 A36 1.98057 -0.00015 0.00003 -0.00021 -0.00018 1.98039 A37 1.84696 -0.00004 0.00001 0.00023 0.00024 1.84720 A38 1.92806 0.00004 -0.00033 -0.00065 -0.00098 1.92707 A39 1.88402 -0.00002 0.00008 -0.00011 -0.00003 1.88399 A40 1.90212 -0.00009 0.00031 0.00022 0.00052 1.90265 A41 1.99356 -0.00023 0.00037 -0.00000 0.00037 1.99393 A42 1.82894 0.00026 -0.00009 0.00011 0.00002 1.82897 A43 1.87183 0.00044 -0.00056 -0.00030 -0.00086 1.87098 A44 1.94164 -0.00018 0.00008 -0.00010 -0.00002 1.94162 A45 1.92679 -0.00021 -0.00008 0.00008 0.00000 1.92680 A46 2.02435 -0.00099 0.00389 0.00081 0.00470 2.02905 A47 2.01763 -0.00016 -0.00143 -0.00037 -0.00189 2.01574 A48 1.92619 0.00013 -0.00034 -0.00040 -0.00079 1.92540 A49 1.92256 -0.00011 -0.00071 0.00022 -0.00047 1.92208 A50 1.87158 0.00002 0.00025 0.00011 0.00038 1.87195 A51 1.93295 0.00002 0.00090 -0.00011 0.00081 1.93376 A52 1.88389 -0.00010 -0.00035 0.00029 -0.00005 1.88384 A53 1.92537 0.00004 0.00024 -0.00011 0.00011 1.92548 A54 1.88483 0.00000 0.00028 0.00004 0.00032 1.88515 A55 2.04503 -0.00093 0.00059 -0.00021 0.00038 2.04540 A56 1.96544 0.00067 0.00012 0.00047 0.00059 1.96603 A57 1.89019 -0.00011 -0.00078 -0.00025 -0.00103 1.88915 A58 1.93644 -0.00021 -0.00022 0.00006 -0.00017 1.93627 A59 1.91735 -0.00041 0.00011 0.00020 0.00030 1.91765 A60 1.82992 0.00016 0.00050 -0.00059 -0.00009 1.82983 A61 1.92438 -0.00012 0.00035 0.00012 0.00046 1.92484 A62 1.96568 0.00001 -0.00006 -0.00031 -0.00044 1.96525 A63 1.92870 0.00047 -0.00028 0.00023 -0.00002 1.92868 A64 1.84523 -0.00013 -0.00002 -0.00020 -0.00020 1.84503 A65 1.99569 -0.00053 0.00082 -0.00026 0.00059 1.99628 A66 1.84906 0.00006 -0.00036 0.00028 -0.00007 1.84899 A67 1.86846 0.00014 -0.00019 0.00030 0.00010 1.86856 A68 1.93058 -0.00008 -0.00023 -0.00008 -0.00035 1.93023 A69 1.89208 0.00005 -0.00004 0.00020 0.00020 1.89228 A70 1.87854 0.00002 0.00038 -0.00020 0.00017 1.87871 A71 1.95479 -0.00004 -0.00016 -0.00000 -0.00016 1.95463 A72 1.87583 0.00007 -0.00011 0.00018 0.00009 1.87591 A73 1.93078 -0.00002 0.00018 -0.00011 0.00005 1.93084 A74 1.84695 -0.00002 0.00008 -0.00001 0.00006 1.84701 A75 1.86155 0.00015 -0.00014 0.00083 0.00069 1.86225 A76 1.92380 -0.00009 0.00050 -0.00078 -0.00027 1.92353 A77 1.92035 -0.00000 0.00012 -0.00001 0.00011 1.92046 A78 1.92183 -0.00003 -0.00101 -0.00038 -0.00140 1.92042 A79 1.89765 -0.00017 -0.00020 0.00009 -0.00011 1.89754 A80 1.93701 0.00013 0.00068 0.00027 0.00095 1.93796 A81 2.00407 0.00017 0.00086 0.00056 0.00142 2.00548 A82 1.89514 0.00025 -0.00105 -0.00036 -0.00141 1.89373 A83 1.91974 -0.00019 -0.00015 -0.00017 -0.00031 1.91943 A84 1.86386 0.00004 0.00058 0.00024 0.00082 1.86468 A85 1.95630 0.00002 0.00046 0.00013 0.00059 1.95689 A86 1.89647 -0.00016 0.00007 0.00022 0.00030 1.89677 A87 1.92962 0.00004 0.00007 -0.00006 0.00001 1.92963 A88 1.87858 0.00011 0.00004 0.00016 0.00015 1.87873 A89 1.93768 0.00000 -0.00016 0.00014 0.00001 1.93769 A90 1.95477 -0.00003 0.00035 -0.00019 0.00016 1.95493 A91 1.86549 -0.00007 -0.00013 0.00010 -0.00001 1.86548 A92 1.90976 -0.00002 -0.00015 -0.00002 -0.00015 1.90961 A93 1.91491 0.00002 0.00002 -0.00018 -0.00016 1.91475 A94 1.88915 0.00040 -0.00007 0.00056 0.00049 1.88964 A95 1.91531 0.00003 0.00074 -0.00016 0.00058 1.91589 A96 1.91645 -0.00026 -0.00062 0.00011 -0.00051 1.91593 A97 1.95131 -0.00008 0.00018 -0.00009 0.00009 1.95140 A98 1.90894 -0.00015 -0.00051 -0.00021 -0.00072 1.90822 A99 1.88270 0.00004 0.00025 -0.00021 0.00004 1.88274 A100 1.84363 -0.00002 0.00011 -0.00003 0.00008 1.84371 A101 1.91216 0.00012 -0.00046 -0.00037 -0.00084 1.91132 A102 1.99603 -0.00088 -0.00047 0.00055 0.00009 1.99611 A103 1.88878 0.00028 0.00012 0.00025 0.00037 1.88915 A104 1.87418 0.00032 0.00067 -0.00028 0.00039 1.87457 A105 1.90669 -0.00014 -0.00008 0.00000 -0.00007 1.90662 A106 1.88456 0.00031 0.00024 -0.00017 0.00006 1.88462 A107 1.92514 0.00001 -0.00022 0.00053 0.00030 1.92544 A108 1.95954 0.00003 0.00052 -0.00008 0.00045 1.95999 A109 1.89462 -0.00004 -0.00007 -0.00026 -0.00033 1.89430 A110 1.95224 0.00000 0.00001 -0.00001 0.00001 1.95225 A111 1.89594 -0.00001 -0.00012 -0.00024 -0.00036 1.89558 A112 1.83231 0.00001 -0.00014 0.00001 -0.00013 1.83217 A113 1.90884 -0.00007 0.00072 -0.00038 0.00033 1.90917 A114 1.87497 0.00056 -0.00031 -0.00024 -0.00055 1.87442 A115 1.92557 -0.00013 0.00016 0.00004 0.00021 1.92579 A116 1.94012 -0.00081 -0.00070 0.00006 -0.00064 1.93949 A117 1.90618 0.00020 -0.00056 0.00064 0.00008 1.90626 A118 1.90813 0.00025 0.00068 -0.00014 0.00055 1.90868 A119 1.91315 -0.00012 -0.00067 -0.00011 -0.00078 1.91236 A120 1.92207 0.00009 -0.00013 0.00015 0.00002 1.92210 A121 1.89609 0.00002 -0.00005 -0.00008 -0.00013 1.89596 A122 1.97759 -0.00012 -0.00024 -0.00056 -0.00081 1.97678 A123 1.90950 0.00017 -0.00017 -0.00025 -0.00043 1.90908 A124 1.84284 -0.00003 0.00134 0.00090 0.00224 1.84508 A125 1.84094 0.00002 0.00026 0.00005 0.00031 1.84125 A126 1.90101 -0.00002 -0.00002 -0.00008 -0.00010 1.90091 A127 1.94548 0.00003 0.00055 0.00009 0.00063 1.94611 A128 2.00515 -0.00006 -0.00001 0.00052 0.00050 2.00565 A129 1.91196 -0.00092 -0.00006 0.00014 0.00008 1.91205 A130 1.87291 0.00031 0.00027 0.00026 0.00053 1.87344 A131 1.89183 0.00018 -0.00046 0.00012 -0.00034 1.89149 A132 1.94525 0.00033 0.00017 -0.00021 -0.00004 1.94522 A133 1.95841 0.00021 0.00008 -0.00012 -0.00004 1.95837 A134 1.88069 -0.00008 -0.00002 -0.00017 -0.00019 1.88050 A135 1.92697 0.00002 0.00041 0.00021 0.00061 1.92758 A136 1.89228 0.00001 0.00041 0.00044 0.00085 1.89313 A137 1.88850 -0.00000 -0.00012 0.00014 0.00002 1.88853 A138 1.97990 0.00001 -0.00020 -0.00020 -0.00040 1.97950 A139 1.84421 -0.00004 -0.00010 -0.00001 -0.00010 1.84410 A140 1.93004 -0.00001 -0.00042 -0.00058 -0.00100 1.92904 A141 1.88484 -0.00000 0.00033 0.00005 0.00038 1.88522 A142 1.87417 0.00015 0.00049 0.00030 0.00077 1.87494 A143 1.98800 -0.00003 0.00061 0.00038 0.00101 1.98901 A144 1.87164 -0.00003 0.00049 0.00012 0.00061 1.87226 A145 1.98098 -0.00005 -0.00092 -0.00060 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3.00877 -0.00001 -0.00298 -0.00265 -0.00563 3.00314 D252 0.90591 -0.00002 -0.00236 -0.00199 -0.00435 0.90156 D253 2.76474 -0.00013 -0.01965 -0.02124 -0.04089 2.72385 D254 0.61759 -0.00017 -0.02033 -0.02169 -0.04202 0.57557 D255 -1.45067 -0.00012 -0.01979 -0.02114 -0.04093 -1.49159 D256 1.58155 0.00012 -0.01087 -0.00147 -0.01233 1.56922 D257 -0.57048 -0.00002 -0.01126 -0.00170 -0.01295 -0.58344 D258 -2.64822 0.00007 -0.01072 -0.00102 -0.01175 -2.65996 D259 -3.06113 0.00001 0.00621 0.00526 0.01147 -3.04966 D260 -0.96753 0.00017 0.00530 0.00559 0.01089 -0.95664 D261 1.14510 -0.00005 0.00567 0.00536 0.01102 1.15612 D262 0.97241 0.00005 -0.00021 -0.00001 -0.00021 0.97220 D263 3.12957 -0.00003 0.00053 0.00053 0.00105 3.13061 D264 -1.05761 -0.00002 -0.00017 -0.00001 -0.00018 -1.05779 Item Value Threshold Converged? Maximum Force 0.002211 0.002500 YES RMS Force 0.000244 0.001667 YES Maximum Displacement 0.073204 0.010000 NO RMS Displacement 0.010442 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079748 0.604942 1.612556 2 6 0 -0.634549 -0.767340 1.495961 3 8 0 0.783960 0.730677 0.368924 4 6 0 -0.851635 1.822458 1.858813 5 8 0 -1.880214 -0.855767 2.204459 6 6 0 0.159437 -1.922900 2.109939 7 6 0 1.712591 1.760284 0.222636 8 6 0 -2.098330 1.480705 2.671138 9 8 0 -0.116140 2.899795 2.447346 10 6 0 -2.758255 0.235268 2.073977 11 8 0 1.496660 -1.948419 1.628309 12 8 0 2.715755 1.213800 -0.635644 13 6 0 1.104934 3.059505 -0.382180 14 8 0 -2.946188 2.614958 2.688236 15 8 0 -3.103553 0.544206 0.743082 16 6 0 1.981572 -3.193144 1.214676 17 6 0 3.865178 2.049160 -0.854197 18 6 0 2.151122 3.793364 -1.224692 19 8 0 -0.043294 2.745884 -1.162947 20 6 0 -3.981116 -0.362749 0.067581 21 8 0 1.654912 -3.485709 -0.134418 22 6 0 3.506712 -3.199240 1.395706 23 6 0 3.551414 3.546029 -0.675450 24 6 0 5.051690 1.551650 -0.032815 25 8 0 1.823932 5.173296 -1.243183 26 6 0 -3.666683 -0.246094 -1.434910 27 6 0 -5.447871 0.021519 0.330579 28 6 0 2.195453 -2.565555 -1.103031 29 6 0 4.113600 -2.189555 0.425575 30 8 0 3.834420 -2.909591 2.739036 31 8 0 4.447821 4.353597 -1.444058 32 8 0 5.555435 0.371452 -0.646673 33 8 0 -4.592448 -1.058570 -2.185291 34 6 0 -2.261368 -0.685503 -1.818151 35 6 0 -6.381706 -0.804980 -0.558208 36 8 0 -5.796604 -0.084382 1.711602 37 6 0 3.741035 -2.569306 -1.008876 38 6 0 1.730447 -3.022841 -2.471174 39 8 0 5.541681 -2.090993 0.638132 40 6 0 -5.944651 -0.711241 -2.030512 41 8 0 -2.005349 -1.972884 -1.285403 42 8 0 -7.711329 -0.371352 -0.337231 43 8 0 4.376900 -1.770211 -1.984017 44 8 0 0.340212 -2.717906 -2.624877 45 8 0 -6.242064 0.590456 -2.487277 46 1 0 0.810531 0.573527 2.437251 47 1 0 -0.807584 -0.966801 0.437478 48 1 0 -1.183354 2.188067 0.886728 49 1 0 -0.364174 -2.855987 1.873447 50 1 0 0.177715 -1.803399 3.202069 51 1 0 2.155114 2.014020 1.200616 52 1 0 -1.805078 1.202608 3.700954 53 1 0 -0.045408 2.728234 3.400439 54 1 0 -3.647929 -0.052763 2.641660 55 1 0 0.829278 3.710487 0.456051 56 1 0 -3.861723 2.304020 2.772118 57 1 0 1.526686 -4.003550 1.795774 58 1 0 4.128964 1.920835 -1.910866 59 1 0 2.115566 3.372330 -2.242240 60 1 0 -0.420833 3.598815 -1.433193 61 1 0 -3.779682 -1.390894 0.390443 62 1 0 3.857241 -4.208610 1.120313 63 1 0 3.589294 3.852133 0.381198 64 1 0 4.736045 1.369739 1.003580 65 1 0 5.841842 2.319907 -0.015889 66 1 0 2.576069 5.615321 -1.673141 67 1 0 -3.785726 0.805220 -1.730509 68 1 0 -5.579329 1.079659 0.086166 69 1 0 1.824455 -1.550483 -0.913259 70 1 0 3.710860 -1.198882 0.655046 71 1 0 4.794670 -2.758218 2.745285 72 1 0 5.247841 4.516871 -0.923635 73 1 0 5.764217 -0.317092 0.016982 74 1 0 -2.206268 -0.686513 -2.918230 75 1 0 -1.550278 0.066195 -1.447855 76 1 0 -6.269867 -1.870198 -0.280722 77 1 0 -5.980670 -1.018512 1.904194 78 1 0 4.077973 -3.601942 -1.197559 79 1 0 1.901398 -4.105199 -2.562676 80 1 0 2.325983 -2.498951 -3.228258 81 1 0 5.982370 -2.610427 -0.055434 82 1 0 -6.484350 -1.461882 -2.629110 83 1 0 -1.125625 -2.261321 -1.601478 84 1 0 -8.238405 -0.590397 -1.120992 85 1 0 4.489878 -0.859549 -1.638037 86 1 0 0.035279 -3.088336 -3.466143 87 1 0 -5.951617 0.636592 -3.413085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0983695 0.0477725 0.0412886 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6941.8473283770 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32048700 A.U. after 11 cycles Convg = 0.1142D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001729521 RMS 0.000239963 Step number 41 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.37D-01 DXMaxT set to 4.10D-01 Eigenvalues --- 0.00041 0.00234 0.00264 0.00278 0.00452 Eigenvalues --- 0.00473 0.00495 0.00529 0.00629 0.00703 Eigenvalues --- 0.00724 0.00849 0.00928 0.01039 0.01127 Eigenvalues --- 0.01194 0.01263 0.01269 0.01303 0.01323 Eigenvalues --- 0.01331 0.01332 0.01345 0.01351 0.01378 Eigenvalues --- 0.01406 0.01488 0.01557 0.01706 0.01824 Eigenvalues --- 0.02288 0.02423 0.02655 0.02709 0.02903 Eigenvalues --- 0.02961 0.03070 0.03106 0.03277 0.03441 Eigenvalues --- 0.03536 0.04014 0.04094 0.04195 0.04340 Eigenvalues --- 0.04413 0.04479 0.04530 0.04569 0.04640 Eigenvalues --- 0.04659 0.04743 0.04800 0.04862 0.04888 Eigenvalues --- 0.04972 0.04982 0.05019 0.05113 0.05127 Eigenvalues --- 0.05193 0.05238 0.05293 0.05433 0.05521 Eigenvalues --- 0.05557 0.05629 0.05734 0.05857 0.05904 Eigenvalues --- 0.05938 0.05996 0.06076 0.06139 0.06214 Eigenvalues --- 0.06252 0.06347 0.06405 0.06466 0.06548 Eigenvalues --- 0.06586 0.06625 0.06760 0.06825 0.06890 Eigenvalues --- 0.06907 0.06989 0.07085 0.07193 0.07254 Eigenvalues --- 0.07344 0.07502 0.07727 0.07970 0.08076 Eigenvalues --- 0.08346 0.08685 0.08932 0.08996 0.09303 Eigenvalues --- 0.09788 0.10153 0.10454 0.10660 0.10782 Eigenvalues --- 0.10957 0.11104 0.11211 0.11283 0.11492 Eigenvalues --- 0.11561 0.12463 0.12663 0.13676 0.13761 Eigenvalues --- 0.13877 0.13993 0.14624 0.15198 0.15526 Eigenvalues --- 0.15788 0.15975 0.15996 0.15999 0.16001 Eigenvalues --- 0.16004 0.16008 0.16024 0.16042 0.16113 Eigenvalues --- 0.16150 0.16239 0.16303 0.16558 0.16723 Eigenvalues --- 0.16912 0.17009 0.17371 0.17511 0.17700 Eigenvalues --- 0.18260 0.18377 0.18706 0.18955 0.19179 Eigenvalues --- 0.19583 0.19627 0.19916 0.20147 0.20677 Eigenvalues --- 0.20853 0.21815 0.21979 0.22609 0.23034 Eigenvalues --- 0.23354 0.24666 0.25202 0.25486 0.25869 Eigenvalues --- 0.25976 0.26239 0.26525 0.26614 0.26893 Eigenvalues --- 0.26969 0.27011 0.27143 0.27421 0.27473 Eigenvalues --- 0.27662 0.27988 0.28137 0.28314 0.28565 Eigenvalues --- 0.29656 0.31372 0.32255 0.34003 0.34174 Eigenvalues --- 0.34203 0.34266 0.34282 0.34289 0.34290 Eigenvalues --- 0.34311 0.34320 0.34359 0.34375 0.34390 Eigenvalues --- 0.34395 0.34414 0.34432 0.34461 0.34509 Eigenvalues --- 0.34526 0.34568 0.34590 0.34596 0.34627 Eigenvalues --- 0.34633 0.34730 0.34763 0.34794 0.34891 Eigenvalues --- 0.35414 0.35822 0.37060 0.37651 0.37764 Eigenvalues --- 0.37932 0.38076 0.38537 0.38767 0.38893 Eigenvalues --- 0.38955 0.39347 0.40236 0.40502 0.40982 Eigenvalues --- 0.41168 0.41276 0.41374 0.41414 0.41479 Eigenvalues --- 0.41516 0.41646 0.41683 0.41956 0.42304 Eigenvalues --- 0.42561 0.43051 0.44404 0.46809 0.49195 Eigenvalues --- 0.51068 0.51140 0.51203 0.51262 0.51323 Eigenvalues --- 0.51341 0.51355 0.51371 0.51395 0.51452 Eigenvalues --- 0.51509 0.51623 0.51825 0.52443 0.66063 Eigenvalues --- 0.91035 1.00538 2.65119 7.77332 18.53064 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.493 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.07291 1.97383 0.46005 -1.45173 -0.30194 DIIS coeff's: 0.16369 -0.07191 0.18767 0.03778 -0.06505 DIIS coeff's: -0.01519 0.00782 0.00601 0.01237 -0.00398 DIIS coeff's: -0.01233 Cosine: 0.516 > 0.500 Length: 1.090 GDIIS step was calculated using 16 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.01526270 RMS(Int)= 0.00015774 Iteration 2 RMS(Cart)= 0.00064481 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93180 0.00033 0.00087 0.00001 0.00088 2.93268 R2 2.71118 0.00008 -0.00065 0.00008 -0.00057 2.71061 R3 2.93393 0.00002 0.00048 -0.00001 0.00048 2.93440 R4 2.08312 -0.00006 0.00041 -0.00006 0.00035 2.08347 R5 2.71323 0.00053 0.00013 -0.00022 -0.00009 2.71314 R6 2.89239 0.00008 -0.00025 -0.00012 -0.00036 2.89203 R7 2.06155 0.00008 0.00028 0.00005 0.00033 2.06188 R8 2.63469 0.00013 -0.00009 0.00018 0.00009 2.63478 R9 2.88511 -0.00008 0.00027 0.00001 0.00028 2.88539 R10 2.70434 -0.00001 0.00009 -0.00005 0.00005 2.70439 R11 2.06028 -0.00003 -0.00003 -0.00001 -0.00003 2.06025 R12 2.65797 -0.00003 0.00017 -0.00032 -0.00014 2.65782 R13 2.68633 0.00040 -0.00089 -0.00043 -0.00132 2.68501 R14 2.07074 -0.00001 0.00034 0.00010 0.00044 2.07118 R15 2.07643 0.00001 0.00001 -0.00004 -0.00002 2.07641 R16 2.70015 0.00001 0.00040 -0.00009 0.00031 2.70045 R17 2.94156 0.00006 -0.00032 -0.00031 -0.00063 2.94093 R18 2.08441 0.00000 0.00025 -0.00013 0.00013 2.08453 R19 2.89271 -0.00018 -0.00021 -0.00041 -0.00061 2.89210 R20 2.67627 0.00005 0.00005 0.00022 0.00027 2.67654 R21 2.09057 -0.00000 -0.00014 -0.00006 -0.00020 2.09037 R22 1.83491 -0.00003 0.00006 -0.00001 0.00005 1.83496 R23 2.66308 -0.00038 0.00000 0.00036 0.00036 2.66344 R24 2.06728 0.00002 -0.00006 -0.00001 -0.00006 2.06722 R25 2.64263 0.00003 0.00057 -0.00065 -0.00007 2.64255 R26 2.71672 0.00011 0.00098 -0.00016 0.00082 2.71753 R27 2.89251 -0.00020 0.00017 0.00002 0.00020 2.89271 R28 2.69004 -0.00004 -0.00018 0.00000 -0.00018 2.68986 R29 2.07216 0.00004 -0.00026 0.00010 -0.00016 2.07199 R30 1.83403 -0.00002 -0.00002 -0.00005 -0.00007 1.83396 R31 2.70501 -0.00020 0.00009 -0.00011 -0.00001 2.70499 R32 2.68072 0.00050 -0.00042 0.00019 -0.00022 2.68049 R33 2.90235 0.00004 0.00012 0.00014 0.00026 2.90261 R34 2.07126 0.00002 -0.00018 0.00006 -0.00012 2.07114 R35 2.90982 -0.00000 0.00010 0.00007 0.00017 2.90999 R36 2.88454 0.00012 0.00018 -0.00015 0.00003 2.88457 R37 2.07233 -0.00002 -0.00006 -0.00003 -0.00009 2.07225 R38 2.88061 -0.00024 0.00075 0.00000 0.00075 2.88136 R39 2.68022 0.00002 -0.00017 0.00003 -0.00014 2.68008 R40 2.08208 0.00001 -0.00007 -0.00002 -0.00008 2.08199 R41 1.83514 -0.00002 0.00010 -0.00006 0.00003 1.83517 R42 2.90917 -0.00060 -0.00016 -0.00009 -0.00025 2.90892 R43 2.90809 -0.00009 -0.00011 -0.00007 -0.00018 2.90791 R44 2.07173 -0.00001 -0.00005 0.00001 -0.00004 2.07169 R45 2.72349 0.00037 -0.00034 0.00000 -0.00034 2.72314 R46 2.88388 -0.00012 -0.00036 -0.00027 -0.00063 2.88325 R47 2.66969 -0.00007 0.00017 0.00001 0.00018 2.66987 R48 2.08516 0.00003 -0.00022 -0.00009 -0.00031 2.08486 R49 2.70335 0.00005 -0.00015 0.00017 0.00002 2.70336 R50 2.08011 0.00004 -0.00021 0.00006 -0.00015 2.07996 R51 2.68810 -0.00025 0.00064 -0.00010 0.00055 2.68865 R52 2.07598 0.00005 -0.00020 0.00005 -0.00015 2.07583 R53 2.08286 0.00005 -0.00017 0.00003 -0.00013 2.08272 R54 1.83796 -0.00003 0.00004 -0.00001 0.00003 1.83799 R55 2.72555 -0.00003 0.00042 -0.00009 0.00032 2.72588 R56 2.87516 -0.00051 0.00013 -0.00030 -0.00017 2.87499 R57 2.07596 0.00001 -0.00007 0.00005 -0.00001 2.07594 R58 2.89387 0.00003 0.00025 0.00005 0.00031 2.89417 R59 2.69911 0.00002 -0.00003 -0.00002 -0.00005 2.69905 R60 2.06722 0.00000 0.00005 0.00007 0.00012 2.06734 R61 2.92615 -0.00026 -0.00004 -0.00061 -0.00066 2.92549 R62 2.86414 0.00020 0.00013 -0.00001 0.00012 2.86426 R63 2.07356 0.00003 -0.00001 0.00005 0.00004 2.07360 R64 2.89114 -0.00017 -0.00083 -0.00000 -0.00084 2.89030 R65 2.73476 -0.00014 0.00015 -0.00006 0.00008 2.73484 R66 2.06689 0.00002 0.00001 0.00016 0.00017 2.06706 R67 1.83706 -0.00003 0.00000 -0.00006 -0.00006 1.83700 R68 1.82975 -0.00002 0.00007 -0.00003 0.00004 1.82979 R69 1.84973 0.00000 0.00006 0.00007 0.00013 1.84986 R70 2.65441 -0.00008 -0.00031 -0.00058 -0.00089 2.65352 R71 2.67696 -0.00003 -0.00080 0.00040 -0.00041 2.67655 R72 2.08145 0.00002 -0.00000 -0.00008 -0.00008 2.08138 R73 2.07682 0.00004 0.00006 0.00000 0.00006 2.07688 R74 2.90765 0.00000 0.00022 -0.00025 -0.00003 2.90762 R75 2.67566 0.00007 0.00008 0.00034 0.00042 2.67608 R76 2.09086 -0.00002 -0.00007 -0.00005 -0.00012 2.09074 R77 1.83564 -0.00002 0.00003 -0.00003 -0.00000 1.83563 R78 2.66832 -0.00007 0.00070 0.00034 0.00104 2.66936 R79 2.08339 -0.00000 -0.00027 -0.00007 -0.00033 2.08306 R80 2.70526 -0.00019 -0.00077 0.00048 -0.00029 2.70497 R81 2.07792 0.00000 -0.00001 -0.00009 -0.00010 2.07782 R82 2.07208 -0.00000 -0.00003 0.00006 0.00004 2.07211 R83 1.83707 0.00007 -0.00006 0.00007 0.00001 1.83708 R84 2.66679 0.00008 0.00029 0.00054 0.00084 2.66763 R85 2.08132 -0.00002 -0.00004 -0.00007 -0.00010 2.08122 R86 1.84867 -0.00011 0.00008 0.00015 0.00024 1.84890 R87 1.83223 -0.00007 -0.00003 -0.00016 -0.00019 1.83203 R88 1.85325 0.00003 -0.00055 0.00028 -0.00027 1.85299 R89 1.83014 -0.00004 0.00001 0.00002 0.00003 1.83017 R90 1.83567 -0.00003 0.00004 -0.00000 0.00004 1.83571 A1 1.81148 0.00023 0.00188 0.00042 0.00229 1.81377 A2 2.01458 -0.00010 0.00104 0.00051 0.00153 2.01611 A3 1.91372 0.00020 -0.00178 -0.00059 -0.00236 1.91135 A4 1.94252 -0.00002 0.00050 0.00010 0.00059 1.94311 A5 1.90244 -0.00016 -0.00023 -0.00022 -0.00045 1.90199 A6 1.87694 -0.00014 -0.00139 -0.00025 -0.00163 1.87531 A7 2.00076 -0.00019 -0.00051 0.00049 -0.00004 2.00072 A8 1.98102 0.00068 -0.00312 -0.00075 -0.00386 1.97716 A9 1.88354 -0.00016 0.00209 0.00066 0.00276 1.88629 A10 1.77789 -0.00044 0.00045 -0.00028 0.00017 1.77806 A11 1.90701 0.00027 0.00062 -0.00021 0.00041 1.90742 A12 1.91076 -0.00016 0.00046 0.00001 0.00048 1.91124 A13 2.07442 -0.00061 -0.00031 -0.00031 -0.00062 2.07380 A14 1.98091 0.00008 -0.00001 -0.00005 -0.00007 1.98084 A15 1.92545 -0.00006 0.00011 -0.00024 -0.00013 1.92532 A16 1.87977 0.00001 0.00031 0.00002 0.00033 1.88010 A17 1.94913 -0.00014 -0.00073 -0.00013 -0.00085 1.94828 A18 1.87655 0.00008 0.00053 0.00015 0.00068 1.87723 A19 1.84481 0.00002 -0.00017 0.00030 0.00014 1.84495 A20 2.03538 0.00025 0.00103 0.00016 0.00118 2.03656 A21 1.94510 0.00173 -0.00167 0.00027 -0.00140 1.94370 A22 1.88434 -0.00052 0.00050 0.00008 0.00058 1.88492 A23 1.90204 -0.00032 0.00103 0.00058 0.00161 1.90366 A24 1.94023 -0.00042 0.00107 -0.00049 0.00058 1.94081 A25 1.89975 -0.00066 0.00024 -0.00007 0.00017 1.89992 A26 1.89132 0.00016 -0.00117 -0.00037 -0.00154 1.88979 A27 1.82163 0.00048 0.00067 0.00037 0.00105 1.82267 A28 1.97919 -0.00060 0.00068 -0.00015 0.00054 1.97973 A29 1.92204 0.00011 0.00013 -0.00056 -0.00043 1.92161 A30 1.93896 0.00006 -0.00074 -0.00002 -0.00080 1.93816 A31 1.91654 -0.00023 -0.00026 0.00004 -0.00022 1.91632 A32 1.88506 0.00018 -0.00046 0.00030 -0.00015 1.88491 A33 1.90349 0.00025 -0.00005 -0.00026 -0.00032 1.90317 A34 1.89232 0.00004 0.00094 0.00071 0.00166 1.89398 A35 1.91251 -0.00015 -0.00052 0.00020 -0.00031 1.91220 A36 1.98039 -0.00014 0.00011 -0.00026 -0.00015 1.98024 A37 1.84720 -0.00003 0.00006 0.00022 0.00028 1.84748 A38 1.92707 0.00003 -0.00060 -0.00062 -0.00122 1.92585 A39 1.88399 -0.00002 -0.00001 -0.00009 -0.00010 1.88389 A40 1.90265 -0.00007 0.00014 0.00050 0.00064 1.90329 A41 1.99393 -0.00030 0.00004 0.00058 0.00063 1.99456 A42 1.82897 0.00026 0.00003 -0.00006 -0.00003 1.82894 A43 1.87098 0.00048 -0.00045 -0.00085 -0.00130 1.86968 A44 1.94162 -0.00018 0.00027 -0.00018 0.00009 1.94172 A45 1.92680 -0.00023 -0.00000 0.00003 0.00003 1.92683 A46 2.02905 -0.00094 0.00572 0.00186 0.00759 2.03664 A47 2.01574 -0.00010 -0.00228 -0.00000 -0.00234 2.01340 A48 1.92540 0.00008 -0.00089 -0.00003 -0.00094 1.92446 A49 1.92208 -0.00001 -0.00029 -0.00034 -0.00063 1.92146 A50 1.87195 0.00002 0.00037 0.00008 0.00045 1.87240 A51 1.93376 -0.00009 0.00099 0.00019 0.00119 1.93495 A52 1.88384 -0.00002 -0.00033 0.00001 -0.00031 1.88353 A53 1.92548 0.00003 0.00013 0.00009 0.00022 1.92570 A54 1.88515 0.00000 0.00029 0.00013 0.00042 1.88557 A55 2.04540 -0.00116 0.00105 -0.00011 0.00095 2.04635 A56 1.96603 0.00068 -0.00038 0.00065 0.00028 1.96631 A57 1.88915 -0.00015 -0.00102 -0.00069 -0.00171 1.88744 A58 1.93627 -0.00016 0.00008 0.00004 0.00012 1.93639 A59 1.91765 -0.00046 -0.00003 0.00013 0.00007 1.91773 A60 1.82983 0.00017 0.00092 -0.00039 0.00053 1.83036 A61 1.92484 -0.00009 0.00051 0.00030 0.00082 1.92566 A62 1.96525 -0.00001 -0.00054 0.00003 -0.00055 1.96470 A63 1.92868 0.00069 -0.00106 0.00069 -0.00035 1.92832 A64 1.84503 -0.00023 0.00008 -0.00037 -0.00028 1.84475 A65 1.99628 -0.00079 0.00233 -0.00093 0.00140 1.99768 A66 1.84899 0.00017 -0.00068 0.00025 -0.00042 1.84858 A67 1.86856 0.00018 -0.00027 0.00037 0.00010 1.86866 A68 1.93023 -0.00004 -0.00093 0.00034 -0.00061 1.92962 A69 1.89228 0.00005 0.00005 0.00010 0.00016 1.89244 A70 1.87871 -0.00001 0.00060 -0.00025 0.00035 1.87906 A71 1.95463 -0.00005 0.00007 -0.00024 -0.00016 1.95447 A72 1.87591 0.00006 0.00016 0.00009 0.00026 1.87617 A73 1.93084 -0.00001 0.00007 -0.00004 0.00003 1.93086 A74 1.84701 -0.00003 0.00021 -0.00019 0.00002 1.84703 A75 1.86225 0.00014 -0.00051 0.00076 0.00025 1.86250 A76 1.92353 -0.00009 0.00047 -0.00048 -0.00000 1.92353 A77 1.92046 -0.00001 0.00010 0.00005 0.00014 1.92061 A78 1.92042 -0.00000 -0.00098 -0.00071 -0.00170 1.91872 A79 1.89754 -0.00017 0.00021 -0.00017 0.00004 1.89758 A80 1.93796 0.00013 0.00066 0.00055 0.00121 1.93918 A81 2.00548 0.00015 -0.00001 0.00109 0.00104 2.00652 A82 1.89373 0.00026 -0.00139 -0.00077 -0.00219 1.89153 A83 1.91943 -0.00020 -0.00071 0.00013 -0.00058 1.91885 A84 1.86468 0.00004 0.00118 0.00025 0.00143 1.86611 A85 1.95689 0.00001 0.00058 0.00017 0.00075 1.95763 A86 1.89677 -0.00016 0.00039 0.00018 0.00059 1.89736 A87 1.92963 0.00005 -0.00002 0.00004 0.00001 1.92964 A88 1.87873 0.00016 -0.00050 0.00054 0.00002 1.87875 A89 1.93769 0.00002 -0.00028 0.00024 -0.00004 1.93766 A90 1.95493 -0.00008 0.00074 -0.00041 0.00033 1.95526 A91 1.86548 -0.00010 0.00026 -0.00018 0.00009 1.86557 A92 1.90961 -0.00003 -0.00015 -0.00008 -0.00023 1.90938 A93 1.91475 0.00003 -0.00010 -0.00009 -0.00019 1.91455 A94 1.88964 0.00071 -0.00144 0.00093 -0.00052 1.88913 A95 1.91589 0.00001 -0.00015 0.00059 0.00044 1.91633 A96 1.91593 -0.00038 0.00138 -0.00127 0.00011 1.91605 A97 1.95140 -0.00023 0.00017 0.00021 0.00038 1.95179 A98 1.90822 -0.00018 -0.00044 -0.00022 -0.00066 1.90756 A99 1.88274 0.00006 0.00053 -0.00029 0.00024 1.88298 A100 1.84371 -0.00004 0.00015 -0.00000 0.00014 1.84386 A101 1.91132 0.00012 -0.00041 -0.00045 -0.00087 1.91045 A102 1.99611 -0.00096 0.00008 0.00019 0.00027 1.99639 A103 1.88915 0.00030 0.00001 0.00026 0.00027 1.88942 A104 1.87457 0.00038 0.00004 0.00026 0.00031 1.87488 A105 1.90662 -0.00015 -0.00007 -0.00001 -0.00008 1.90654 A106 1.88462 0.00033 0.00036 -0.00025 0.00010 1.88472 A107 1.92544 0.00002 -0.00017 0.00059 0.00040 1.92585 A108 1.95999 -0.00000 0.00043 0.00018 0.00061 1.96060 A109 1.89430 -0.00005 -0.00017 -0.00026 -0.00043 1.89387 A110 1.95225 0.00003 0.00005 -0.00012 -0.00007 1.95218 A111 1.89558 -0.00002 -0.00014 -0.00034 -0.00048 1.89510 A112 1.83217 0.00002 -0.00000 -0.00012 -0.00013 1.83205 A113 1.90917 -0.00006 0.00164 -0.00057 0.00104 1.91021 A114 1.87442 0.00063 -0.00076 -0.00011 -0.00086 1.87356 A115 1.92579 -0.00017 -0.00010 0.00017 0.00007 1.92586 A116 1.93949 -0.00089 -0.00014 -0.00009 -0.00022 1.93927 A117 1.90626 0.00023 -0.00139 0.00084 -0.00055 1.90571 A118 1.90868 0.00026 0.00077 -0.00026 0.00051 1.90919 A119 1.91236 -0.00007 -0.00070 -0.00050 -0.00122 1.91114 A120 1.92210 0.00019 0.00000 0.00036 0.00036 1.92246 A121 1.89596 -0.00002 -0.00003 -0.00036 -0.00039 1.89557 A122 1.97678 -0.00025 -0.00067 -0.00037 -0.00103 1.97575 A123 1.90908 0.00019 -0.00060 -0.00003 -0.00064 1.90844 A124 1.84508 -0.00003 0.00211 0.00094 0.00305 1.84813 A125 1.84125 0.00002 0.00042 0.00009 0.00051 1.84176 A126 1.90091 -0.00001 -0.00011 -0.00003 -0.00014 1.90077 A127 1.94611 -0.00034 0.00075 0.00038 0.00112 1.94724 A128 2.00565 -0.00007 0.00033 0.00034 0.00064 2.00629 A129 1.91205 -0.00095 -0.00008 0.00025 0.00016 1.91221 A130 1.87344 0.00030 -0.00039 0.00039 0.00000 1.87344 A131 1.89149 0.00019 0.00025 -0.00036 -0.00011 1.89138 A132 1.94522 0.00037 0.00011 -0.00005 0.00005 1.94527 A133 1.95837 0.00020 0.00019 -0.00007 0.00012 1.95849 A134 1.88050 -0.00008 -0.00010 -0.00014 -0.00024 1.88025 A135 1.92758 0.00002 0.00013 0.00053 0.00065 1.92823 A136 1.89313 0.00003 0.00051 0.00049 0.00101 1.89413 A137 1.88853 0.00000 -0.00001 0.00004 0.00003 1.88856 A138 1.97950 0.00001 -0.00018 -0.00024 -0.00042 1.97908 A139 1.84410 -0.00004 0.00005 -0.00016 -0.00011 1.84400 A140 1.92904 -0.00002 -0.00051 -0.00068 -0.00119 1.92785 A141 1.88522 0.00001 0.00036 0.00013 0.00049 1.88571 A142 1.87494 0.00015 0.00149 -0.00017 0.00128 1.87623 A143 1.98901 0.00004 -0.00115 0.00129 0.00017 1.98918 A144 1.87226 -0.00004 0.00146 -0.00010 0.00136 1.87362 A145 1.97945 -0.00011 -0.00151 -0.00066 -0.00215 1.97730 A146 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3.00314 -0.00003 -0.00272 -0.00382 -0.00654 2.99660 D252 0.90156 -0.00002 -0.00197 -0.00305 -0.00502 0.89655 D253 2.72385 -0.00019 -0.02028 -0.02939 -0.04968 2.67417 D254 0.57557 -0.00024 -0.02070 -0.03027 -0.05096 0.52461 D255 -1.49159 -0.00018 -0.02029 -0.02944 -0.04973 -1.54132 D256 1.56922 0.00014 -0.00489 -0.00191 -0.00680 1.56242 D257 -0.58344 0.00000 -0.00474 -0.00219 -0.00693 -0.59036 D258 -2.65996 0.00011 -0.00402 -0.00156 -0.00559 -2.66555 D259 -3.04966 -0.00002 0.00850 0.00652 0.01503 -3.03464 D260 -0.95664 0.00018 0.00722 0.00680 0.01403 -0.94262 D261 1.15612 -0.00007 0.00776 0.00663 0.01439 1.17051 D262 0.97220 0.00006 0.00032 -0.00038 -0.00005 0.97215 D263 3.13061 -0.00003 0.00103 0.00038 0.00140 3.13202 D264 -1.05779 -0.00001 0.00027 -0.00031 -0.00004 -1.05783 Item Value Threshold Converged? Maximum Force 0.001730 0.002500 YES RMS Force 0.000240 0.001667 YES Maximum Displacement 0.108358 0.010000 NO RMS Displacement 0.015225 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080515 0.616909 1.610136 2 6 0 -0.628525 -0.759572 1.505367 3 8 0 0.784329 0.738130 0.366177 4 6 0 -0.853443 1.833730 1.851631 5 8 0 -1.875292 -0.845818 2.212093 6 6 0 0.171062 -1.901521 2.136815 7 6 0 1.715720 1.765067 0.218210 8 6 0 -2.099017 1.492797 2.666298 9 8 0 -0.120080 2.914505 2.436572 10 6 0 -2.755336 0.242770 2.075623 11 8 0 1.497155 -1.947668 1.628732 12 8 0 2.718563 1.215576 -0.638797 13 6 0 1.112508 3.064837 -0.389014 14 8 0 -2.951136 2.624077 2.679958 15 8 0 -3.100401 0.545528 0.743046 16 6 0 1.966172 -3.196657 1.209789 17 6 0 3.872716 2.047395 -0.848593 18 6 0 2.162555 3.793304 -1.231596 19 8 0 -0.036178 2.752587 -1.169482 20 6 0 -3.979527 -0.362630 0.071218 21 8 0 1.635280 -3.479994 -0.140119 22 6 0 3.491442 -3.219667 1.389520 23 6 0 3.560751 3.545473 -0.676175 24 6 0 5.050218 1.547120 -0.015974 25 8 0 1.838291 5.173746 -1.256734 26 6 0 -3.664173 -0.253966 -1.431542 27 6 0 -5.445471 0.027682 0.329235 28 6 0 2.185162 -2.563238 -1.106423 29 6 0 4.104610 -2.207667 0.426297 30 8 0 3.822340 -2.943178 2.734942 31 8 0 4.461451 4.348873 -1.444149 32 8 0 5.561060 0.369506 -0.629603 33 8 0 -4.589082 -1.072169 -2.177070 34 6 0 -2.258241 -0.693767 -1.811709 35 6 0 -6.381009 -0.803082 -0.554046 36 8 0 -5.796818 -0.065202 1.710503 37 6 0 3.730172 -2.577825 -1.009701 38 6 0 1.719565 -3.016841 -2.475661 39 8 0 5.533513 -2.119982 0.638391 40 6 0 -5.941336 -0.725107 -2.026471 41 8 0 -2.001279 -1.978316 -1.273185 42 8 0 -7.710035 -0.363415 -0.340082 43 8 0 4.373457 -1.776458 -1.978891 44 8 0 0.331881 -2.702060 -2.631132 45 8 0 -6.240802 0.571626 -2.497167 46 1 0 0.811769 0.592645 2.434903 47 1 0 -0.797525 -0.973811 0.448941 48 1 0 -1.185861 2.195258 0.878280 49 1 0 -0.362163 -2.838343 1.938590 50 1 0 0.212519 -1.752144 3.224612 51 1 0 2.158312 2.019246 1.196118 52 1 0 -1.804308 1.220872 3.697233 53 1 0 -0.047220 2.745112 3.389922 54 1 0 -3.644833 -0.044257 2.644026 55 1 0 0.838554 3.718513 0.447564 56 1 0 -3.867534 2.309335 2.734748 57 1 0 1.502310 -4.003627 1.788448 58 1 0 4.145197 1.916353 -1.902671 59 1 0 2.129554 3.368241 -2.247506 60 1 0 -0.408773 3.605853 -1.445534 61 1 0 -3.780877 -1.389701 0.399114 62 1 0 3.832933 -4.229777 1.106250 63 1 0 3.595069 3.855475 0.379374 64 1 0 4.723632 1.361093 1.016209 65 1 0 5.840178 2.315145 0.012137 66 1 0 2.593386 5.612806 -1.684580 67 1 0 -3.784633 0.795385 -1.733445 68 1 0 -5.573419 1.084134 0.075551 69 1 0 1.821502 -1.545483 -0.916686 70 1 0 3.705660 -1.216532 0.660779 71 1 0 4.785151 -2.809424 2.743884 72 1 0 5.259865 4.512250 -0.921260 73 1 0 5.760884 -0.323481 0.032285 74 1 0 -2.202237 -0.699487 -2.911687 75 1 0 -1.548215 0.060416 -1.444339 76 1 0 -6.274361 -1.866112 -0.266553 77 1 0 -5.989556 -0.996131 1.909986 78 1 0 4.061987 -3.610831 -1.204313 79 1 0 1.883175 -4.100341 -2.566406 80 1 0 2.319581 -2.497192 -3.232159 81 1 0 5.970876 -2.604563 -0.081995 82 1 0 -6.479918 -1.482422 -2.617521 83 1 0 -1.124503 -2.270068 -1.594751 84 1 0 -8.225768 -0.546610 -1.140289 85 1 0 4.486117 -0.867435 -1.628922 86 1 0 0.021407 -3.081342 -3.466422 87 1 0 -5.950209 0.608560 -3.423363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0981899 0.0478043 0.0412791 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6940.8166311459 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32049823 A.U. after 11 cycles Convg = 0.1300D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002658547 RMS 0.000415878 Step number 42 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.14D-01 RLast= 1.83D-01 DXMaxT set to 5.49D-01 Eigenvalues --- 0.00049 0.00251 0.00275 0.00296 0.00451 Eigenvalues --- 0.00472 0.00495 0.00530 0.00632 0.00702 Eigenvalues --- 0.00723 0.00844 0.00926 0.01046 0.01118 Eigenvalues --- 0.01191 0.01226 0.01264 0.01302 0.01319 Eigenvalues --- 0.01325 0.01331 0.01339 0.01350 0.01366 Eigenvalues --- 0.01403 0.01502 0.01541 0.01675 0.01820 Eigenvalues --- 0.02277 0.02422 0.02653 0.02713 0.02895 Eigenvalues --- 0.02955 0.03066 0.03103 0.03276 0.03437 Eigenvalues --- 0.03542 0.04013 0.04088 0.04197 0.04340 Eigenvalues --- 0.04409 0.04489 0.04529 0.04571 0.04640 Eigenvalues --- 0.04660 0.04751 0.04801 0.04866 0.04888 Eigenvalues --- 0.04972 0.04974 0.05021 0.05120 0.05127 Eigenvalues --- 0.05196 0.05242 0.05292 0.05409 0.05516 Eigenvalues --- 0.05559 0.05633 0.05736 0.05849 0.05898 Eigenvalues --- 0.05937 0.05997 0.06071 0.06143 0.06224 Eigenvalues --- 0.06236 0.06343 0.06412 0.06465 0.06535 Eigenvalues --- 0.06569 0.06614 0.06763 0.06821 0.06887 Eigenvalues --- 0.06903 0.06985 0.07073 0.07187 0.07250 Eigenvalues --- 0.07343 0.07501 0.07731 0.07963 0.08065 Eigenvalues --- 0.08345 0.08662 0.08922 0.08996 0.09290 Eigenvalues --- 0.09757 0.10093 0.10397 0.10662 0.10785 Eigenvalues --- 0.10950 0.11096 0.11209 0.11276 0.11489 Eigenvalues --- 0.11562 0.12418 0.12652 0.13667 0.13721 Eigenvalues --- 0.13872 0.13983 0.14596 0.15199 0.15499 Eigenvalues --- 0.15786 0.15925 0.15997 0.15999 0.16002 Eigenvalues --- 0.16003 0.16006 0.16022 0.16035 0.16111 Eigenvalues --- 0.16141 0.16204 0.16302 0.16562 0.16695 Eigenvalues --- 0.16919 0.17004 0.17360 0.17503 0.17693 Eigenvalues --- 0.18249 0.18375 0.18636 0.18935 0.19201 Eigenvalues --- 0.19566 0.19617 0.19905 0.20077 0.20670 Eigenvalues --- 0.20848 0.21773 0.21851 0.22575 0.22902 Eigenvalues --- 0.23296 0.24664 0.25185 0.25470 0.25832 Eigenvalues --- 0.25966 0.26240 0.26485 0.26597 0.26859 Eigenvalues --- 0.26960 0.27008 0.27138 0.27414 0.27474 Eigenvalues --- 0.27638 0.27933 0.28096 0.28314 0.28565 Eigenvalues --- 0.29564 0.31306 0.32244 0.34000 0.34173 Eigenvalues --- 0.34203 0.34264 0.34283 0.34289 0.34290 Eigenvalues --- 0.34311 0.34320 0.34358 0.34373 0.34389 Eigenvalues --- 0.34393 0.34414 0.34431 0.34461 0.34509 Eigenvalues --- 0.34525 0.34568 0.34590 0.34595 0.34625 Eigenvalues --- 0.34630 0.34729 0.34763 0.34793 0.34890 Eigenvalues --- 0.35402 0.35800 0.37066 0.37612 0.37751 Eigenvalues --- 0.37924 0.38074 0.38542 0.38771 0.38891 Eigenvalues --- 0.38955 0.39343 0.40056 0.40402 0.40972 Eigenvalues --- 0.41166 0.41219 0.41367 0.41413 0.41446 Eigenvalues --- 0.41517 0.41606 0.41678 0.41960 0.42290 Eigenvalues --- 0.42540 0.42572 0.44409 0.46736 0.49252 Eigenvalues --- 0.51044 0.51128 0.51202 0.51263 0.51309 Eigenvalues --- 0.51342 0.51354 0.51371 0.51394 0.51436 Eigenvalues --- 0.51473 0.51583 0.51837 0.52464 0.63447 Eigenvalues --- 0.81509 0.98215 2.66492 8.13570 17.96249 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.45598 0.41989 0.12414 Cosine: 0.973 > 0.840 Length: 0.947 GDIIS step was calculated using 3 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00552111 RMS(Int)= 0.00002153 Iteration 2 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93268 -0.00091 -0.00056 0.00028 -0.00028 2.93240 R2 2.71061 -0.00030 0.00034 -0.00006 0.00029 2.71089 R3 2.93440 -0.00025 -0.00031 0.00046 0.00015 2.93456 R4 2.08347 -0.00009 -0.00021 0.00010 -0.00011 2.08336 R5 2.71314 0.00065 0.00006 -0.00003 0.00004 2.71318 R6 2.89203 -0.00027 0.00023 -0.00013 0.00011 2.89214 R7 2.06188 0.00007 -0.00020 0.00002 -0.00018 2.06170 R8 2.63478 -0.00059 -0.00008 0.00036 0.00028 2.63506 R9 2.88539 0.00013 -0.00018 0.00044 0.00026 2.88565 R10 2.70439 -0.00002 -0.00003 0.00005 0.00002 2.70441 R11 2.06025 -0.00004 0.00002 -0.00006 -0.00004 2.06021 R12 2.65782 0.00009 0.00011 -0.00059 -0.00049 2.65734 R13 2.68501 0.00091 0.00082 -0.00065 0.00017 2.68517 R14 2.07118 -0.00005 -0.00028 0.00018 -0.00009 2.07108 R15 2.07641 -0.00001 0.00002 -0.00008 -0.00006 2.07635 R16 2.70045 -0.00061 -0.00019 0.00012 -0.00008 2.70038 R17 2.94093 0.00009 0.00041 -0.00036 0.00005 2.94098 R18 2.08453 0.00002 -0.00008 0.00010 0.00002 2.08455 R19 2.89210 0.00040 0.00040 -0.00031 0.00008 2.89218 R20 2.67654 0.00006 -0.00018 0.00037 0.00019 2.67673 R21 2.09037 0.00000 0.00013 -0.00022 -0.00009 2.09028 R22 1.83496 -0.00005 -0.00003 0.00004 0.00001 1.83497 R23 2.66344 -0.00057 -0.00024 0.00059 0.00035 2.66379 R24 2.06722 0.00004 0.00004 0.00002 0.00006 2.06728 R25 2.64255 -0.00026 0.00005 -0.00033 -0.00028 2.64227 R26 2.71753 -0.00091 -0.00053 0.00031 -0.00022 2.71732 R27 2.89271 0.00010 -0.00013 -0.00005 -0.00018 2.89252 R28 2.68986 -0.00008 0.00011 0.00003 0.00014 2.69000 R29 2.07199 0.00010 0.00010 -0.00017 -0.00007 2.07192 R30 1.83396 -0.00003 0.00004 -0.00004 0.00001 1.83397 R31 2.70499 -0.00035 0.00002 -0.00001 0.00001 2.70500 R32 2.68049 0.00081 0.00013 0.00027 0.00040 2.68089 R33 2.90261 0.00032 -0.00017 0.00029 0.00013 2.90274 R34 2.07114 0.00002 0.00007 0.00001 0.00008 2.07122 R35 2.90999 0.00019 -0.00010 0.00023 0.00013 2.91012 R36 2.88457 0.00033 -0.00001 0.00013 0.00013 2.88469 R37 2.07225 -0.00004 0.00006 -0.00015 -0.00010 2.07215 R38 2.88136 -0.00013 -0.00048 0.00026 -0.00022 2.88114 R39 2.68008 0.00004 0.00009 -0.00008 0.00001 2.68009 R40 2.08199 0.00002 0.00005 -0.00001 0.00004 2.08203 R41 1.83517 -0.00002 -0.00002 0.00004 0.00002 1.83519 R42 2.90892 -0.00083 0.00015 -0.00024 -0.00009 2.90882 R43 2.90791 -0.00020 0.00012 -0.00043 -0.00030 2.90761 R44 2.07169 -0.00002 0.00002 -0.00004 -0.00002 2.07167 R45 2.72314 0.00072 0.00023 -0.00005 0.00018 2.72332 R46 2.88325 0.00043 0.00039 -0.00050 -0.00011 2.88315 R47 2.66987 -0.00011 -0.00011 0.00015 0.00004 2.66991 R48 2.08486 0.00004 0.00019 -0.00021 -0.00002 2.08484 R49 2.70336 0.00004 -0.00002 0.00007 0.00005 2.70341 R50 2.07996 0.00009 0.00010 -0.00002 0.00008 2.08003 R51 2.68865 -0.00002 -0.00034 0.00025 -0.00009 2.68856 R52 2.07583 0.00002 0.00009 -0.00014 -0.00004 2.07579 R53 2.08272 0.00010 0.00009 -0.00000 0.00008 2.08281 R54 1.83799 -0.00005 -0.00002 0.00004 0.00002 1.83801 R55 2.72588 -0.00006 -0.00020 0.00017 -0.00003 2.72585 R56 2.87499 -0.00068 0.00011 -0.00022 -0.00011 2.87488 R57 2.07594 0.00003 0.00001 0.00004 0.00005 2.07599 R58 2.89417 0.00008 -0.00020 0.00050 0.00030 2.89447 R59 2.69905 0.00004 0.00004 -0.00005 -0.00002 2.69904 R60 2.06734 0.00001 -0.00008 0.00013 0.00005 2.06740 R61 2.92549 -0.00028 0.00040 -0.00069 -0.00028 2.92521 R62 2.86426 0.00032 -0.00008 0.00009 0.00001 2.86427 R63 2.07360 0.00004 -0.00004 0.00007 0.00004 2.07364 R64 2.89030 -0.00036 0.00052 -0.00040 0.00013 2.89043 R65 2.73484 -0.00027 -0.00007 -0.00015 -0.00022 2.73462 R66 2.06706 0.00005 -0.00011 0.00017 0.00006 2.06712 R67 1.83700 -0.00005 0.00004 -0.00003 0.00000 1.83700 R68 1.82979 -0.00003 -0.00002 0.00004 0.00002 1.82981 R69 1.84986 -0.00016 -0.00011 -0.00005 -0.00016 1.84971 R70 2.65352 -0.00004 0.00057 -0.00075 -0.00018 2.65334 R71 2.67655 -0.00002 0.00024 0.00014 0.00038 2.67694 R72 2.08138 0.00004 0.00006 -0.00019 -0.00013 2.08125 R73 2.07688 0.00004 -0.00004 0.00005 0.00001 2.07689 R74 2.90762 0.00000 0.00002 -0.00009 -0.00007 2.90755 R75 2.67608 0.00008 -0.00027 0.00055 0.00027 2.67635 R76 2.09074 -0.00004 0.00008 -0.00021 -0.00014 2.09060 R77 1.83563 -0.00003 0.00000 0.00003 0.00003 1.83566 R78 2.66936 0.00013 -0.00064 0.00085 0.00021 2.66957 R79 2.08306 0.00000 0.00022 -0.00034 -0.00012 2.08294 R80 2.70497 -0.00022 0.00018 0.00026 0.00044 2.70540 R81 2.07782 0.00001 0.00007 -0.00016 -0.00009 2.07773 R82 2.07211 -0.00001 -0.00002 0.00003 0.00000 2.07212 R83 1.83708 0.00012 -0.00001 0.00013 0.00012 1.83720 R84 2.66763 0.00012 -0.00054 0.00107 0.00052 2.66815 R85 2.08122 -0.00003 0.00007 -0.00020 -0.00013 2.08109 R86 1.84890 -0.00019 -0.00015 0.00021 0.00007 1.84897 R87 1.83203 -0.00011 0.00012 -0.00024 -0.00012 1.83191 R88 1.85299 0.00012 0.00016 0.00007 0.00023 1.85321 R89 1.83017 -0.00003 -0.00002 0.00010 0.00008 1.83025 R90 1.83571 -0.00005 -0.00003 0.00005 0.00002 1.83573 A1 1.81377 -0.00164 -0.00143 0.00113 -0.00030 1.81347 A2 2.01611 0.00051 -0.00099 0.00063 -0.00035 2.01576 A3 1.91135 -0.00006 0.00148 -0.00103 0.00045 1.91180 A4 1.94311 0.00152 -0.00034 0.00016 -0.00017 1.94293 A5 1.90199 -0.00034 0.00028 -0.00029 -0.00001 1.90198 A6 1.87531 -0.00005 0.00101 -0.00062 0.00039 1.87570 A7 2.00072 -0.00012 -0.00002 0.00033 0.00032 2.00103 A8 1.97716 -0.00144 0.00243 -0.00123 0.00120 1.97836 A9 1.88629 0.00009 -0.00173 0.00129 -0.00044 1.88585 A10 1.77806 0.00116 -0.00011 -0.00035 -0.00045 1.77760 A11 1.90742 0.00030 -0.00024 -0.00030 -0.00053 1.90688 A12 1.91124 0.00008 -0.00028 0.00015 -0.00013 1.91111 A13 2.07380 0.00142 0.00049 -0.00074 -0.00025 2.07355 A14 1.98084 -0.00035 0.00003 0.00032 0.00036 1.98120 A15 1.92532 0.00007 0.00008 -0.00005 0.00003 1.92535 A16 1.88010 0.00009 -0.00020 -0.00001 -0.00021 1.87989 A17 1.94828 0.00023 0.00053 -0.00059 -0.00006 1.94822 A18 1.87723 0.00004 -0.00042 0.00047 0.00004 1.87727 A19 1.84495 -0.00007 -0.00008 -0.00013 -0.00021 1.84474 A20 2.03656 0.00003 -0.00075 0.00060 -0.00015 2.03641 A21 1.94370 -0.00125 0.00084 0.00119 0.00202 1.94572 A22 1.88492 0.00029 -0.00039 0.00022 -0.00017 1.88475 A23 1.90366 0.00033 -0.00099 0.00032 -0.00067 1.90298 A24 1.94081 0.00103 -0.00037 -0.00022 -0.00059 1.94023 A25 1.89992 -0.00032 -0.00007 -0.00070 -0.00077 1.89915 A26 1.88979 -0.00006 0.00097 -0.00085 0.00013 1.88991 A27 1.82267 -0.00127 -0.00068 0.00066 -0.00002 1.82265 A28 1.97973 0.00128 -0.00035 0.00023 -0.00012 1.97961 A29 1.92161 -0.00027 0.00030 -0.00031 -0.00001 1.92160 A30 1.93816 0.00036 0.00050 -0.00052 -0.00002 1.93814 A31 1.91632 -0.00023 0.00015 -0.00015 -0.00000 1.91632 A32 1.88491 0.00007 0.00009 0.00007 0.00016 1.88507 A33 1.90317 0.00027 0.00021 0.00027 0.00048 1.90365 A34 1.89398 0.00000 -0.00106 0.00175 0.00069 1.89467 A35 1.91220 -0.00011 0.00019 -0.00033 -0.00014 1.91206 A36 1.98024 -0.00012 0.00010 -0.00029 -0.00019 1.98005 A37 1.84748 -0.00007 -0.00018 0.00008 -0.00011 1.84738 A38 1.92585 0.00002 0.00079 -0.00154 -0.00076 1.92510 A39 1.88389 -0.00003 0.00006 -0.00000 0.00006 1.88395 A40 1.90329 -0.00022 -0.00041 0.00084 0.00042 1.90371 A41 1.99456 -0.00035 -0.00039 -0.00008 -0.00047 1.99409 A42 1.82894 0.00032 0.00001 0.00008 0.00010 1.82904 A43 1.86968 0.00073 0.00081 -0.00039 0.00042 1.87010 A44 1.94172 -0.00020 -0.00005 -0.00014 -0.00018 1.94153 A45 1.92683 -0.00033 -0.00002 -0.00029 -0.00030 1.92652 A46 2.03664 0.00266 -0.00471 0.00381 -0.00090 2.03573 A47 2.01340 0.00018 0.00151 -0.00149 0.00003 2.01343 A48 1.92446 -0.00034 0.00061 -0.00060 0.00001 1.92448 A49 1.92146 0.00034 0.00040 -0.00042 -0.00002 1.92143 A50 1.87240 0.00003 -0.00029 0.00034 0.00004 1.87245 A51 1.93495 -0.00025 -0.00075 0.00042 -0.00032 1.93462 A52 1.88353 0.00029 0.00018 0.00018 0.00036 1.88388 A53 1.92570 -0.00006 -0.00013 0.00009 -0.00004 1.92566 A54 1.88557 -0.00000 -0.00027 0.00039 0.00012 1.88569 A55 2.04635 -0.00179 -0.00056 -0.00059 -0.00115 2.04520 A56 1.96631 0.00119 -0.00023 0.00086 0.00063 1.96694 A57 1.88744 -0.00110 0.00106 -0.00097 0.00009 1.88753 A58 1.93639 0.00018 -0.00004 -0.00013 -0.00017 1.93621 A59 1.91773 -0.00061 -0.00008 0.00032 0.00025 1.91797 A60 1.83036 0.00015 -0.00028 -0.00043 -0.00070 1.82965 A61 1.92566 0.00023 -0.00050 0.00040 -0.00011 1.92555 A62 1.96470 0.00000 0.00035 -0.00050 -0.00014 1.96456 A63 1.92832 0.00021 0.00020 0.00071 0.00090 1.92923 A64 1.84475 -0.00022 0.00018 -0.00043 -0.00025 1.84449 A65 1.99768 -0.00048 -0.00084 -0.00022 -0.00106 1.99663 A66 1.84858 0.00029 0.00024 0.00012 0.00035 1.84893 A67 1.86866 0.00023 -0.00007 0.00031 0.00025 1.86890 A68 1.92962 0.00008 0.00038 -0.00043 -0.00005 1.92957 A69 1.89244 0.00003 -0.00011 0.00013 0.00002 1.89246 A70 1.87906 -0.00009 -0.00021 0.00011 -0.00010 1.87896 A71 1.95447 -0.00002 0.00011 -0.00019 -0.00008 1.95438 A72 1.87617 -0.00003 -0.00015 0.00024 0.00009 1.87626 A73 1.93086 0.00002 -0.00002 0.00013 0.00012 1.93098 A74 1.84703 -0.00003 -0.00002 0.00000 -0.00002 1.84702 A75 1.86250 0.00015 -0.00022 0.00151 0.00128 1.86379 A76 1.92353 -0.00010 0.00004 -0.00072 -0.00068 1.92285 A77 1.92061 -0.00003 -0.00009 0.00006 -0.00003 1.92058 A78 1.91872 0.00004 0.00110 -0.00187 -0.00077 1.91795 A79 1.89758 -0.00023 -0.00001 -0.00003 -0.00004 1.89754 A80 1.93918 0.00017 -0.00078 0.00105 0.00027 1.93945 A81 2.00652 0.00017 -0.00074 0.00166 0.00093 2.00745 A82 1.89153 0.00030 0.00137 -0.00136 0.00002 1.89155 A83 1.91885 -0.00027 0.00035 -0.00041 -0.00006 1.91879 A84 1.86611 0.00006 -0.00088 0.00091 0.00003 1.86614 A85 1.95763 -0.00003 -0.00048 0.00047 -0.00001 1.95763 A86 1.89736 -0.00013 -0.00036 0.00023 -0.00013 1.89724 A87 1.92964 0.00008 -0.00001 0.00015 0.00014 1.92978 A88 1.87875 0.00007 -0.00003 0.00025 0.00023 1.87898 A89 1.93766 0.00011 0.00002 0.00014 0.00016 1.93781 A90 1.95526 -0.00011 -0.00020 -0.00010 -0.00030 1.95496 A91 1.86557 0.00000 -0.00005 -0.00006 -0.00011 1.86546 A92 1.90938 -0.00008 0.00014 -0.00012 0.00002 1.90940 A93 1.91455 0.00001 0.00013 -0.00012 0.00001 1.91456 A94 1.88913 0.00109 0.00022 0.00052 0.00074 1.88987 A95 1.91633 -0.00014 -0.00031 0.00019 -0.00012 1.91621 A96 1.91605 -0.00038 0.00000 -0.00016 -0.00015 1.91589 A97 1.95179 -0.00064 -0.00022 -0.00008 -0.00030 1.95148 A98 1.90756 -0.00003 0.00045 -0.00044 0.00001 1.90757 A99 1.88298 0.00007 -0.00014 -0.00004 -0.00018 1.88281 A100 1.84386 -0.00006 -0.00009 -0.00002 -0.00011 1.84375 A101 1.91045 0.00014 0.00058 -0.00131 -0.00073 1.90972 A102 1.99639 -0.00137 -0.00016 0.00056 0.00041 1.99679 A103 1.88942 0.00044 -0.00019 0.00037 0.00018 1.88959 A104 1.87488 0.00059 -0.00022 0.00053 0.00031 1.87519 A105 1.90654 -0.00021 0.00005 0.00010 0.00015 1.90669 A106 1.88472 0.00043 -0.00006 -0.00025 -0.00031 1.88442 A107 1.92585 0.00001 -0.00026 0.00074 0.00049 1.92633 A108 1.96060 -0.00004 -0.00039 0.00019 -0.00020 1.96040 A109 1.89387 -0.00007 0.00028 -0.00058 -0.00031 1.89356 A110 1.95218 0.00009 0.00004 0.00018 0.00021 1.95240 A111 1.89510 -0.00002 0.00030 -0.00052 -0.00022 1.89488 A112 1.83205 0.00002 0.00009 -0.00012 -0.00003 1.83202 A113 1.91021 0.00012 -0.00061 -0.00013 -0.00073 1.90948 A114 1.87356 0.00084 0.00053 -0.00038 0.00015 1.87371 A115 1.92586 -0.00032 -0.00007 0.00010 0.00004 1.92590 A116 1.93927 -0.00130 0.00020 -0.00055 -0.00036 1.93891 A117 1.90571 0.00025 0.00029 0.00056 0.00085 1.90656 A118 1.90919 0.00041 -0.00035 0.00038 0.00004 1.90923 A119 1.91114 -0.00010 0.00076 -0.00079 -0.00003 1.91111 A120 1.92246 0.00053 -0.00020 0.00027 0.00007 1.92253 A121 1.89557 -0.00006 0.00023 -0.00031 -0.00008 1.89549 A122 1.97575 -0.00054 0.00066 -0.00124 -0.00058 1.97517 A123 1.90844 0.00028 0.00040 -0.00047 -0.00007 1.90837 A124 1.84813 -0.00008 -0.00194 0.00267 0.00073 1.84887 A125 1.84176 -0.00002 -0.00031 0.00026 -0.00005 1.84171 A126 1.90077 0.00001 0.00009 -0.00011 -0.00002 1.90075 A127 1.94724 -0.00103 -0.00069 0.00047 -0.00022 1.94702 A128 2.00629 -0.00008 -0.00041 0.00097 0.00056 2.00685 A129 1.91221 -0.00127 -0.00010 0.00049 0.00039 1.91260 A130 1.87344 0.00045 -0.00007 0.00059 0.00052 1.87396 A131 1.89138 0.00022 0.00010 -0.00040 -0.00029 1.89108 A132 1.94527 0.00051 -0.00002 -0.00028 -0.00030 1.94497 A133 1.95849 0.00023 -0.00006 -0.00017 -0.00023 1.95826 A134 1.88025 -0.00011 0.00016 -0.00021 -0.00006 1.88020 A135 1.92823 0.00003 -0.00043 0.00099 0.00057 1.92879 A136 1.89413 0.00007 -0.00065 0.00153 0.00088 1.89501 A137 1.88856 0.00000 -0.00002 0.00020 0.00018 1.88874 A138 1.97908 -0.00001 0.00028 -0.00080 -0.00052 1.97856 A139 1.84400 -0.00006 0.00007 -0.00022 -0.00014 1.84385 A140 1.92785 -0.00004 0.00077 -0.00174 -0.00097 1.92688 A141 1.88571 0.00003 -0.00031 0.00048 0.00017 1.88588 A142 1.87623 0.00021 -0.00079 0.00089 0.00010 1.87632 A143 1.98918 0.00003 -0.00022 0.00124 0.00102 1.99020 A144 1.87362 -0.00003 -0.00082 0.00053 -0.00029 1.87333 A145 1.97730 -0.00019 0.00136 -0.00182 -0.00046 1.97683 A146 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0.00001 0.00381 -0.00830 -0.00449 -1.11147 D251 2.99660 -0.00006 0.00426 -0.00910 -0.00485 2.99176 D252 0.89655 -0.00005 0.00327 -0.00711 -0.00384 0.89270 D253 2.67417 -0.00029 0.03210 -0.05943 -0.02732 2.64685 D254 0.52461 -0.00037 0.03294 -0.06128 -0.02834 0.49627 D255 -1.54132 -0.00026 0.03213 -0.05927 -0.02714 -1.56846 D256 1.56242 0.00005 0.00523 -0.01021 -0.00498 1.55745 D257 -0.59036 -0.00012 0.00538 -0.01093 -0.00556 -0.59592 D258 -2.66555 0.00006 0.00450 -0.00947 -0.00497 -2.67052 D259 -3.03464 -0.00009 -0.00960 0.01275 0.00315 -3.03148 D260 -0.94262 0.00025 -0.00898 0.01262 0.00364 -0.93898 D261 1.17051 -0.00014 -0.00919 0.01247 0.00327 1.17379 D262 0.97215 0.00010 0.00005 0.00022 0.00027 0.97243 D263 3.13202 -0.00005 -0.00089 0.00202 0.00113 3.13315 D264 -1.05783 -0.00002 0.00004 0.00030 0.00034 -1.05748 Item Value Threshold Converged? Maximum Force 0.002659 0.002500 NO RMS Force 0.000416 0.001667 YES Maximum Displacement 0.031943 0.010000 NO RMS Displacement 0.005519 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080440 0.620626 1.608471 2 6 0 -0.630792 -0.754627 1.504626 3 8 0 0.784114 0.739640 0.364045 4 6 0 -0.852057 1.838938 1.848602 5 8 0 -1.877471 -0.838974 2.211776 6 6 0 0.166228 -1.898922 2.135208 7 6 0 1.718324 1.764164 0.215753 8 6 0 -2.098938 1.500697 2.662645 9 8 0 -0.117577 2.919188 2.433140 10 6 0 -2.756301 0.250122 2.074185 11 8 0 1.495041 -1.945491 1.634074 12 8 0 2.720017 1.211510 -0.640497 13 6 0 1.118575 3.064995 -0.392692 14 8 0 -2.950426 2.632603 2.674302 15 8 0 -3.101866 0.550448 0.740991 16 6 0 1.962972 -3.194099 1.213283 17 6 0 3.876367 2.040055 -0.850364 18 6 0 2.170383 3.789662 -1.236176 19 8 0 -0.030859 2.755014 -1.173096 20 6 0 -3.981362 -0.359843 0.072535 21 8 0 1.631608 -3.476244 -0.136980 22 6 0 3.488251 -3.218902 1.393266 23 6 0 3.567800 3.539176 -0.680304 24 6 0 5.052338 1.539654 -0.015536 25 8 0 1.849605 5.170889 -1.263163 26 6 0 -3.666939 -0.258694 -1.430895 27 6 0 -5.446657 0.033595 0.328527 28 6 0 2.183253 -2.561075 -1.103924 29 6 0 4.102846 -2.208520 0.429343 30 8 0 3.819222 -2.941664 2.738541 31 8 0 4.470430 4.339522 -1.449249 32 8 0 5.560442 0.357989 -0.623521 33 8 0 -4.591656 -1.082257 -2.170709 34 6 0 -2.260759 -0.698391 -1.810037 35 6 0 -6.384030 -0.801324 -0.549147 36 8 0 -5.797251 -0.049836 1.710581 37 6 0 3.728027 -2.579368 -1.006448 38 6 0 1.717709 -3.015061 -2.473058 39 8 0 5.531873 -2.123220 0.640781 40 6 0 -5.944190 -0.735809 -2.022090 41 8 0 -2.001521 -1.980679 -1.266703 42 8 0 -7.712613 -0.357795 -0.339490 43 8 0 4.375097 -1.781208 -1.975926 44 8 0 0.330971 -2.696396 -2.631154 45 8 0 -6.246030 0.556659 -2.503703 46 1 0 0.811888 0.596112 2.432978 47 1 0 -0.801090 -0.968259 0.448383 48 1 0 -1.183069 2.200255 0.874715 49 1 0 -0.366508 -2.834825 1.931666 50 1 0 0.202908 -1.752839 3.223592 51 1 0 2.161218 2.017807 1.193677 52 1 0 -1.805469 1.230610 3.694365 53 1 0 -0.046266 2.750942 3.386815 54 1 0 -3.645922 -0.035123 2.643353 55 1 0 0.846154 3.720094 0.443224 56 1 0 -3.867524 2.318382 2.719626 57 1 0 1.498279 -4.001467 1.790801 58 1 0 4.149406 1.906507 -1.903929 59 1 0 2.136308 3.363196 -2.251484 60 1 0 -0.401876 3.609040 -1.448959 61 1 0 -3.783864 -1.385628 0.405084 62 1 0 3.828547 -4.229621 1.110768 63 1 0 3.602762 3.850439 0.374894 64 1 0 4.724981 1.358881 1.017311 65 1 0 5.844364 2.305711 0.009740 66 1 0 2.605828 5.607369 -1.691682 67 1 0 -3.788976 0.788854 -1.738470 68 1 0 -5.573258 1.088599 0.068113 69 1 0 1.821105 -1.542576 -0.915182 70 1 0 3.705012 -1.216701 0.662971 71 1 0 4.782551 -2.811725 2.747969 72 1 0 5.269060 4.501952 -0.926375 73 1 0 5.758801 -0.332021 0.041785 74 1 0 -2.204722 -0.708405 -2.909914 75 1 0 -1.551623 0.058104 -1.445703 76 1 0 -6.280550 -1.862436 -0.253800 77 1 0 -5.991675 -0.979079 1.916261 78 1 0 4.057047 -3.613488 -1.199540 79 1 0 1.878355 -4.099070 -2.562443 80 1 0 2.319984 -2.497970 -3.229517 81 1 0 5.967740 -2.604939 -0.082509 82 1 0 -6.482215 -1.498546 -2.606510 83 1 0 -1.124013 -2.271254 -1.587441 84 1 0 -8.221875 -0.523161 -1.147608 85 1 0 4.485888 -0.870908 -1.628347 86 1 0 0.020650 -3.078742 -3.465154 87 1 0 -5.956454 0.586063 -3.430498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0982618 0.0477792 0.0412667 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6940.9788947559 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32055941 A.U. after 10 cycles Convg = 0.1690D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001483761 RMS 0.000277609 Step number 43 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.82D+00 RLast= 6.21D-02 DXMaxT set to 5.49D-01 Eigenvalues --- -0.09989 0.00030 0.00254 0.00266 0.00356 Eigenvalues --- 0.00380 0.00457 0.00497 0.00513 0.00552 Eigenvalues --- 0.00700 0.00720 0.00745 0.00904 0.00964 Eigenvalues --- 0.01113 0.01159 0.01206 0.01275 0.01299 Eigenvalues --- 0.01315 0.01327 0.01334 0.01342 0.01348 Eigenvalues --- 0.01395 0.01401 0.01483 0.01596 0.01672 Eigenvalues --- 0.02147 0.02274 0.02446 0.02649 0.02787 Eigenvalues --- 0.02903 0.03047 0.03074 0.03111 0.03350 Eigenvalues --- 0.03430 0.03589 0.04070 0.04134 0.04272 Eigenvalues --- 0.04370 0.04427 0.04510 0.04568 0.04620 Eigenvalues --- 0.04650 0.04678 0.04795 0.04832 0.04849 Eigenvalues --- 0.04928 0.04967 0.05014 0.05054 0.05120 Eigenvalues --- 0.05125 0.05210 0.05247 0.05301 0.05368 Eigenvalues --- 0.05546 0.05588 0.05681 0.05741 0.05823 Eigenvalues --- 0.05936 0.05967 0.06001 0.06062 0.06131 Eigenvalues --- 0.06181 0.06335 0.06384 0.06458 0.06468 Eigenvalues --- 0.06546 0.06579 0.06702 0.06794 0.06850 Eigenvalues --- 0.06884 0.06923 0.07043 0.07099 0.07225 Eigenvalues --- 0.07272 0.07435 0.07562 0.07950 0.08005 Eigenvalues --- 0.08105 0.08339 0.08679 0.08996 0.09097 Eigenvalues --- 0.09284 0.09712 0.10251 0.10383 0.10721 Eigenvalues --- 0.10895 0.10928 0.11097 0.11264 0.11338 Eigenvalues --- 0.11517 0.11584 0.12648 0.13350 0.13671 Eigenvalues --- 0.13726 0.13909 0.14217 0.15094 0.15212 Eigenvalues --- 0.15469 0.15780 0.15907 0.15996 0.16001 Eigenvalues --- 0.16003 0.16005 0.16017 0.16025 0.16062 Eigenvalues --- 0.16115 0.16177 0.16193 0.16307 0.16583 Eigenvalues --- 0.16691 0.16994 0.17041 0.17411 0.17635 Eigenvalues --- 0.17911 0.18338 0.18549 0.18696 0.18965 Eigenvalues --- 0.19362 0.19553 0.19759 0.19873 0.20184 Eigenvalues --- 0.20802 0.21031 0.21822 0.21896 0.22675 Eigenvalues --- 0.23118 0.23896 0.24636 0.25197 0.25495 Eigenvalues --- 0.25888 0.26016 0.26194 0.26588 0.26810 Eigenvalues --- 0.26923 0.26997 0.27030 0.27234 0.27404 Eigenvalues --- 0.27481 0.27656 0.27840 0.28292 0.28560 Eigenvalues --- 0.28715 0.30635 0.31567 0.32298 0.33999 Eigenvalues --- 0.34169 0.34203 0.34265 0.34284 0.34289 Eigenvalues --- 0.34293 0.34310 0.34320 0.34348 0.34369 Eigenvalues --- 0.34388 0.34404 0.34414 0.34432 0.34469 Eigenvalues --- 0.34508 0.34536 0.34568 0.34590 0.34596 Eigenvalues --- 0.34617 0.34647 0.34729 0.34766 0.34803 Eigenvalues --- 0.34888 0.35490 0.36000 0.37185 0.37592 Eigenvalues --- 0.37803 0.37976 0.38078 0.38662 0.38768 Eigenvalues --- 0.38893 0.38950 0.39301 0.40189 0.40940 Eigenvalues --- 0.41033 0.41170 0.41326 0.41401 0.41419 Eigenvalues --- 0.41494 0.41520 0.41677 0.41872 0.42015 Eigenvalues --- 0.42380 0.42536 0.43713 0.44745 0.47405 Eigenvalues --- 0.50943 0.51091 0.51184 0.51251 0.51272 Eigenvalues --- 0.51338 0.51345 0.51365 0.51381 0.51398 Eigenvalues --- 0.51431 0.51484 0.51574 0.52188 0.58329 Eigenvalues --- 0.76991 0.88659 2.47569 9.66889 18.16800 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.099890 Eigenvector: 1 R1 0.01849 R2 0.05028 R3 0.03822 R4 -0.00998 R5 -0.00499 R6 0.00025 R7 -0.01388 R8 0.07295 R9 0.03972 R10 0.01286 R11 -0.01617 R12 -0.04896 R13 0.00931 R14 -0.00087 R15 -0.00348 R16 -0.00521 R17 -0.00770 R18 0.00883 R19 0.05654 R20 0.02316 R21 -0.00830 R22 0.00246 R23 -0.00113 R24 0.01732 R25 -0.03768 R26 0.01396 R27 -0.03324 R28 0.02264 R29 -0.02168 R30 0.00729 R31 -0.01586 R32 0.05964 R33 -0.01116 R34 0.00738 R35 0.00978 R36 0.02811 R37 -0.01695 R38 -0.03909 R39 -0.00072 R40 0.00923 R41 0.00353 R42 -0.01526 R43 -0.04938 R44 -0.00234 R45 0.01867 R46 -0.03358 R47 0.00603 R48 0.00018 R49 0.00674 R50 0.00664 R51 -0.01287 R52 -0.00405 R53 0.01972 R54 0.00413 R55 0.01017 R56 0.00067 R57 -0.00000 R58 0.00919 R59 0.00578 R60 -0.00380 R61 -0.02457 R62 0.03755 R63 0.00367 R64 0.00708 R65 -0.01753 R66 0.00899 R67 0.00407 R68 0.00485 R69 -0.02140 R70 0.02877 R71 0.04417 R72 -0.01647 R73 0.00126 R74 0.00172 R75 0.01163 R76 0.00382 R77 0.00388 R78 0.03720 R79 -0.00742 R80 0.05634 R81 -0.01293 R82 -0.00198 R83 0.01957 R84 0.00566 R85 0.00484 R86 0.00830 R87 0.00143 R88 0.00946 R89 0.01225 R90 0.00632 A1 -0.04626 A2 -0.03509 A3 0.02158 A4 0.06637 A5 -0.01356 A6 0.00658 A7 0.03914 A8 0.06149 A9 -0.00352 A10 0.00873 A11 -0.04209 A12 -0.07150 A13 0.17889 A14 0.02046 A15 0.01805 A16 -0.01680 A17 -0.01537 A18 -0.02010 A19 0.01177 A20 -0.00349 A21 0.08510 A22 -0.04295 A23 0.03708 A24 -0.05640 A25 -0.01340 A26 -0.01013 A27 -0.02709 A28 -0.07364 A29 0.07588 A30 -0.00188 A31 -0.01419 A32 0.04021 A33 -0.00336 A34 0.02906 A35 -0.00779 A36 0.00592 A37 0.00064 A38 -0.02589 A39 0.01382 A40 0.01435 A41 -0.09198 A42 -0.01281 A43 0.10300 A44 0.02035 A45 -0.03514 A46 0.05059 A47 0.02993 A48 0.01866 A49 -0.02416 A50 0.00156 A51 -0.03708 A52 0.03676 A53 0.00692 A54 0.02278 A55 -0.10188 A56 0.00172 A57 -0.02395 A58 0.03168 A59 -0.01672 A60 -0.00110 A61 0.00952 A62 -0.02328 A63 0.20920 A64 -0.06134 A65 -0.18248 A66 0.04670 A67 0.01228 A68 0.01146 A69 0.00861 A70 -0.01620 A71 -0.00969 A72 -0.00432 A73 0.00983 A74 -0.00187 A75 0.05204 A76 -0.06345 A77 -0.00164 A78 0.02244 A79 0.00330 A80 -0.00931 A81 0.03998 A82 -0.02965 A83 0.00937 A84 0.02118 A85 -0.00620 A86 -0.01144 A87 0.01700 A88 0.02732 A89 0.00478 A90 -0.01984 A91 -0.03011 A92 0.01198 A93 0.00588 A94 0.13791 A95 0.00566 A96 -0.06685 A97 -0.03877 A98 -0.03113 A99 -0.01008 A100 -0.02259 A101 -0.01933 A102 -0.03127 A103 0.00744 A104 0.06000 A105 0.00548 A106 -0.02113 A107 0.00404 A108 -0.06832 A109 0.00090 A110 0.05013 A111 0.00192 A112 0.01240 A113 -0.03792 A114 0.06400 A115 -0.02004 A116 -0.03778 A117 0.02701 A118 0.00440 A119 0.04061 A120 0.01135 A121 -0.00692 A122 -0.05093 A123 -0.01549 A124 0.02114 A125 0.00294 A126 -0.01781 A127 -0.12698 A128 0.00313 A129 0.04498 A130 0.03086 A131 -0.02657 A132 -0.01930 A133 -0.02589 A134 -0.00279 A135 -0.00176 A136 -0.01108 A137 -0.00059 A138 0.02036 A139 -0.01642 A140 0.00898 A141 0.00430 A142 0.01182 A143 0.03543 A144 -0.00480 A145 -0.03948 A146 -0.01344 A147 0.00950 A148 0.09479 A149 0.00740 A150 -0.00479 A151 -0.03086 A152 -0.05959 A153 -0.00559 A154 -0.04165 A155 -0.01678 A156 -0.01066 A157 0.01639 A158 0.02565 A159 -0.00350 A160 -0.01243 A161 -0.05989 A162 0.01931 A163 -0.04087 A164 -0.06832 A165 -0.01066 D1 -0.01921 D2 -0.10306 D3 -0.04978 D4 0.01010 D5 -0.07375 D6 -0.02047 D7 0.01066 D8 -0.07320 D9 -0.01992 D10 -0.09331 D11 -0.05869 D12 -0.09818 D13 -0.03322 D14 -0.02331 D15 -0.00922 D16 -0.06852 D17 -0.05861 D18 -0.04452 D19 -0.04250 D20 -0.03258 D21 -0.01849 D22 0.01591 D23 0.11873 D24 0.02510 D25 -0.01794 D26 0.02732 D27 0.04310 D28 -0.10449 D29 -0.05922 D30 -0.04344 D31 -0.03229 D32 0.01297 D33 0.02875 D34 -0.08762 D35 -0.14913 D36 -0.09286 D37 0.04442 D38 0.02053 D39 0.03901 D40 0.01630 D41 -0.00760 D42 0.01089 D43 0.02229 D44 -0.00160 D45 0.01689 D46 -0.03141 D47 -0.00211 D48 -0.02708 D49 0.00405 D50 0.08560 D51 -0.01988 D52 0.20540 D53 0.17011 D54 0.11495 D55 -0.14435 D56 -0.03774 D57 -0.07738 D58 0.13343 D59 0.08300 D60 0.07850 D61 0.04939 D62 -0.00104 D63 -0.00554 D64 0.05643 D65 0.00600 D66 0.00150 D67 -0.02809 D68 0.01080 D69 -0.02365 D70 0.01057 D71 0.04946 D72 0.01501 D73 -0.01762 D74 0.02127 D75 -0.01318 D76 0.02079 D77 0.00045 D78 0.01374 D79 -0.11366 D80 -0.08029 D81 -0.01205 D82 -0.00632 D83 -0.04291 D84 -0.02717 D85 -0.01516 D86 -0.10621 D87 -0.02296 D88 -0.01470 D89 -0.01571 D90 -0.02306 D91 0.02820 D92 0.02718 D93 0.01984 D94 0.01870 D95 0.01769 D96 0.01034 D97 -0.00484 D98 -0.02266 D99 0.00389 D100 -0.02904 D101 -0.05166 D102 0.00378 D103 -0.05615 D104 -0.01507 D105 -0.01730 D106 0.01296 D107 -0.00799 D108 0.03033 D109 -0.01102 D110 -0.03197 D111 0.00635 D112 -0.01658 D113 -0.03753 D114 0.00079 D115 0.03414 D116 0.05164 D117 0.05483 D118 -0.07970 D119 -0.06220 D120 -0.05901 D121 -0.02346 D122 -0.00596 D123 -0.00277 D124 0.01760 D125 -0.02579 D126 0.02348 D127 0.01581 D128 -0.02757 D129 0.02169 D130 -0.02329 D131 -0.06668 D132 -0.01741 D133 -0.01848 D134 -0.01460 D135 -0.01825 D136 -0.00611 D137 -0.00223 D138 -0.00587 D139 -0.00279 D140 0.00109 D141 -0.00255 D142 0.00116 D143 -0.01289 D144 -0.00766 D145 0.02912 D146 -0.01290 D147 0.02901 D148 -0.00401 D149 -0.04602 D150 -0.00412 D151 0.00061 D152 -0.04141 D153 0.00050 D154 0.04350 D155 0.06132 D156 0.03825 D157 0.00437 D158 0.02218 D159 -0.00088 D160 -0.00856 D161 0.00926 D162 -0.01381 D163 -0.01765 D164 -0.04679 D165 -0.01448 D166 -0.01732 D167 0.01119 D168 -0.01644 D169 -0.00489 D170 0.02362 D171 -0.00401 D172 -0.01431 D173 0.01421 D174 -0.01342 D175 0.02797 D176 -0.00726 D177 -0.01417 D178 0.01074 D179 -0.00689 D180 -0.00711 D181 -0.19268 D182 -0.11802 D183 -0.17531 D184 0.00589 D185 -0.00592 D186 0.00500 D187 -0.00696 D188 0.01449 D189 0.01378 D190 -0.00563 D191 0.01582 D192 0.01511 D193 -0.03285 D194 -0.01140 D195 -0.01211 D196 0.00296 D197 -0.01389 D198 -0.01798 D199 0.05199 D200 0.03514 D201 0.03105 D202 0.00759 D203 -0.00926 D204 -0.01335 D205 0.00336 D206 -0.00509 D207 0.03014 D208 0.04291 D209 0.05982 D210 0.03081 D211 0.01085 D212 0.02775 D213 -0.00126 D214 0.01164 D215 0.02855 D216 -0.00046 D217 0.03904 D218 0.01449 D219 0.01974 D220 0.01076 D221 -0.01380 D222 -0.00855 D223 0.02323 D224 -0.00132 D225 0.00393 D226 0.02201 D227 0.04904 D228 0.02831 D229 0.03106 D230 0.05809 D231 0.03737 D232 0.01548 D233 0.04251 D234 0.02179 D235 -0.07298 D236 -0.09792 D237 -0.06353 D238 -0.01365 D239 -0.00039 D240 -0.01070 D241 0.05120 D242 -0.00400 D243 0.03148 D244 -0.00342 D245 0.00317 D246 0.00477 D247 -0.00463 D248 0.00195 D249 0.00356 D250 0.00738 D251 0.01397 D252 0.01557 D253 0.10292 D254 0.09940 D255 0.10073 D256 0.12177 D257 0.10930 D258 0.14177 D259 0.00962 D260 0.05983 D261 -0.00729 D262 -0.01207 D263 -0.02194 D264 -0.01772 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.57421 -2.57421 Cosine: 0.940 > 0.500 Length: 1.106 GDIIS step was calculated using 2 of the last 26 vectors. Maximum step size ( 0.549) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.05239574 RMS(Int)= 0.00541037 Iteration 2 RMS(Cart)= 0.00541374 RMS(Int)= 0.00018705 Iteration 3 RMS(Cart)= 0.00018744 RMS(Int)= 0.00002494 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002494 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93240 -0.00025 -0.00045 -0.00032 -0.00076 2.93164 R2 2.71089 -0.00020 0.00046 0.00122 0.00168 2.71257 R3 2.93456 -0.00015 0.00024 0.00175 0.00199 2.93655 R4 2.08336 -0.00008 -0.00018 -0.00040 -0.00058 2.08278 R5 2.71318 0.00071 0.00006 -0.00001 0.00005 2.71323 R6 2.89214 0.00004 0.00017 0.00038 0.00055 2.89268 R7 2.06170 0.00010 -0.00028 -0.00066 -0.00094 2.06076 R8 2.63506 -0.00036 0.00044 0.00221 0.00265 2.63771 R9 2.88565 -0.00005 0.00041 0.00182 0.00223 2.88787 R10 2.70441 -0.00002 0.00003 0.00040 0.00044 2.70485 R11 2.06021 -0.00001 -0.00006 -0.00036 -0.00042 2.05979 R12 2.65734 0.00011 -0.00078 -0.00303 -0.00381 2.65353 R13 2.68517 0.00079 0.00026 -0.00096 -0.00069 2.68448 R14 2.07108 -0.00004 -0.00015 0.00006 -0.00009 2.07099 R15 2.07635 0.00001 -0.00010 -0.00037 -0.00047 2.07588 R16 2.70038 -0.00032 -0.00012 -0.00030 -0.00041 2.69997 R17 2.94098 0.00013 0.00007 -0.00028 -0.00020 2.94078 R18 2.08455 -0.00000 0.00003 0.00037 0.00040 2.08495 R19 2.89218 -0.00003 0.00013 0.00014 0.00027 2.89245 R20 2.67673 0.00003 0.00031 0.00165 0.00196 2.67869 R21 2.09028 0.00001 -0.00014 -0.00083 -0.00097 2.08931 R22 1.83497 -0.00005 0.00001 -0.00003 -0.00002 1.83495 R23 2.66379 -0.00048 0.00056 0.00199 0.00255 2.66634 R24 2.06728 0.00001 0.00010 0.00032 0.00042 2.06769 R25 2.64227 0.00003 -0.00045 -0.00286 -0.00332 2.63896 R26 2.71732 -0.00042 -0.00035 -0.00090 -0.00126 2.71606 R27 2.89252 -0.00008 -0.00030 -0.00126 -0.00155 2.89097 R28 2.69000 -0.00011 0.00022 0.00066 0.00089 2.69089 R29 2.07192 0.00012 -0.00011 -0.00070 -0.00081 2.07111 R30 1.83397 -0.00005 0.00001 -0.00002 -0.00001 1.83396 R31 2.70500 -0.00026 0.00001 0.00007 0.00008 2.70508 R32 2.68089 0.00066 0.00064 0.00169 0.00233 2.68322 R33 2.90274 0.00020 0.00020 0.00068 0.00088 2.90362 R34 2.07122 0.00001 0.00013 0.00070 0.00083 2.07205 R35 2.91012 0.00006 0.00021 0.00098 0.00117 2.91129 R36 2.88469 0.00008 0.00020 0.00074 0.00094 2.88563 R37 2.07215 -0.00001 -0.00016 -0.00083 -0.00099 2.07116 R38 2.88114 -0.00022 -0.00035 -0.00083 -0.00118 2.87996 R39 2.68009 0.00004 0.00002 -0.00003 -0.00001 2.68008 R40 2.08203 0.00000 0.00006 0.00016 0.00022 2.08226 R41 1.83519 -0.00003 0.00003 0.00014 0.00017 1.83536 R42 2.90882 -0.00075 -0.00014 -0.00120 -0.00132 2.90751 R43 2.90761 -0.00010 -0.00049 -0.00216 -0.00264 2.90496 R44 2.07167 -0.00002 -0.00003 -0.00009 -0.00012 2.07155 R45 2.72332 0.00067 0.00028 0.00042 0.00070 2.72402 R46 2.88315 0.00005 -0.00017 -0.00163 -0.00179 2.88136 R47 2.66991 -0.00011 0.00007 0.00026 0.00033 2.67024 R48 2.08484 0.00004 -0.00003 0.00002 -0.00001 2.08483 R49 2.70341 0.00003 0.00008 0.00057 0.00065 2.70406 R50 2.08003 0.00007 0.00012 0.00038 0.00050 2.08053 R51 2.68856 -0.00026 -0.00014 0.00021 0.00008 2.68864 R52 2.07579 0.00006 -0.00007 -0.00023 -0.00030 2.07549 R53 2.08281 0.00008 0.00014 0.00058 0.00072 2.08352 R54 1.83801 -0.00006 0.00003 0.00014 0.00018 1.83819 R55 2.72585 -0.00006 -0.00004 0.00028 0.00024 2.72609 R56 2.87488 -0.00069 -0.00017 -0.00107 -0.00124 2.87364 R57 2.07599 0.00003 0.00008 0.00027 0.00035 2.07634 R58 2.89447 0.00004 0.00048 0.00230 0.00276 2.89724 R59 2.69904 0.00004 -0.00002 0.00001 -0.00001 2.69902 R60 2.06740 0.00001 0.00008 0.00036 0.00045 2.06784 R61 2.92521 -0.00018 -0.00045 -0.00250 -0.00295 2.92226 R62 2.86427 0.00025 0.00001 0.00021 0.00022 2.86449 R63 2.07364 0.00003 0.00006 0.00019 0.00025 2.07389 R64 2.89043 -0.00033 0.00020 0.00001 0.00021 2.89064 R65 2.73462 -0.00022 -0.00035 -0.00206 -0.00241 2.73221 R66 2.06712 0.00002 0.00010 0.00044 0.00054 2.06766 R67 1.83700 -0.00006 0.00000 0.00001 0.00001 1.83701 R68 1.82981 -0.00004 0.00003 0.00013 0.00016 1.82997 R69 1.84971 -0.00007 -0.00025 -0.00211 -0.00237 1.84734 R70 2.65334 -0.00014 -0.00028 -0.00238 -0.00266 2.65067 R71 2.67694 -0.00014 0.00062 0.00208 0.00270 2.67964 R72 2.08125 0.00007 -0.00020 -0.00099 -0.00120 2.08005 R73 2.07689 0.00005 0.00001 0.00029 0.00030 2.07719 R74 2.90755 -0.00003 -0.00011 -0.00097 -0.00111 2.90643 R75 2.67635 0.00008 0.00044 0.00242 0.00286 2.67922 R76 2.09060 -0.00004 -0.00022 -0.00113 -0.00135 2.08925 R77 1.83566 -0.00004 0.00004 0.00023 0.00028 1.83594 R78 2.66957 -0.00004 0.00034 0.00221 0.00255 2.67211 R79 2.08294 0.00002 -0.00019 -0.00035 -0.00054 2.08240 R80 2.70540 -0.00031 0.00070 0.00362 0.00431 2.70971 R81 2.07773 0.00003 -0.00014 -0.00081 -0.00095 2.07678 R82 2.07212 -0.00001 0.00001 -0.00013 -0.00012 2.07199 R83 1.83720 0.00008 0.00019 0.00101 0.00120 1.83840 R84 2.66815 0.00012 0.00084 0.00446 0.00529 2.67345 R85 2.08109 -0.00004 -0.00021 -0.00095 -0.00115 2.07994 R86 1.84897 -0.00018 0.00010 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-1.02505 D105 -3.10398 0.00048 0.00262 0.00852 0.01115 -3.09282 D106 -1.15454 -0.00042 -0.00392 -0.00410 -0.00802 -1.16255 D107 0.99073 -0.00037 -0.00398 -0.00574 -0.00972 0.98102 D108 3.08629 -0.00042 -0.00373 -0.00336 -0.00708 3.07921 D109 0.99913 0.00011 -0.00233 0.00079 -0.00154 0.99759 D110 -3.13878 0.00017 -0.00239 -0.00085 -0.00324 3.14117 D111 -1.04322 0.00011 -0.00214 0.00153 -0.00060 -1.04382 D112 3.00815 0.00002 -0.00356 -0.00264 -0.00621 3.00195 D113 -1.12976 0.00007 -0.00362 -0.00428 -0.00791 -1.13767 D114 0.96579 0.00002 -0.00337 -0.00190 -0.00527 0.96053 D115 -0.64047 0.00010 0.00134 0.01443 0.01579 -0.62468 D116 -2.67680 0.00005 0.00120 0.01361 0.01481 -2.66199 D117 1.45934 0.00005 0.00134 0.01417 0.01550 1.47485 D118 -2.86175 0.00004 0.00098 0.01164 0.01262 -2.84913 D119 1.38510 -0.00001 0.00084 0.01081 0.01164 1.39674 D120 -0.76194 -0.00001 0.00098 0.01137 0.01234 -0.74960 D121 1.36710 -0.00000 0.00108 0.01155 0.01263 1.37973 D122 -0.66923 -0.00005 0.00093 0.01073 0.01165 -0.65758 D123 -2.81627 -0.00005 0.00107 0.01129 0.01234 -2.80393 D124 1.29861 -0.00012 -0.00369 0.00426 0.00060 1.29921 D125 -0.83640 -0.00009 -0.00373 0.00350 -0.00020 -0.83659 D126 -2.90334 0.00006 -0.00311 0.00532 0.00224 -2.90110 D127 -2.74529 -0.00022 -0.00415 0.00279 -0.00138 -2.74667 D128 1.40289 -0.00019 -0.00418 0.00203 -0.00218 1.40071 D129 -0.66405 -0.00004 -0.00357 0.00386 0.00026 -0.66379 D130 -0.70239 -0.00017 -0.00417 0.00269 -0.00149 -0.70389 D131 -2.83740 -0.00014 -0.00420 0.00192 -0.00229 -2.83969 D132 1.37885 0.00001 -0.00359 0.00375 0.00015 1.37900 D133 1.14461 -0.00013 -0.00011 -0.00005 -0.00020 1.14441 D134 -3.05552 -0.00002 0.00029 0.00194 0.00221 -3.05331 D135 -0.98372 -0.00005 0.00023 0.00119 0.00140 -0.98232 D136 -3.02625 -0.00010 -0.00021 -0.00135 -0.00158 -3.02783 D137 -0.94320 0.00001 0.00019 0.00065 0.00083 -0.94237 D138 1.12860 -0.00001 0.00013 -0.00011 0.00002 1.12862 D139 -0.90183 -0.00009 0.00004 -0.00034 -0.00032 -0.90215 D140 1.18122 0.00002 0.00043 0.00166 0.00209 1.18331 D141 -3.03016 -0.00001 0.00038 0.00090 0.00128 -3.02888 D142 2.99877 0.00004 0.00015 -0.00290 -0.00275 2.99602 D143 0.86512 0.00001 0.00031 -0.00113 -0.00082 0.86430 D144 -1.22758 -0.00001 0.00009 -0.00254 -0.00246 -1.23005 D145 -3.06768 -0.00004 -0.00326 -0.01376 -0.01699 -3.08466 D146 1.11075 0.00008 -0.00348 -0.01476 -0.01823 1.09251 D147 -0.99121 0.00004 -0.00348 -0.01432 -0.01780 -1.00901 D148 -0.98230 -0.00008 -0.00404 -0.01716 -0.02117 -1.00347 D149 -3.08706 0.00004 -0.00426 -0.01816 -0.02242 -3.10948 D150 1.09417 0.00000 -0.00425 -0.01772 -0.02198 1.07219 D151 1.14385 -0.00002 -0.00431 -0.01751 -0.02181 1.12204 D152 -0.96091 0.00010 -0.00453 -0.01852 -0.02306 -0.98397 D153 -3.06286 0.00007 -0.00452 -0.01808 -0.02262 -3.08549 D154 2.99265 0.00001 0.00316 0.01137 0.01450 3.00715 D155 -1.09869 0.00006 0.00396 0.01495 0.01891 -1.07978 D156 0.91849 0.00005 0.00342 0.01261 0.01605 0.93454 D157 0.94372 -0.00012 0.00204 0.00738 0.00936 0.95307 D158 3.13557 -0.00006 0.00284 0.01096 0.01377 -3.13385 D159 -1.13044 -0.00007 0.00230 0.00862 0.01090 -1.11954 D160 -1.15725 0.00003 0.00265 0.01010 0.01273 -1.14452 D161 1.03460 0.00009 0.00345 0.01368 0.01714 1.05174 D162 3.05178 0.00007 0.00291 0.01134 0.01427 3.06605 D163 1.04200 -0.00006 -0.00077 -0.01422 -0.01499 1.02701 D164 -3.13541 -0.00101 -0.00199 -0.01836 -0.02035 3.12743 D165 -1.05609 -0.00027 -0.00174 -0.01731 -0.01905 -1.07514 D166 -1.03768 -0.00033 0.00013 -0.00709 -0.00696 -1.04463 D167 3.06267 0.00000 0.00127 -0.00211 -0.00084 3.06183 D168 1.04511 -0.00011 -0.00012 -0.00914 -0.00926 1.03585 D169 3.12395 -0.00023 0.00024 -0.00520 -0.00495 3.11900 D170 0.94110 0.00010 0.00139 -0.00022 0.00118 0.94228 D171 -1.07646 -0.00001 -0.00000 -0.00724 -0.00724 -1.08370 D172 0.98459 -0.00019 0.00010 -0.00657 -0.00647 0.97812 D173 -1.19825 0.00014 0.00124 -0.00159 -0.00035 -1.19860 D174 3.06738 0.00003 -0.00015 -0.00862 -0.00877 3.05861 D175 -2.96535 -0.00010 -0.00455 -0.00072 -0.00526 -2.97061 D176 -0.85948 0.00023 -0.00459 -0.00437 -0.00898 -0.86845 D177 1.26133 0.00003 -0.00469 -0.00367 -0.00836 1.25296 D178 -1.50440 0.00007 -0.00011 -0.00097 -0.00109 -1.50549 D179 2.73418 -0.00006 -0.00058 -0.00343 -0.00399 2.73019 D180 0.66574 0.00001 -0.00054 -0.00252 -0.00306 0.66268 D181 -2.38745 -0.00030 -0.00141 -0.02552 -0.02692 -2.41437 D182 -0.27414 -0.00011 -0.00116 -0.02421 -0.02538 -0.29951 D183 1.80925 -0.00027 -0.00181 -0.02575 -0.02756 1.78169 D184 1.05134 0.00027 0.00157 0.00717 0.00871 1.06005 D185 -3.05453 -0.00077 0.00196 0.00786 0.00981 -3.04472 D186 -1.01451 -0.00016 0.00178 0.00772 0.00951 -1.00500 D187 0.89714 -0.00028 0.00207 0.00650 0.00854 0.90568 D188 3.01217 -0.00019 0.00235 0.00824 0.01057 3.02274 D189 -1.24474 0.00002 0.00243 0.00803 0.01043 -1.23431 D190 -1.22667 -0.00004 0.00278 0.00982 0.01263 -1.21404 D191 0.88836 0.00005 0.00306 0.01156 0.01466 0.90302 D192 2.91464 0.00026 0.00315 0.01135 0.01452 2.92916 D193 3.00196 -0.00027 0.00249 0.00791 0.01039 3.01236 D194 -1.16619 -0.00017 0.00277 0.00965 0.01242 -1.15377 D195 0.86009 0.00003 0.00285 0.00943 0.01228 0.87237 D196 -0.90463 0.00012 0.00315 0.01605 0.01928 -0.88535 D197 -3.08485 0.00008 0.00262 0.01308 0.01574 -3.06911 D198 1.10651 0.00008 0.00352 0.01727 0.02081 1.12732 D199 -3.10100 0.00006 0.00272 0.01359 0.01636 -3.08464 D200 1.00197 0.00002 0.00220 0.01062 0.01281 1.01478 D201 -1.08986 0.00002 0.00309 0.01481 0.01788 -1.07197 D202 1.16872 0.00004 0.00279 0.01452 0.01735 1.18607 D203 -1.01150 0.00000 0.00227 0.01155 0.01381 -0.99769 D204 -3.10333 0.00000 0.00317 0.01574 0.01888 -3.08445 D205 -1.41499 -0.00001 -0.00158 -0.00048 -0.00202 -1.41701 D206 0.76257 0.00005 -0.00052 0.00503 0.00447 0.76704 D207 2.81412 0.00005 -0.00079 0.00307 0.00228 2.81640 D208 -1.00528 0.00011 -0.00088 0.00865 0.00777 -0.99751 D209 3.07099 0.00016 -0.00121 0.01105 0.00984 3.08084 D210 1.03070 0.00014 -0.00124 0.00908 0.00784 1.03855 D211 -3.07086 -0.00012 -0.00009 0.01130 0.01121 -3.05965 D212 1.00541 -0.00006 -0.00042 0.01370 0.01329 1.01870 D213 -1.03488 -0.00008 -0.00044 0.01174 0.01129 -1.02359 D214 1.10461 0.00001 -0.00069 0.01046 0.00977 1.11437 D215 -1.10230 0.00006 -0.00102 0.01286 0.01184 -1.09047 D216 3.14059 0.00004 -0.00105 0.01089 0.00984 -3.13276 D217 1.28500 0.00031 0.00299 0.00669 0.00969 1.29469 D218 -0.82579 0.00012 0.00234 0.00507 0.00742 -0.81837 D219 -2.89567 0.00027 0.00242 0.00374 0.00617 -2.88949 D220 -2.91113 0.00013 0.00137 0.00459 0.00596 -2.90517 D221 1.26127 -0.00006 0.00073 0.00297 0.00368 1.26495 D222 -0.80861 0.00008 0.00081 0.00164 0.00244 -0.80617 D223 -0.80498 -0.00004 0.00274 0.00617 0.00892 -0.79607 D224 -2.91578 -0.00023 0.00210 0.00454 0.00664 -2.90914 D225 1.29753 -0.00009 0.00218 0.00322 0.00540 1.30293 D226 1.04038 -0.00005 0.00199 0.00463 0.00661 1.04699 D227 -3.02803 0.00012 0.00371 0.00363 0.00733 -3.02071 D228 -0.98120 -0.00002 0.00253 0.00221 0.00474 -0.97646 D229 -3.09074 0.00004 0.00143 0.00228 0.00371 -3.08703 D230 -0.87597 0.00021 0.00315 0.00128 0.00443 -0.87154 D231 1.17085 0.00007 0.00198 -0.00014 0.00184 1.17270 D232 -1.03444 -0.00009 0.00225 0.00664 0.00889 -1.02556 D233 1.18033 0.00008 0.00397 0.00564 0.00961 1.18993 D234 -3.05603 -0.00006 0.00279 0.00422 0.00702 -3.04901 D235 1.81650 -0.00024 0.00857 0.01921 0.02778 1.84428 D236 -0.32925 -0.00006 0.00922 0.02262 0.03184 -0.29742 D237 -2.41997 -0.00012 0.00912 0.02203 0.03116 -2.38880 D238 -1.02465 -0.00007 0.00365 0.01644 0.02019 -1.00446 D239 1.09976 -0.00008 0.00362 0.01574 0.01941 1.11916 D240 -3.08962 -0.00003 0.00297 0.01294 0.01597 -3.07364 D241 3.05894 0.00017 0.00164 -0.00910 -0.00746 3.05148 D242 0.98734 0.00022 0.00051 -0.01420 -0.01368 0.97366 D243 -1.12278 -0.00019 0.00124 -0.01110 -0.00987 -1.13265 D244 0.92765 -0.00002 -0.00653 -0.03039 -0.03692 0.89072 D245 -1.25231 -0.00008 -0.00709 -0.03274 -0.03981 -1.29212 D246 2.93182 -0.00006 -0.00549 -0.02482 -0.03032 2.90150 D247 3.05954 0.00008 -0.00462 -0.02050 -0.02514 3.03439 D248 0.87958 0.00002 -0.00518 -0.02286 -0.02803 0.85155 D249 -1.21948 0.00004 -0.00358 -0.01493 -0.01854 -1.23802 D250 -1.11147 -0.00000 -0.00719 -0.03289 -0.04006 -1.15154 D251 2.99176 -0.00006 -0.00776 -0.03524 -0.04295 2.94880 D252 0.89270 -0.00004 -0.00616 -0.02732 -0.03346 0.85924 D253 2.64685 -0.00036 -0.04377 -0.22189 -0.26573 2.38112 D254 0.49627 -0.00043 -0.04540 -0.23010 -0.27540 0.22087 D255 -1.56846 -0.00034 -0.04347 -0.22068 -0.26418 -1.83263 D256 1.55745 0.00017 -0.00798 0.01950 0.01152 1.56897 D257 -0.59592 -0.00001 -0.00890 0.01853 0.00964 -0.58628 D258 -2.67052 0.00012 -0.00795 0.02150 0.01355 -2.65697 D259 -3.03148 -0.00007 0.00505 0.03307 0.03812 -2.99336 D260 -0.93898 0.00020 0.00583 0.03520 0.04103 -0.89795 D261 1.17379 -0.00010 0.00524 0.03291 0.03816 1.21195 D262 0.97243 0.00008 0.00044 0.00145 0.00197 0.97439 D263 3.13315 -0.00002 0.00181 0.00764 0.00936 -3.14068 D264 -1.05748 -0.00001 0.00055 0.00131 0.00188 -1.05561 Item Value Threshold Converged? Maximum Force 0.001484 0.002500 YES RMS Force 0.000278 0.001667 YES Maximum Displacement 0.320972 0.010000 NO RMS Displacement 0.053859 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083095 0.660717 1.600878 2 6 0 -0.640792 -0.708692 1.514824 3 8 0 0.789148 0.758106 0.354898 4 6 0 -0.839908 1.890627 1.824855 5 8 0 -1.889297 -0.775326 2.220699 6 6 0 0.140355 -1.856993 2.158554 7 6 0 1.749050 1.760138 0.203839 8 6 0 -2.098192 1.574248 2.632327 9 8 0 -0.099212 2.968358 2.406760 10 6 0 -2.759509 0.315697 2.065316 11 8 0 1.472817 -1.940553 1.673195 12 8 0 2.741590 1.177478 -0.642760 13 6 0 1.182464 3.068157 -0.420504 14 8 0 -2.948254 2.708547 2.623805 15 8 0 -3.103979 0.590836 0.724993 16 6 0 1.903976 -3.188928 1.219537 17 6 0 3.919615 1.974992 -0.847673 18 6 0 2.249797 3.751968 -1.277006 19 8 0 0.024308 2.775743 -1.195630 20 6 0 -3.988014 -0.334957 0.084298 21 8 0 1.562969 -3.436396 -0.136408 22 6 0 3.428692 -3.257026 1.397075 23 6 0 3.639745 3.483893 -0.712396 24 6 0 5.074522 1.479354 0.019677 25 8 0 1.959687 5.139119 -1.332197 26 6 0 -3.677765 -0.298686 -1.422248 27 6 0 -5.447100 0.088681 0.318192 28 6 0 2.141798 -2.530962 -1.097157 29 6 0 4.064261 -2.245644 0.449435 30 8 0 3.768068 -3.010200 2.746355 31 8 0 4.559824 4.250999 -1.495053 32 8 0 5.578354 0.274007 -0.543841 33 8 0 -4.601825 -1.163592 -2.114420 34 6 0 -2.269868 -0.741895 -1.788063 35 6 0 -6.401241 -0.775420 -0.514573 36 8 0 -5.795682 0.085343 1.703259 37 6 0 3.683491 -2.589207 -0.991689 38 6 0 1.677243 -2.972585 -2.470792 39 8 0 5.494270 -2.196875 0.657037 40 6 0 -5.955367 -0.818757 -1.985905 41 8 0 -1.995855 -2.003053 -1.200590 42 8 0 -7.725073 -0.295811 -0.348608 43 8 0 4.357474 -1.793532 -1.946730 44 8 0 0.300330 -2.614277 -2.649260 45 8 0 -6.272283 0.434728 -2.560182 46 1 0 0.814146 0.640636 2.425447 47 1 0 -0.815464 -0.933437 0.462123 48 1 0 -1.157950 2.247319 0.845207 49 1 0 -0.405598 -2.787130 1.964067 50 1 0 0.173924 -1.699289 3.245164 51 1 0 2.192137 2.011074 1.182612 52 1 0 -1.815691 1.323801 3.671487 53 1 0 -0.048696 2.814586 3.364188 54 1 0 -3.651939 0.046105 2.638127 55 1 0 0.927833 3.741172 0.406173 56 1 0 -3.866408 2.397390 2.578839 57 1 0 1.418259 -3.997788 1.778194 58 1 0 4.205636 1.811856 -1.893053 59 1 0 2.207269 3.305092 -2.283307 60 1 0 -0.326591 3.635016 -1.481655 61 1 0 -3.803146 -1.349390 0.456377 62 1 0 3.744189 -4.270361 1.095805 63 1 0 3.678335 3.815896 0.336611 64 1 0 4.727687 1.332052 1.051315 65 1 0 5.876344 2.235904 0.038087 66 1 0 2.727209 5.549503 -1.766585 67 1 0 -3.808828 0.732628 -1.777881 68 1 0 -5.557960 1.130284 0.001698 69 1 0 1.801118 -1.504936 -0.908438 70 1 0 3.683349 -1.250092 0.696342 71 1 0 4.735003 -2.910755 2.757786 72 1 0 5.358973 4.410594 -0.971937 73 1 0 5.777884 -0.388886 0.146377 74 1 0 -2.210733 -0.790690 -2.886107 75 1 0 -1.567473 0.033088 -1.449991 76 1 0 -6.330744 -1.817702 -0.152638 77 1 0 -6.002359 -0.828336 1.960861 78 1 0 3.988415 -3.628358 -1.195403 79 1 0 1.808106 -4.060201 -2.558736 80 1 0 2.300043 -2.472281 -3.221805 81 1 0 5.913381 -2.655312 -0.091691 82 1 0 -6.490142 -1.623472 -2.513060 83 1 0 -1.118388 -2.292259 -1.524441 84 1 0 -8.156792 -0.277902 -1.215636 85 1 0 4.497113 -0.894853 -1.578624 86 1 0 -0.014053 -3.020780 -3.470639 87 1 0 -5.988518 0.398709 -3.488639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0986335 0.0476998 0.0412360 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6943.3859204373 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32113284 A.U. after 12 cycles Convg = 0.3077D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015121282 RMS 0.001399895 Step number 44 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 5.49D-01 DXMaxT set to 7.76D-01 Eigenvalues --- -0.95162 -0.00031 0.00227 0.00256 0.00315 Eigenvalues --- 0.00328 0.00454 0.00483 0.00497 0.00544 Eigenvalues --- 0.00673 0.00698 0.00721 0.00898 0.00941 Eigenvalues --- 0.01071 0.01150 0.01203 0.01268 0.01299 Eigenvalues --- 0.01311 0.01325 0.01334 0.01338 0.01347 Eigenvalues --- 0.01384 0.01399 0.01465 0.01592 0.01634 Eigenvalues --- 0.01952 0.02268 0.02417 0.02639 0.02735 Eigenvalues --- 0.02896 0.02985 0.03069 0.03091 0.03296 Eigenvalues --- 0.03412 0.03569 0.04049 0.04116 0.04226 Eigenvalues --- 0.04335 0.04410 0.04474 0.04570 0.04588 Eigenvalues --- 0.04638 0.04649 0.04788 0.04818 0.04839 Eigenvalues --- 0.04910 0.04958 0.04990 0.05030 0.05117 Eigenvalues --- 0.05121 0.05203 0.05227 0.05284 0.05360 Eigenvalues --- 0.05541 0.05570 0.05667 0.05721 0.05809 Eigenvalues --- 0.05926 0.05949 0.05991 0.06056 0.06111 Eigenvalues --- 0.06174 0.06325 0.06340 0.06414 0.06455 Eigenvalues --- 0.06540 0.06582 0.06685 0.06740 0.06802 Eigenvalues --- 0.06862 0.06904 0.06998 0.07054 0.07202 Eigenvalues --- 0.07222 0.07362 0.07513 0.07797 0.07966 Eigenvalues --- 0.08074 0.08339 0.08666 0.08950 0.09004 Eigenvalues --- 0.09263 0.09650 0.10240 0.10362 0.10754 Eigenvalues --- 0.10833 0.10946 0.11123 0.11273 0.11408 Eigenvalues --- 0.11539 0.11617 0.12623 0.13197 0.13678 Eigenvalues --- 0.13725 0.13921 0.14173 0.14836 0.15185 Eigenvalues --- 0.15468 0.15744 0.15851 0.15958 0.15996 Eigenvalues --- 0.16002 0.16002 0.16012 0.16023 0.16059 Eigenvalues --- 0.16114 0.16163 0.16191 0.16331 0.16586 Eigenvalues --- 0.16656 0.16959 0.17040 0.17410 0.17641 Eigenvalues --- 0.17866 0.18277 0.18518 0.18634 0.18895 Eigenvalues --- 0.19286 0.19542 0.19703 0.19877 0.20169 Eigenvalues --- 0.20796 0.20959 0.21656 0.21819 0.22614 Eigenvalues --- 0.23051 0.23509 0.24617 0.25203 0.25487 Eigenvalues --- 0.25864 0.25989 0.26182 0.26580 0.26785 Eigenvalues --- 0.26888 0.26999 0.27015 0.27208 0.27397 Eigenvalues --- 0.27481 0.27618 0.27833 0.28285 0.28403 Eigenvalues --- 0.28639 0.30494 0.31518 0.32282 0.33996 Eigenvalues --- 0.34167 0.34203 0.34252 0.34281 0.34288 Eigenvalues --- 0.34290 0.34302 0.34319 0.34339 0.34367 Eigenvalues --- 0.34387 0.34396 0.34413 0.34429 0.34467 Eigenvalues --- 0.34508 0.34532 0.34566 0.34585 0.34595 Eigenvalues --- 0.34605 0.34641 0.34728 0.34765 0.34802 Eigenvalues --- 0.34886 0.35455 0.35883 0.37172 0.37536 Eigenvalues --- 0.37800 0.37963 0.38091 0.38642 0.38772 Eigenvalues --- 0.38892 0.38948 0.39286 0.40160 0.40906 Eigenvalues --- 0.41019 0.41169 0.41272 0.41397 0.41413 Eigenvalues --- 0.41468 0.41509 0.41676 0.41861 0.41995 Eigenvalues --- 0.42371 0.42535 0.43456 0.44728 0.47336 Eigenvalues --- 0.50921 0.51065 0.51134 0.51185 0.51265 Eigenvalues --- 0.51332 0.51338 0.51359 0.51378 0.51397 Eigenvalues --- 0.51429 0.51482 0.51567 0.52177 0.57467 Eigenvalues --- 0.76231 0.85360 2.20023 7.34145 16.65230 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.951619 Eigenvector: 1 R1 0.01814 R2 0.06178 R3 0.03432 R4 -0.00971 R5 -0.00574 R6 -0.01825 R7 -0.01686 R8 0.09000 R9 0.04050 R10 0.00992 R11 -0.01994 R12 -0.06820 R13 -0.00180 R14 -0.00174 R15 -0.00597 R16 -0.01495 R17 -0.02225 R18 0.01239 R19 0.06157 R20 0.03215 R21 -0.00933 R22 0.00247 R23 -0.03107 R24 0.02378 R25 -0.06301 R26 0.02419 R27 -0.03302 R28 0.02462 R29 -0.02731 R30 0.00623 R31 -0.04192 R32 0.08188 R33 -0.02104 R34 0.01223 R35 0.01696 R36 0.06544 R37 -0.02544 R38 -0.04445 R39 -0.00024 R40 0.01118 R41 0.00174 R42 -0.04021 R43 -0.07129 R44 -0.00243 R45 0.01195 R46 -0.02274 R47 0.00959 R48 0.00564 R49 0.01170 R50 0.00886 R51 -0.00877 R52 -0.00475 R53 0.02167 R54 0.00332 R55 0.00606 R56 -0.00330 R57 -0.00108 R58 -0.00519 R59 0.01005 R60 -0.00424 R61 -0.04459 R62 0.04828 R63 0.00999 R64 -0.01332 R65 -0.03714 R66 0.01094 R67 0.00127 R68 0.00335 R69 -0.02623 R70 0.03770 R71 0.06745 R72 -0.01868 R73 0.00331 R74 0.00706 R75 0.04267 R76 0.01658 R77 0.00411 R78 0.05582 R79 -0.01530 R80 0.06877 R81 -0.01439 R82 -0.00035 R83 0.04545 R84 -0.00869 R85 0.01342 R86 0.00588 R87 -0.02021 R88 0.02325 R89 0.01779 R90 0.00890 A1 -0.08317 A2 -0.02935 A3 0.02288 A4 0.11742 A5 -0.03478 A6 0.00431 A7 0.02707 A8 0.04306 A9 -0.00314 A10 0.02108 A11 -0.01607 A12 -0.07841 A13 0.22623 A14 0.01996 A15 0.01801 A16 -0.01778 A17 -0.01877 A18 -0.01405 A19 0.01093 A20 -0.00293 A21 -0.04063 A22 -0.02345 A23 0.07709 A24 -0.01008 A25 0.00794 A26 -0.00815 A27 -0.01560 A28 -0.05004 A29 0.04213 A30 0.02686 A31 -0.04280 A32 0.03679 A33 -0.02380 A34 0.01454 A35 0.01207 A36 0.01852 A37 -0.00128 A38 -0.02056 A39 0.00955 A40 0.02871 A41 -0.13524 A42 -0.00279 A43 0.11494 A44 0.00513 A45 -0.01417 A46 0.07361 A47 0.00048 A48 0.00145 A49 -0.01925 A50 0.00707 A51 -0.01668 A52 0.02204 A53 0.00693 A54 0.02854 A55 -0.17813 A56 0.02318 A57 -0.04355 A58 0.02455 A59 -0.02165 A60 -0.00664 A61 0.02668 A62 -0.02302 A63 0.21521 A64 -0.07166 A65 -0.21517 A66 0.06416 A67 0.03557 A68 0.00827 A69 0.00794 A70 -0.01117 A71 -0.01224 A72 -0.00003 A73 0.00721 A74 0.00024 A75 0.02840 A76 -0.04278 A77 -0.00407 A78 0.03686 A79 -0.02249 A80 0.00552 A81 0.03862 A82 -0.03207 A83 0.00737 A84 0.01323 A85 0.01289 A86 -0.01024 A87 0.00787 A88 0.03398 A89 0.01056 A90 -0.02100 A91 -0.03295 A92 0.00146 A93 0.00765 A94 0.25274 A95 -0.01366 A96 -0.10007 A97 -0.09403 A98 -0.06349 A99 0.01291 A100 -0.01711 A101 -0.01406 A102 -0.09298 A103 0.03380 A104 0.08203 A105 -0.00923 A106 0.00230 A107 -0.00350 A108 -0.05504 A109 0.00681 A110 0.05011 A111 -0.00551 A112 0.00796 A113 -0.03490 A114 0.08547 A115 -0.02872 A116 -0.05663 A117 0.02655 A118 0.00813 A119 0.04451 A120 0.01498 A121 -0.01097 A122 -0.07308 A123 -0.00469 A124 0.02978 A125 0.01451 A126 -0.01516 A127 -0.16625 A128 -0.01407 A129 0.01742 A130 0.03954 A131 -0.03092 A132 -0.00639 A133 -0.01791 A134 -0.00047 A135 0.00963 A136 -0.04789 A137 0.00320 A138 0.04376 A139 -0.02912 A140 0.02086 A141 0.00662 A142 0.01497 A143 0.02085 A144 0.00609 A145 -0.04008 A146 -0.00949 A147 0.00800 A148 0.12452 A149 -0.01162 A150 -0.01904 A151 -0.03476 A152 -0.06276 A153 0.00423 A154 -0.05914 A155 -0.03182 A156 -0.00714 A157 0.01160 A158 0.04590 A159 -0.00954 A160 -0.01161 A161 -0.02538 A162 0.08035 A163 -0.04203 A164 -0.06712 A165 -0.01490 D1 -0.07081 D2 -0.14955 D3 -0.07570 D4 -0.00048 D5 -0.07922 D6 -0.00537 D7 0.00215 D8 -0.07659 D9 -0.00274 D10 -0.04113 D11 -0.01895 D12 -0.07288 D13 -0.00946 D14 -0.00446 D15 0.00804 D16 -0.05086 D17 -0.04587 D18 -0.03337 D19 -0.02257 D20 -0.01758 D21 -0.00508 D22 0.01348 D23 0.09574 D24 0.01106 D25 0.00507 D26 0.06020 D27 0.04115 D28 -0.06533 D29 -0.01020 D30 -0.02925 D31 -0.02650 D32 0.02863 D33 0.00958 D34 -0.14059 D35 -0.14590 D36 -0.10236 D37 0.03613 D38 0.01908 D39 0.02804 D40 0.01126 D41 -0.00579 D42 0.00317 D43 0.01650 D44 -0.00055 D45 0.00841 D46 -0.01892 D47 0.00706 D48 -0.01291 D49 -0.00366 D50 0.07450 D51 -0.02247 D52 0.15761 D53 0.09245 D54 0.08144 D55 -0.07570 D56 -0.02058 D57 -0.05570 D58 0.06674 D59 0.03386 D60 0.03548 D61 0.03261 D62 -0.00026 D63 0.00136 D64 0.01970 D65 -0.01317 D66 -0.01156 D67 -0.02159 D68 0.05351 D69 -0.00504 D70 -0.00760 D71 0.06750 D72 0.00895 D73 -0.02307 D74 0.05204 D75 -0.00651 D76 0.00787 D77 0.01536 D78 0.01915 D79 -0.08253 D80 -0.05027 D81 0.01889 D82 -0.04054 D83 -0.08356 D84 -0.06370 D85 -0.01870 D86 -0.14970 D87 -0.04158 D88 -0.01821 D89 -0.01354 D90 -0.02023 D91 0.01632 D92 0.02100 D93 0.01431 D94 0.00389 D95 0.00856 D96 0.00187 D97 0.00347 D98 -0.01887 D99 0.00239 D100 0.05406 D101 0.01702 D102 0.04136 D103 -0.06752 D104 -0.01204 D105 -0.02898 D106 -0.00356 D107 -0.00369 D108 0.01788 D109 -0.01701 D110 -0.01715 D111 0.00442 D112 -0.02229 D113 -0.02243 D114 -0.00086 D115 0.04219 D116 0.05592 D117 0.05344 D118 -0.05205 D119 -0.03832 D120 -0.04080 D121 -0.01743 D122 -0.00369 D123 -0.00618 D124 0.01825 D125 -0.01857 D126 0.03397 D127 -0.00726 D128 -0.04407 D129 0.00847 D130 -0.02825 D131 -0.06506 D132 -0.01252 D133 -0.01492 D134 -0.00231 D135 -0.01110 D136 -0.00737 D137 0.00524 D138 -0.00354 D139 -0.00604 D140 0.00658 D141 -0.00221 D142 0.00391 D143 -0.00401 D144 -0.00072 D145 0.00677 D146 -0.02608 D147 0.00721 D148 -0.00747 D149 -0.04031 D150 -0.00703 D151 0.00797 D152 -0.02488 D153 0.00841 D154 0.01866 D155 0.04029 D156 0.02326 D157 -0.01253 D158 0.00910 D159 -0.00793 D160 -0.01221 D161 0.00943 D162 -0.00761 D163 -0.01866 D164 -0.05614 D165 -0.01130 D166 -0.01845 D167 0.03303 D168 -0.00473 D169 -0.01409 D170 0.03739 D171 -0.00036 D172 -0.02543 D173 0.02605 D174 -0.01170 D175 0.02147 D176 -0.00556 D177 -0.00419 D178 0.01482 D179 -0.01220 D180 0.00077 D181 -0.11784 D182 -0.02543 D183 -0.10952 D184 0.01906 D185 -0.05148 D186 -0.00821 D187 -0.02840 D188 -0.00161 D189 0.00254 D190 -0.00967 D191 0.01711 D192 0.02127 D193 -0.04364 D194 -0.01685 D195 -0.01270 D196 0.01039 D197 -0.01807 D198 -0.01748 D199 0.04763 D200 0.01918 D201 0.01976 D202 0.01326 D203 -0.01519 D204 -0.01461 D205 0.00260 D206 -0.00575 D207 0.01793 D208 0.03936 D209 0.06508 D210 0.03906 D211 -0.00984 D212 0.01588 D213 -0.01014 D214 -0.00117 D215 0.02454 D216 -0.00147 D217 0.03446 D218 0.00783 D219 0.02019 D220 0.01207 D221 -0.01456 D222 -0.00220 D223 0.01430 D224 -0.01233 D225 0.00003 D226 0.02341 D227 0.03332 D228 0.01328 D229 0.02450 D230 0.03440 D231 0.01437 D232 0.01315 D233 0.02306 D234 0.00302 D235 -0.02968 D236 -0.04665 D237 -0.01799 D238 -0.02887 D239 0.00222 D240 -0.00828 D241 0.05709 D242 0.00067 D243 0.01821 D244 0.01283 D245 0.01034 D246 0.00253 D247 -0.01075 D248 -0.01324 D249 -0.02105 D250 0.02072 D251 0.01822 D252 0.01042 D253 0.09373 D254 0.08623 D255 0.08120 D256 0.02345 D257 0.01905 D258 0.04782 D259 -0.00926 D260 0.03415 D261 -0.02463 D262 -0.00642 D263 -0.01819 D264 -0.00883 Eigenvalue 2 out of range, new value = 0.000307 Eigenvector: 1 R1 0.00090 R2 -0.00380 R3 -0.00441 R4 0.00125 R5 -0.00005 R6 -0.00116 R7 0.00168 R8 -0.00603 R9 -0.00492 R10 -0.00121 R11 0.00113 R12 0.00738 R13 0.00128 R14 0.00005 R15 0.00084 R16 0.00108 R17 -0.00037 R18 -0.00099 R19 -0.00194 R20 -0.00377 R21 0.00187 R22 0.00007 R23 -0.00422 R24 -0.00102 R25 0.00710 R26 0.00295 R27 0.00348 R28 -0.00200 R29 0.00177 R30 -0.00023 R31 -0.00011 R32 -0.00463 R33 -0.00155 R34 -0.00173 R35 -0.00216 R36 -0.00226 R37 0.00207 R38 0.00306 R39 -0.00004 R40 -0.00058 R41 -0.00046 R42 0.00269 R43 0.00542 R44 0.00019 R45 -0.00146 R46 0.00317 R47 -0.00031 R48 -0.00024 R49 -0.00131 R50 -0.00111 R51 -0.00008 R52 0.00051 R53 -0.00171 R54 -0.00042 R55 -0.00085 R56 0.00214 R57 -0.00064 R58 -0.00593 R59 -0.00010 R60 -0.00067 R61 0.00538 R62 -0.00098 R63 -0.00036 R64 -0.00137 R65 0.00471 R66 -0.00082 R67 -0.00018 R68 -0.00041 R69 0.00558 R70 0.00420 R71 -0.00542 R72 0.00248 R73 -0.00065 R74 0.00220 R75 -0.00438 R76 0.00291 R77 -0.00062 R78 -0.00490 R79 0.00025 R80 -0.00953 R81 0.00201 R82 0.00044 R83 -0.00222 R84 -0.01016 R85 0.00227 R86 -0.00237 R87 0.00171 R88 -0.00143 R89 -0.00145 R90 -0.00039 A1 -0.00210 A2 0.00147 A3 -0.00072 A4 -0.00084 A5 0.00215 A6 0.00012 A7 -0.00537 A8 -0.00841 A9 -0.00123 A10 0.00463 A11 0.00881 A12 0.00273 A13 -0.00184 A14 -0.00580 A15 0.00001 A16 0.00349 A17 0.00257 A18 -0.00062 A19 0.00089 A20 0.00205 A21 -0.02629 A22 0.00189 A23 0.00415 A24 0.00834 A25 0.00986 A26 0.00286 A27 0.00289 A28 0.00284 A29 -0.00124 A30 0.00255 A31 -0.00222 A32 -0.00469 A33 -0.00787 A34 -0.01294 A35 0.00335 A36 0.00278 A37 0.00157 A38 0.01371 A39 -0.00139 A40 -0.00680 A41 0.00735 A42 -0.00099 A43 -0.00602 A44 0.00201 A45 0.00467 A46 -0.01534 A47 -0.00097 A48 -0.00082 A49 0.00353 A50 -0.00237 A51 0.00440 A52 -0.00449 A53 -0.00063 A54 -0.00239 A55 0.01500 A56 -0.01302 A57 0.00757 A58 -0.00118 A59 0.00004 A60 0.00829 A61 -0.00191 A62 0.00380 A63 -0.01923 A64 0.00693 A65 0.01828 A66 -0.00547 A67 -0.00483 A68 0.00182 A69 -0.00022 A70 0.00051 A71 0.00282 A72 -0.00320 A73 -0.00181 A74 0.00041 A75 -0.01917 A76 0.01044 A77 0.00067 A78 0.01075 A79 0.00186 A80 -0.00508 A81 -0.01572 A82 0.00595 A83 -0.00040 A84 -0.00405 A85 0.00077 A86 0.00068 A87 -0.00297 A88 -0.00431 A89 -0.00296 A90 0.00466 A91 0.00202 A92 0.00048 A93 -0.00004 A94 -0.00827 A95 0.00154 A96 0.00240 A97 0.00304 A98 -0.00071 A99 0.00213 A100 0.00248 A101 0.01137 A102 -0.00301 A103 -0.00294 A104 -0.00743 A105 -0.00347 A106 0.00525 A107 -0.00901 A108 0.00407 A109 0.00541 A110 -0.00354 A111 0.00365 A112 0.00042 A113 -0.00058 A114 0.00075 A115 -0.00047 A116 0.00850 A117 -0.00552 A118 -0.00252 A119 0.00133 A120 -0.00229 A121 0.00166 A122 0.00697 A123 0.00176 A124 -0.00979 A125 0.00012 A126 0.00127 A127 0.00127 A128 -0.00917 A129 -0.00705 A130 -0.00860 A131 0.00553 A132 0.00412 A133 0.00414 A134 0.00155 A135 -0.00855 A136 -0.01871 A137 -0.00301 A138 0.01008 A139 0.00255 A140 0.01841 A141 -0.00216 A142 -0.00718 A143 0.00451 A144 -0.00159 A145 0.00344 A146 0.00597 A147 -0.00498 A148 -0.00882 A149 -0.00138 A150 -0.00125 A151 0.00202 A152 0.01063 A153 -0.00138 A154 0.00888 A155 -0.01524 A156 -0.00157 A157 -0.00512 A158 0.01234 A159 0.00105 A160 0.00832 A161 0.01795 A162 0.00149 A163 0.00520 A164 0.01171 A165 -0.00077 D1 -0.00175 D2 0.00219 D3 0.00510 D4 -0.00345 D5 0.00049 D6 0.00340 D7 -0.00282 D8 0.00112 D9 0.00403 D10 -0.02939 D11 -0.02933 D12 -0.03032 D13 0.02255 D14 0.02148 D15 0.02448 D16 0.02020 D17 0.01912 D18 0.02212 D19 0.02240 D20 0.02133 D21 0.02433 D22 -0.00668 D23 -0.01679 D24 -0.00802 D25 0.00980 D26 0.01495 D27 0.00827 D28 0.01783 D29 0.02298 D30 0.01629 D31 0.00452 D32 0.00967 D33 0.00299 D34 0.01347 D35 0.02007 D36 0.01508 D37 -0.03038 D38 -0.02016 D39 -0.03103 D40 -0.02786 D41 -0.01764 D42 -0.02851 D43 -0.02996 D44 -0.01974 D45 -0.03061 D46 0.03846 D47 0.03277 D48 0.03387 D49 -0.00279 D50 -0.01052 D51 -0.00120 D52 -0.09832 D53 -0.10813 D54 -0.09359 D55 -0.00094 D56 -0.00754 D57 -0.00189 D58 -0.03148 D59 -0.02413 D60 -0.02429 D61 -0.02423 D62 -0.01688 D63 -0.01704 D64 -0.02840 D65 -0.02106 D66 -0.02122 D67 0.01950 D68 0.01849 D69 0.01541 D70 -0.00092 D71 -0.00193 D72 -0.00502 D73 0.01868 D74 0.01767 D75 0.01458 D76 0.15477 D77 0.17233 D78 0.15920 D79 0.00619 D80 -0.00204 D81 -0.00059 D82 0.02928 D83 0.02623 D84 0.02801 D85 0.03504 D86 0.04690 D87 0.03559 D88 0.02389 D89 0.01937 D90 0.02135 D91 0.01703 D92 0.01250 D93 0.01449 D94 0.01799 D95 0.01346 D96 0.01545 D97 0.00003 D98 0.00432 D99 0.00114 D100 -0.01872 D101 -0.02621 D102 -0.02725 D103 -0.01581 D104 -0.01673 D105 -0.01910 D106 0.00965 D107 0.01417 D108 0.00794 D109 -0.00150 D110 0.00303 D111 -0.00320 D112 0.00747 D113 0.01199 D114 0.00576 D115 -0.02946 D116 -0.02770 D117 -0.02886 D118 -0.02176 D119 -0.02000 D120 -0.02115 D121 -0.02247 D122 -0.02070 D123 -0.02186 D124 -0.00182 D125 -0.00125 D126 -0.00622 D127 0.00207 D128 0.00264 D129 -0.00233 D130 0.00264 D131 0.00321 D132 -0.00176 D133 -0.00016 D134 -0.00483 D135 -0.00347 D136 0.00273 D137 -0.00194 D138 -0.00058 D139 0.00010 D140 -0.00457 D141 -0.00321 D142 0.00672 D143 0.00276 D144 0.00616 D145 0.02811 D146 0.03134 D147 0.02872 D148 0.03546 D149 0.03869 D150 0.03607 D151 0.03702 D152 0.04025 D153 0.03764 D154 -0.02568 D155 -0.03425 D156 -0.02816 D157 -0.01490 D158 -0.02348 D159 -0.01738 D160 -0.02106 D161 -0.02963 D162 -0.02354 D163 0.03104 D164 0.04137 D165 0.03852 D166 0.01438 D167 0.00619 D168 0.01826 D169 0.01035 D170 0.00217 D171 0.01424 D172 0.01314 D173 0.00495 D174 0.01702 D175 -0.01059 D176 -0.00283 D177 -0.00354 D178 0.00324 D179 0.00882 D180 0.00711 D181 0.07197 D182 0.07029 D183 0.07438 D184 -0.01385 D185 -0.01519 D186 -0.01492 D187 -0.01418 D188 -0.01861 D189 -0.01843 D190 -0.02133 D191 -0.02576 D192 -0.02557 D193 -0.01608 D194 -0.02052 D195 -0.02033 D196 -0.03551 D197 -0.02920 D198 -0.03885 D199 -0.03123 D200 -0.02493 D201 -0.03457 D202 -0.03197 D203 -0.02567 D204 -0.03531 D205 -0.00592 D206 -0.01753 D207 -0.01473 D208 -0.02084 D209 -0.02296 D210 -0.01835 D211 -0.02652 D212 -0.02864 D213 -0.02403 D214 -0.02520 D215 -0.02732 D216 -0.02271 D217 -0.01578 D218 -0.01198 D219 -0.00883 D220 -0.01115 D221 -0.00735 D222 -0.00421 D223 -0.01425 D224 -0.01045 D225 -0.00730 D226 -0.00771 D227 -0.00490 D228 -0.00515 D229 -0.00482 D230 -0.00201 D231 -0.00226 D232 -0.01156 D233 -0.00875 D234 -0.00900 D235 0.00483 D236 -0.00015 D237 0.00005 D238 -0.03629 D239 -0.03273 D240 -0.02675 D241 0.01496 D242 0.02762 D243 0.01985 D244 0.06610 D245 0.06943 D246 0.05152 D247 0.04253 D248 0.04586 D249 0.02795 D250 0.07254 D251 0.07587 D252 0.05796 D253 0.48192 D254 0.49983 D255 0.47791 D256 -0.07204 D257 -0.06872 D258 -0.07474 D259 -0.07019 D260 -0.07628 D261 -0.06969 D262 -0.00552 D263 -0.01701 D264 -0.00364 Cosine: -0.413 < 0.840 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.22185 -0.22185 Cosine: 0.991 > 0.970 Length: 1.178 GDIIS step was calculated using 2 of the last 27 vectors. Maximum step size ( 0.776) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.06688621 RMS(Int)= 0.01434112 Iteration 2 RMS(Cart)= 0.01418316 RMS(Int)= 0.00130454 Iteration 3 RMS(Cart)= 0.00132336 RMS(Int)= 0.00004553 Iteration 4 RMS(Cart)= 0.00000732 RMS(Int)= 0.00004533 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004533 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93164 0.00177 -0.00010 -0.00185 -0.00194 2.92969 R2 2.71257 -0.00049 0.00023 0.00151 0.00174 2.71431 R3 2.93655 -0.00004 0.00027 0.00158 0.00185 2.93840 R4 2.08278 0.00003 -0.00008 -0.00101 -0.00108 2.08169 R5 2.71323 0.00140 0.00001 0.00028 0.00030 2.71353 R6 2.89268 0.00193 0.00007 0.00128 0.00136 2.89404 R7 2.06076 0.00028 -0.00013 -0.00084 -0.00096 2.05979 R8 2.63771 -0.00045 0.00036 0.00159 0.00195 2.63965 R9 2.88787 -0.00089 0.00030 0.00219 0.00247 2.89035 R10 2.70485 -0.00015 0.00006 0.00064 0.00070 2.70555 R11 2.05979 0.00025 -0.00006 -0.00036 -0.00042 2.05937 R12 2.65353 0.00092 -0.00052 -0.00401 -0.00453 2.64900 R13 2.68448 0.00127 -0.00009 -0.00002 -0.00011 2.68437 R14 2.07099 0.00000 -0.00001 -0.00026 -0.00028 2.07072 R15 2.07588 0.00010 -0.00006 -0.00038 -0.00045 2.07543 R16 2.69997 0.00053 -0.00006 -0.00103 -0.00106 2.69891 R17 2.94078 0.00053 -0.00003 0.00157 0.00155 2.94233 R18 2.08495 -0.00018 0.00005 0.00034 0.00039 2.08534 R19 2.89245 -0.00191 0.00004 -0.00007 -0.00003 2.89241 R20 2.67869 -0.00037 0.00027 0.00186 0.00213 2.68082 R21 2.08931 0.00013 -0.00013 -0.00098 -0.00111 2.08820 R22 1.83495 -0.00010 -0.00000 -0.00026 -0.00026 1.83469 R23 2.66634 0.00006 0.00035 0.00331 0.00365 2.66999 R24 2.06769 -0.00028 0.00006 0.00023 0.00029 2.06798 R25 2.63896 0.00209 -0.00045 -0.00444 -0.00489 2.63407 R26 2.71606 0.00071 -0.00017 -0.00429 -0.00446 2.71160 R27 2.89097 -0.00047 -0.00021 -0.00215 -0.00237 2.88860 R28 2.69089 -0.00042 0.00012 0.00081 0.00093 2.69182 R29 2.07111 0.00044 -0.00011 -0.00028 -0.00039 2.07072 R30 1.83396 -0.00013 -0.00000 -0.00000 -0.00000 1.83395 R31 2.70508 0.00039 0.00001 0.00074 0.00075 2.70583 R32 2.68322 -0.00009 0.00032 0.00150 0.00181 2.68503 R33 2.90362 0.00021 0.00012 0.00147 0.00159 2.90521 R34 2.07205 -0.00013 0.00011 0.00113 0.00125 2.07330 R35 2.91129 -0.00049 0.00016 0.00122 0.00135 2.91264 R36 2.88563 -0.00158 0.00013 -0.00026 -0.00013 2.88550 R37 2.07116 0.00029 -0.00013 -0.00083 -0.00096 2.07020 R38 2.87996 -0.00031 -0.00016 -0.00227 -0.00243 2.87753 R39 2.68008 0.00009 -0.00000 0.00022 0.00022 2.68030 R40 2.08226 -0.00014 0.00003 0.00022 0.00025 2.08250 R41 1.83536 -0.00008 0.00002 0.00021 0.00024 1.83560 R42 2.90751 -0.00036 -0.00018 -0.00107 -0.00118 2.90633 R43 2.90496 0.00077 -0.00036 -0.00227 -0.00263 2.90234 R44 2.07155 -0.00000 -0.00002 -0.00009 -0.00011 2.07144 R45 2.72402 0.00117 0.00009 0.00108 0.00116 2.72519 R46 2.88136 -0.00142 -0.00024 -0.00111 -0.00134 2.88002 R47 2.67024 -0.00027 0.00004 -0.00045 -0.00041 2.66983 R48 2.08483 -0.00002 -0.00000 0.00041 0.00041 2.08524 R49 2.70406 -0.00008 0.00009 0.00074 0.00083 2.70489 R50 2.08053 -0.00002 0.00007 0.00087 0.00094 2.08147 R51 2.68864 -0.00117 0.00001 -0.00046 -0.00045 2.68818 R52 2.07549 0.00025 -0.00004 0.00010 0.00006 2.07556 R53 2.08352 -0.00011 0.00010 0.00098 0.00108 2.08460 R54 1.83819 -0.00012 0.00002 0.00010 0.00013 1.83831 R55 2.72609 -0.00012 0.00003 0.00050 0.00055 2.72665 R56 2.87364 -0.00117 -0.00017 -0.00157 -0.00174 2.87191 R57 2.07634 0.00005 0.00005 0.00059 0.00064 2.07698 R58 2.89724 0.00009 0.00038 0.00444 0.00479 2.90203 R59 2.69902 -0.00007 -0.00000 -0.00007 -0.00007 2.69895 R60 2.06784 0.00006 0.00006 0.00054 0.00060 2.06845 R61 2.92226 0.00075 -0.00040 -0.00237 -0.00278 2.91949 R62 2.86449 -0.00023 0.00003 -0.00067 -0.00065 2.86384 R63 2.07389 -0.00015 0.00003 -0.00002 0.00002 2.07390 R64 2.89064 -0.00033 0.00003 0.00184 0.00188 2.89252 R65 2.73221 0.00039 -0.00033 -0.00287 -0.00320 2.72901 R66 2.06766 -0.00022 0.00007 0.00018 0.00025 2.06791 R67 1.83701 -0.00009 0.00000 0.00004 0.00004 1.83705 R68 1.82997 -0.00009 0.00002 0.00011 0.00013 1.83010 R69 1.84734 0.00039 -0.00032 -0.00393 -0.00425 1.84309 R70 2.65067 -0.00073 -0.00036 -0.00409 -0.00446 2.64622 R71 2.67964 -0.00126 0.00037 0.00252 0.00289 2.68252 R72 2.08005 0.00030 -0.00016 -0.00124 -0.00140 2.07865 R73 2.07719 0.00003 0.00004 0.00052 0.00056 2.07776 R74 2.90643 -0.00023 -0.00015 -0.00246 -0.00267 2.90376 R75 2.67922 -0.00051 0.00039 0.00181 0.00220 2.68141 R76 2.08925 -0.00026 -0.00018 -0.00274 -0.00293 2.08633 R77 1.83594 -0.00010 0.00004 0.00029 0.00033 1.83627 R78 2.67211 -0.00106 0.00035 0.00139 0.00173 2.67385 R79 2.08240 0.00024 -0.00007 0.00067 0.00060 2.08300 R80 2.70971 -0.00147 0.00059 0.00610 0.00668 2.71640 R81 2.07678 0.00022 -0.00013 -0.00099 -0.00112 2.07566 R82 2.07199 0.00000 -0.00002 -0.00043 -0.00045 2.07154 R83 1.83840 -0.00054 0.00016 0.00046 0.00063 1.83902 R84 2.67345 0.00032 0.00072 0.00775 0.00847 2.68192 R85 2.07994 -0.00021 -0.00016 -0.00212 -0.00227 2.07766 R86 1.85007 -0.00038 0.00015 0.00166 0.00180 1.85187 R87 1.83064 0.00021 -0.00017 -0.00069 -0.00086 1.82978 R88 1.85408 -0.00041 0.00012 0.00051 0.00062 1.85470 R89 1.83093 -0.00034 0.00009 0.00048 0.00057 1.83151 R90 1.83591 -0.00020 0.00002 -0.00008 -0.00005 1.83586 A1 1.81446 0.00352 0.00013 0.00192 0.00207 1.81653 A2 2.01472 -0.00017 -0.00014 -0.00154 -0.00171 2.01300 A3 1.91232 0.00070 0.00007 0.00210 0.00217 1.91448 A4 1.94290 -0.00421 -0.00000 -0.00255 -0.00255 1.94034 A5 1.90115 0.00129 -0.00011 -0.00058 -0.00070 1.90046 A6 1.87608 -0.00091 0.00005 0.00071 0.00077 1.87685 A7 2.00364 -0.00114 0.00035 0.00279 0.00313 2.00676 A8 1.98312 0.00591 0.00065 0.00748 0.00813 1.99124 A9 1.88621 -0.00173 0.00005 -0.00053 -0.00048 1.88573 A10 1.77438 -0.00495 -0.00044 -0.00386 -0.00432 1.77006 A11 1.90259 0.00135 -0.00058 -0.00590 -0.00649 1.89611 A12 1.91038 0.00055 -0.00010 -0.00061 -0.00073 1.90964 A13 2.07249 -0.00552 -0.00014 -0.00294 -0.00308 2.06940 A14 1.98380 0.00018 0.00035 0.00278 0.00308 1.98688 A15 1.92534 -0.00067 -0.00000 -0.00013 -0.00011 1.92523 A16 1.87839 0.00043 -0.00020 -0.00266 -0.00285 1.87554 A17 1.94674 -0.00029 -0.00020 -0.00004 -0.00021 1.94653 A18 1.87800 0.00046 0.00010 0.00027 0.00038 1.87837 A19 1.84417 -0.00007 -0.00008 -0.00058 -0.00067 1.84350 A20 2.03581 0.00131 -0.00008 -0.00270 -0.00282 2.03299 A21 1.95962 0.01512 0.00189 0.01955 0.02143 1.98105 A22 1.88371 -0.00370 -0.00014 -0.00200 -0.00216 1.88155 A23 1.90062 -0.00414 -0.00032 -0.00500 -0.00530 1.89532 A24 1.93554 -0.00412 -0.00064 -0.00591 -0.00660 1.92895 A25 1.89415 -0.00493 -0.00068 -0.00667 -0.00735 1.88680 A26 1.88874 0.00138 -0.00016 -0.00056 -0.00076 1.88798 A27 1.82255 0.00329 -0.00001 -0.00297 -0.00299 1.81956 A28 1.97843 -0.00325 -0.00016 -0.00158 -0.00174 1.97669 A29 1.92138 0.00060 -0.00003 0.00032 0.00029 1.92167 A30 1.93689 -0.00103 -0.00017 -0.00221 -0.00241 1.93448 A31 1.91710 0.00059 0.00011 0.00318 0.00329 1.92039 A32 1.88700 -0.00005 0.00026 0.00324 0.00350 1.89050 A33 1.90735 0.00088 0.00050 0.00523 0.00566 1.91301 A34 1.90173 0.00019 0.00096 0.00838 0.00936 1.91109 A35 1.91042 -0.00077 -0.00022 -0.00207 -0.00227 1.90816 A36 1.97865 -0.00084 -0.00019 -0.00238 -0.00263 1.97603 A37 1.84660 0.00019 -0.00011 -0.00112 -0.00122 1.84538 A38 1.91787 0.00033 -0.00098 -0.00841 -0.00940 1.90847 A39 1.88445 -0.00011 0.00007 0.00079 0.00086 1.88532 A40 1.90723 -0.00040 0.00048 0.00428 0.00473 1.91196 A41 1.99098 0.00179 -0.00042 -0.00258 -0.00301 1.98797 A42 1.82977 0.00045 0.00010 0.00119 0.00130 1.83107 A43 1.87239 -0.00105 0.00031 0.00111 0.00143 1.87382 A44 1.94020 -0.00019 -0.00018 -0.00140 -0.00157 1.93862 A45 1.92434 -0.00059 -0.00030 -0.00263 -0.00293 1.92140 A46 2.04112 -0.01130 0.00073 0.00491 0.00564 2.04676 A47 2.01261 -0.00013 -0.00011 0.00330 0.00311 2.01572 A48 1.92443 0.00077 -0.00001 0.00172 0.00166 1.92609 A49 1.91975 -0.00011 -0.00023 -0.00127 -0.00150 1.91824 A50 1.87352 -0.00018 0.00015 0.00117 0.00133 1.87484 A51 1.93315 -0.00005 -0.00020 -0.00449 -0.00468 1.92847 A52 1.88589 -0.00052 0.00027 0.00289 0.00317 1.88906 A53 1.92594 0.00009 0.00004 0.00025 0.00029 1.92623 A54 1.88711 -0.00032 0.00019 0.00058 0.00077 1.88788 A55 2.03737 0.00039 -0.00106 -0.00751 -0.00858 2.02879 A56 1.97347 0.00069 0.00089 0.00936 0.01027 1.98374 A57 1.88437 0.00299 -0.00043 -0.00410 -0.00454 1.87983 A58 1.93603 -0.00195 -0.00002 0.00074 0.00072 1.93675 A59 1.91871 -0.00126 0.00010 -0.00003 0.00002 1.91873 A60 1.82512 0.00117 -0.00061 -0.00627 -0.00688 1.81824 A61 1.92624 -0.00187 0.00009 0.00035 0.00046 1.92670 A62 1.96281 0.00033 -0.00024 -0.00185 -0.00212 1.96070 A63 1.93779 -0.00097 0.00116 0.00938 0.01054 1.94833 A64 1.84137 0.00042 -0.00042 -0.00365 -0.00408 1.83729 A65 1.98824 0.00115 -0.00114 -0.01026 -0.01136 1.97689 A66 1.85141 -0.00064 0.00034 0.00337 0.00373 1.85514 A67 1.87138 -0.00035 0.00034 0.00345 0.00377 1.87515 A68 1.92865 -0.00015 -0.00013 -0.00064 -0.00079 1.92786 A69 1.89258 -0.00005 0.00002 -0.00046 -0.00041 1.89217 A70 1.87874 0.00011 -0.00003 -0.00028 -0.00033 1.87841 A71 1.95306 0.00004 -0.00018 -0.00173 -0.00192 1.95115 A72 1.87780 0.00012 0.00021 0.00222 0.00244 1.88024 A73 1.93182 -0.00007 0.00011 0.00095 0.00106 1.93289 A74 1.84677 -0.00011 -0.00003 -0.00051 -0.00054 1.84622 A75 1.87390 0.00020 0.00137 0.01289 0.01432 1.88822 A76 1.91755 0.00006 -0.00072 -0.00651 -0.00713 1.91042 A77 1.92030 0.00007 -0.00004 -0.00094 -0.00103 1.91926 A78 1.91121 -0.00064 -0.00091 -0.00740 -0.00846 1.90275 A79 1.89670 0.00018 -0.00012 -0.00111 -0.00122 1.89548 A80 1.94276 0.00012 0.00045 0.00343 0.00389 1.94666 A81 2.01592 -0.00031 0.00115 0.00949 0.01057 2.02649 A82 1.88854 0.00192 -0.00041 -0.00204 -0.00249 1.88605 A83 1.91869 -0.00086 -0.00001 0.00036 0.00036 1.91905 A84 1.86809 -0.00038 0.00026 0.00195 0.00222 1.87030 A85 1.95788 -0.00029 0.00003 -0.00155 -0.00151 1.95636 A86 1.89688 -0.00062 -0.00005 -0.00048 -0.00052 1.89636 A87 1.93105 0.00027 0.00017 0.00184 0.00201 1.93306 A88 1.88119 -0.00029 0.00030 0.00275 0.00300 1.88420 A89 1.93931 -0.00003 0.00020 0.00230 0.00254 1.94185 A90 1.95266 0.00014 -0.00031 -0.00352 -0.00385 1.94881 A91 1.86450 0.00008 -0.00013 -0.00079 -0.00092 1.86358 A92 1.90913 0.00017 -0.00004 -0.00065 -0.00066 1.90847 A93 1.91447 -0.00007 -0.00001 0.00003 0.00001 1.91448 A94 1.89424 -0.00377 0.00059 -0.00015 0.00044 1.89469 A95 1.91582 0.00069 -0.00005 -0.00078 -0.00083 1.91499 A96 1.91430 0.00085 -0.00022 -0.00026 -0.00048 1.91382 A97 1.95006 0.00162 -0.00019 -0.00010 -0.00029 1.94977 A98 1.90753 0.00099 -0.00001 0.00345 0.00344 1.91097 A99 1.88179 -0.00033 -0.00014 -0.00214 -0.00228 1.87951 A100 1.84275 0.00013 -0.00014 -0.00164 -0.00177 1.84098 A101 1.90342 0.00039 -0.00086 -0.00682 -0.00784 1.89557 A102 1.99915 -0.00008 0.00032 0.00397 0.00437 2.00352 A103 1.89126 -0.00006 0.00023 0.00097 0.00121 1.89247 A104 1.87852 -0.00063 0.00045 0.00353 0.00408 1.88260 A105 1.90821 -0.00006 0.00021 0.00273 0.00296 1.91116 A106 1.88193 0.00043 -0.00034 -0.00426 -0.00463 1.87730 A107 1.93129 0.00015 0.00067 0.00673 0.00717 1.93845 A108 1.95903 0.00056 -0.00019 -0.00185 -0.00195 1.95709 A109 1.89070 -0.00018 -0.00039 -0.00438 -0.00474 1.88596 A110 1.95362 -0.00056 0.00017 0.00151 0.00178 1.95540 A111 1.89266 0.00007 -0.00030 -0.00219 -0.00245 1.89021 A112 1.83173 -0.00005 -0.00004 -0.00056 -0.00065 1.83109 A113 1.90839 -0.00013 -0.00015 0.00092 0.00070 1.90908 A114 1.87331 0.00026 -0.00005 -0.00273 -0.00277 1.87054 A115 1.92621 0.00023 0.00004 0.00096 0.00101 1.92723 A116 1.93518 -0.00118 -0.00051 -0.00495 -0.00543 1.92974 A117 1.91025 0.00049 0.00050 0.00394 0.00445 1.91470 A118 1.91036 0.00032 0.00015 0.00171 0.00186 1.91222 A119 1.91006 -0.00081 -0.00014 -0.00132 -0.00147 1.90859 A120 1.92347 -0.00033 0.00013 0.00237 0.00250 1.92597 A121 1.89460 0.00025 -0.00012 -0.00075 -0.00088 1.89372 A122 1.97040 0.00074 -0.00065 -0.00270 -0.00334 1.96706 A123 1.90742 0.00043 -0.00013 -0.00015 -0.00028 1.90713 A124 1.85587 -0.00025 0.00095 0.00268 0.00363 1.85951 A125 1.84211 -0.00016 0.00005 -0.00104 -0.00099 1.84112 A126 1.90024 0.00015 -0.00007 -0.00034 -0.00041 1.89983 A127 1.94670 0.00151 -0.00004 0.00224 0.00220 1.94889 A128 2.01171 0.00006 0.00066 0.00695 0.00730 2.01901 A129 1.91608 -0.00192 0.00047 0.00492 0.00539 1.92147 A130 1.87826 -0.00005 0.00058 0.00512 0.00570 1.88395 A131 1.88824 0.00078 -0.00039 -0.00335 -0.00373 1.88451 A132 1.94280 0.00073 -0.00029 -0.00259 -0.00292 1.93988 A133 1.95644 0.00060 -0.00025 -0.00296 -0.00321 1.95323 A134 1.87941 -0.00013 -0.00011 -0.00095 -0.00105 1.87836 A135 1.93380 -0.00013 0.00068 0.00543 0.00573 1.93953 A136 1.90377 0.00069 0.00119 0.01665 0.01800 1.92178 A137 1.89003 -0.00006 0.00018 0.00231 0.00263 1.89266 A138 1.97383 -0.00053 -0.00064 -0.00894 -0.00957 1.96426 A139 1.84224 0.00030 -0.00022 -0.00117 -0.00143 1.84081 A140 1.91785 -0.00027 -0.00123 -0.01492 -0.01630 1.90155 A141 1.88730 -0.00004 0.00019 0.00116 0.00135 1.88865 A142 1.87965 0.00009 0.00045 0.00439 0.00480 1.88445 A143 1.99099 0.00077 0.00011 -0.00423 -0.00410 1.98689 A144 1.87421 -0.00067 0.00012 -0.00007 0.00006 1.87427 A145 1.97282 -0.00032 -0.00054 -0.00009 -0.00062 1.97220 A146 1.89345 0.00032 -0.00024 -0.00484 -0.00507 1.88838 A147 1.84822 -0.00023 0.00011 0.00457 0.00466 1.85288 A148 1.91163 -0.00043 0.00053 0.00406 0.00459 1.91622 A149 1.90112 0.00001 0.00007 0.00207 0.00213 1.90326 A150 1.88987 -0.00005 0.00007 0.00068 0.00075 1.89062 A151 1.93016 0.00016 -0.00005 -0.00110 -0.00116 1.92900 A152 1.92428 0.00032 -0.00068 -0.00636 -0.00705 1.91723 A153 1.90617 -0.00002 0.00008 0.00078 0.00085 1.90702 A154 1.87517 0.00064 -0.00073 -0.00415 -0.00488 1.87029 A155 1.95446 0.00026 0.00119 0.01101 0.01189 1.96635 A156 1.97882 0.00020 0.00016 0.00129 0.00161 1.98043 A157 1.81855 -0.00011 0.00023 0.00436 0.00464 1.82319 A158 1.87383 -0.00059 -0.00085 -0.01085 -0.01169 1.86214 A159 1.91551 0.00015 -0.00014 0.00022 0.00012 1.91563 A160 1.92254 0.00012 -0.00058 -0.00572 -0.00638 1.91616 A161 1.87432 -0.00011 -0.00119 -0.01313 -0.01432 1.86000 A162 1.89400 -0.00097 0.00023 -0.00531 -0.00508 1.88892 A163 1.90694 -0.00044 -0.00045 -0.00387 -0.00432 1.90262 A164 1.88836 0.00090 -0.00076 -0.00766 -0.00842 1.87994 A165 1.86466 0.00014 0.00003 0.00112 0.00116 1.86582 D1 -2.60337 0.00326 0.00010 -0.00202 -0.00192 -2.60530 D2 1.64762 0.00625 -0.00005 -0.00443 -0.00449 1.64313 D3 -0.47607 0.00293 -0.00038 -0.00817 -0.00855 -0.48462 D4 -0.47034 0.00040 0.00010 -0.00477 -0.00466 -0.47501 D5 -2.50254 0.00340 -0.00005 -0.00718 -0.00723 -2.50977 D6 1.65696 0.00008 -0.00038 -0.01091 -0.01129 1.64567 D7 1.64996 -0.00037 0.00012 -0.00331 -0.00318 1.64677 D8 -0.38224 0.00262 -0.00003 -0.00571 -0.00575 -0.38799 D9 -2.50592 -0.00070 -0.00035 -0.00945 -0.00981 -2.51574 D10 -2.93372 -0.00367 0.00247 0.01252 0.01498 -2.91874 D11 1.16961 -0.00332 0.00256 0.01462 0.01720 1.18681 D12 -0.89606 -0.00049 0.00257 0.01565 0.01822 -0.87784 D13 0.53865 0.00073 -0.00122 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-3.05965 -0.00003 0.00152 0.01824 0.01976 -3.03989 D212 1.01870 -0.00025 0.00180 0.01797 0.01977 1.03847 D213 -1.02359 0.00004 0.00153 0.01480 0.01633 -1.00726 D214 1.11437 0.00001 0.00133 0.01670 0.01802 1.13239 D215 -1.09047 -0.00021 0.00161 0.01642 0.01802 -1.07244 D216 -3.13276 0.00008 0.00134 0.01326 0.01458 -3.11817 D217 1.29469 0.00037 0.00132 0.00562 0.00696 1.30165 D218 -0.81837 0.00043 0.00101 0.00319 0.00421 -0.81416 D219 -2.88949 0.00047 0.00084 0.00070 0.00156 -2.88794 D220 -2.90517 -0.00030 0.00081 0.00223 0.00303 -2.90213 D221 1.26495 -0.00024 0.00050 -0.00019 0.00029 1.26524 D222 -0.80617 -0.00020 0.00033 -0.00268 -0.00237 -0.80853 D223 -0.79607 -0.00024 0.00121 0.00511 0.00632 -0.78975 D224 -2.90914 -0.00018 0.00090 0.00268 0.00357 -2.90556 D225 1.30293 -0.00014 0.00073 0.00019 0.00092 1.30385 D226 1.04699 -0.00054 0.00090 0.00291 0.00378 1.05077 D227 -3.02071 0.00030 0.00099 0.00072 0.00170 -3.01901 D228 -0.97646 0.00003 0.00064 0.00318 0.00381 -0.97265 D229 -3.08703 -0.00104 0.00050 0.00311 0.00360 -3.08343 D230 -0.87154 -0.00020 0.00060 0.00092 0.00152 -0.87002 D231 1.17270 -0.00047 0.00025 0.00338 0.00364 1.17634 D232 -1.02556 -0.00062 0.00121 0.00469 0.00588 -1.01968 D233 1.18993 0.00023 0.00130 0.00250 0.00380 1.19373 D234 -3.04901 -0.00004 0.00095 0.00496 0.00592 -3.04309 D235 1.84428 -0.00018 0.00377 -0.04521 -0.04144 1.80284 D236 -0.29742 0.00058 0.00432 -0.04333 -0.03901 -0.33643 D237 -2.38880 -0.00020 0.00423 -0.04334 -0.03910 -2.42790 D238 -1.00446 0.00030 0.00274 0.02477 0.02770 -0.97676 D239 1.11916 -0.00013 0.00263 0.01977 0.02249 1.14165 D240 -3.07364 0.00005 0.00217 0.01631 0.01858 -3.05506 D241 3.05148 -0.00057 -0.00101 -0.00837 -0.00938 3.04209 D242 0.97366 0.00027 -0.00186 -0.01628 -0.01813 0.95553 D243 -1.13265 -0.00049 -0.00134 -0.01119 -0.01253 -1.14518 D244 0.89072 -0.00022 -0.00501 -0.04430 -0.04932 0.84140 D245 -1.29212 -0.00022 -0.00540 -0.04553 -0.05087 -1.34299 D246 2.90150 -0.00011 -0.00412 -0.03235 -0.03646 2.86504 D247 3.03439 0.00019 -0.00341 -0.02494 -0.02843 3.00596 D248 0.85155 0.00019 -0.00380 -0.02617 -0.02997 0.82157 D249 -1.23802 0.00030 -0.00252 -0.01299 -0.01557 -1.25358 D250 -1.15154 -0.00025 -0.00544 -0.04911 -0.05453 -1.20607 D251 2.94880 -0.00025 -0.00583 -0.05034 -0.05608 2.89273 D252 0.85924 -0.00014 -0.00454 -0.03716 -0.04167 0.81757 D253 2.38112 -0.00142 -0.03607 -0.34706 -0.38324 1.99788 D254 0.22087 -0.00138 -0.03738 -0.36020 -0.39734 -0.17647 D255 -1.83263 -0.00124 -0.03586 -0.34307 -0.37905 -2.21169 D256 1.56897 0.00067 0.00156 0.07163 0.07319 1.64215 D257 -0.58628 0.00019 0.00131 0.06915 0.07047 -0.51581 D258 -2.65697 0.00012 0.00184 0.07218 0.07402 -2.58295 D259 -2.99336 0.00003 0.00517 0.04123 0.04640 -2.94696 D260 -0.89795 -0.00013 0.00557 0.04570 0.05126 -0.84670 D261 1.21195 0.00016 0.00518 0.04176 0.04696 1.25890 D262 0.97439 0.00014 0.00027 0.00712 0.00751 0.98191 D263 -3.14068 0.00017 0.00127 0.01410 0.01519 -3.12548 D264 -1.05561 0.00007 0.00025 0.00464 0.00494 -1.05067 Item Value Threshold Converged? Maximum Force 0.015121 0.002500 NO RMS Force 0.001400 0.001667 YES Maximum Displacement 0.446451 0.010000 NO RMS Displacement 0.070487 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089677 0.701087 1.598228 2 6 0 -0.651455 -0.658747 1.526895 3 8 0 0.800789 0.777222 0.352588 4 6 0 -0.820588 1.945124 1.802227 5 8 0 -1.901524 -0.705746 2.231907 6 6 0 0.107312 -1.819079 2.177493 7 6 0 1.785917 1.756402 0.204584 8 6 0 -2.095131 1.655004 2.596428 9 8 0 -0.072260 3.018435 2.383441 10 6 0 -2.760652 0.387633 2.054589 11 8 0 1.444569 -1.950714 1.716778 12 8 0 2.769191 1.142655 -0.629832 13 6 0 1.254687 3.070428 -0.439943 14 8 0 -2.943890 2.791170 2.561242 15 8 0 -3.102309 0.634419 0.706014 16 6 0 1.825293 -3.190917 1.207006 17 6 0 3.966669 1.905624 -0.836964 18 6 0 2.334183 3.707959 -1.314470 19 8 0 0.087514 2.796048 -1.209023 20 6 0 -3.991503 -0.307396 0.095639 21 8 0 1.478720 -3.376970 -0.158319 22 6 0 3.346768 -3.322187 1.384178 23 6 0 3.717346 3.423819 -0.744548 24 6 0 5.102947 1.425106 0.062772 25 8 0 2.076198 5.099950 -1.401232 26 6 0 -3.688570 -0.346324 -1.411693 27 6 0 -5.442751 0.150627 0.302841 28 6 0 2.098357 -2.476302 -1.098807 29 6 0 4.018371 -2.301342 0.473398 30 8 0 3.692334 -3.132364 2.740864 31 8 0 4.652314 4.153080 -1.546309 32 8 0 5.591344 0.189538 -0.445578 33 8 0 -4.614087 -1.254891 -2.044009 34 6 0 -2.280183 -0.793071 -1.767359 35 6 0 -6.419778 -0.741524 -0.476785 36 8 0 -5.786360 0.240424 1.686203 37 6 0 3.634636 -2.588521 -0.980279 38 6 0 1.639593 -2.889422 -2.482841 39 8 0 5.447109 -2.303938 0.683676 40 6 0 -5.968156 -0.914952 -1.935248 41 8 0 -1.985010 -2.027504 -1.131661 42 8 0 -7.738410 -0.227867 -0.373038 43 8 0 4.339957 -1.785238 -1.907268 44 8 0 0.275846 -2.482568 -2.685184 45 8 0 -6.305561 0.285999 -2.612029 46 1 0 0.818237 0.683866 2.424298 47 1 0 -0.834587 -0.888803 0.477311 48 1 0 -1.119807 2.296759 0.815095 49 1 0 -0.457382 -2.738288 1.985397 50 1 0 0.134936 -1.654562 3.263020 51 1 0 2.224754 2.004371 1.186256 52 1 0 -1.829272 1.428986 3.644913 53 1 0 -0.059620 2.889244 3.345598 54 1 0 -3.657367 0.137372 2.629764 55 1 0 1.019883 3.764055 0.375212 56 1 0 -3.853023 2.485274 2.413763 57 1 0 1.307946 -4.005539 1.728987 58 1 0 4.260987 1.705028 -1.872949 59 1 0 2.278170 3.237796 -2.309580 60 1 0 -0.241824 3.660017 -1.506723 61 1 0 -3.821628 -1.306911 0.512385 62 1 0 3.627648 -4.334651 1.047057 63 1 0 3.763454 3.780737 0.296466 64 1 0 4.741376 1.325297 1.095075 65 1 0 5.916364 2.170244 0.063115 66 1 0 2.853563 5.480930 -1.844952 67 1 0 -3.829157 0.664141 -1.820587 68 1 0 -5.533289 1.173232 -0.076863 69 1 0 1.786535 -1.442714 -0.901606 70 1 0 3.664567 -1.303433 0.749928 71 1 0 4.661147 -3.053169 2.753357 72 1 0 5.452886 4.313486 -1.025494 73 1 0 5.822905 -0.428793 0.272263 74 1 0 -2.220390 -0.886030 -2.861767 75 1 0 -1.584794 0.002110 -1.462358 76 1 0 -6.393967 -1.754327 -0.038080 77 1 0 -5.995652 -0.653054 2.005755 78 1 0 3.907294 -3.631855 -1.208581 79 1 0 1.735050 -3.979179 -2.581729 80 1 0 2.287020 -2.401236 -3.220538 81 1 0 5.846305 -2.784120 -0.062733 82 1 0 -6.501246 -1.761531 -2.391225 83 1 0 -1.109016 -2.311854 -1.466499 84 1 0 -8.022386 0.057620 -1.253613 85 1 0 4.560769 -0.927639 -1.484139 86 1 0 -0.042411 -2.910130 -3.494650 87 1 0 -6.034678 0.173958 -3.538241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0990030 0.0476609 0.0412144 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6946.7710251751 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32253316 A.U. after 12 cycles Convg = 0.3844D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018517806 RMS 0.001974685 Step number 45 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 7.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -52.32318 -0.00000 0.00143 0.00250 0.00293 Eigenvalues --- 0.00332 0.00451 0.00486 0.00495 0.00526 Eigenvalues --- 0.00655 0.00677 0.00709 0.00900 0.00948 Eigenvalues --- 0.01039 0.01143 0.01200 0.01243 0.01299 Eigenvalues --- 0.01312 0.01316 0.01327 0.01339 0.01341 Eigenvalues --- 0.01377 0.01398 0.01466 0.01567 0.01625 Eigenvalues --- 0.01953 0.02267 0.02404 0.02590 0.02733 Eigenvalues --- 0.02886 0.02990 0.03046 0.03085 0.03283 Eigenvalues --- 0.03387 0.03566 0.04013 0.04093 0.04205 Eigenvalues --- 0.04323 0.04416 0.04463 0.04574 0.04586 Eigenvalues --- 0.04632 0.04647 0.04697 0.04807 0.04844 Eigenvalues --- 0.04899 0.04949 0.04972 0.05014 0.05070 Eigenvalues --- 0.05122 0.05196 0.05203 0.05259 0.05336 Eigenvalues --- 0.05531 0.05566 0.05611 0.05685 0.05796 Eigenvalues --- 0.05899 0.05944 0.05974 0.06041 0.06096 Eigenvalues --- 0.06169 0.06326 0.06356 0.06419 0.06440 Eigenvalues --- 0.06532 0.06557 0.06690 0.06731 0.06782 Eigenvalues --- 0.06867 0.06904 0.06993 0.07039 0.07212 Eigenvalues --- 0.07225 0.07329 0.07423 0.07809 0.07974 Eigenvalues --- 0.08074 0.08308 0.08611 0.08959 0.09014 Eigenvalues --- 0.09140 0.09630 0.10006 0.10344 0.10480 Eigenvalues --- 0.10790 0.10930 0.11173 0.11286 0.11476 Eigenvalues --- 0.11580 0.11671 0.12602 0.13168 0.13549 Eigenvalues --- 0.13735 0.13945 0.14031 0.14306 0.15066 Eigenvalues --- 0.15251 0.15498 0.15799 0.15915 0.15996 Eigenvalues --- 0.15999 0.16003 0.16012 0.16024 0.16052 Eigenvalues --- 0.16103 0.16152 0.16195 0.16367 0.16601 Eigenvalues --- 0.16696 0.17021 0.17047 0.17360 0.17654 Eigenvalues --- 0.17966 0.18261 0.18488 0.18549 0.18890 Eigenvalues --- 0.19253 0.19544 0.19766 0.19884 0.20195 Eigenvalues --- 0.20781 0.20894 0.21528 0.21816 0.22619 Eigenvalues --- 0.22977 0.23485 0.24619 0.25196 0.25480 Eigenvalues --- 0.25791 0.25920 0.26198 0.26569 0.26789 Eigenvalues --- 0.26829 0.26995 0.27008 0.27174 0.27296 Eigenvalues --- 0.27483 0.27614 0.27735 0.28279 0.28387 Eigenvalues --- 0.28639 0.30238 0.31511 0.32216 0.33994 Eigenvalues --- 0.34134 0.34194 0.34222 0.34269 0.34289 Eigenvalues --- 0.34290 0.34298 0.34319 0.34341 0.34367 Eigenvalues --- 0.34386 0.34393 0.34410 0.34430 0.34467 Eigenvalues --- 0.34508 0.34528 0.34561 0.34588 0.34594 Eigenvalues --- 0.34596 0.34627 0.34724 0.34763 0.34802 Eigenvalues --- 0.34887 0.35475 0.35747 0.36677 0.37449 Eigenvalues --- 0.37666 0.37934 0.38020 0.38668 0.38777 Eigenvalues --- 0.38871 0.38899 0.39239 0.39699 0.40314 Eigenvalues --- 0.41017 0.41065 0.41172 0.41310 0.41397 Eigenvalues --- 0.41419 0.41488 0.41676 0.41860 0.41905 Eigenvalues --- 0.42266 0.42513 0.43148 0.44677 0.47288 Eigenvalues --- 0.49738 0.51024 0.51081 0.51179 0.51235 Eigenvalues --- 0.51268 0.51338 0.51359 0.51377 0.51396 Eigenvalues --- 0.51427 0.51468 0.51549 0.52170 0.54786 Eigenvalues --- 0.76209 0.86341 2.14841 7.19285 17.00115 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 52.323177 Eigenvector: 1 R1 -0.04411 R2 0.02918 R3 -0.01486 R4 -0.01550 R5 -0.01485 R6 -0.04389 R7 -0.01397 R8 0.00919 R9 0.02701 R10 0.01129 R11 -0.01766 R12 -0.06231 R13 0.00700 R14 -0.00567 R15 -0.00383 R16 -0.03811 R17 -0.00951 R18 0.01470 R19 0.07173 R20 0.02917 R21 -0.00834 R22 -0.00223 R23 -0.02947 R24 0.02003 R25 -0.10793 R26 -0.04323 R27 -0.03276 R28 0.01050 R29 -0.01307 R30 0.00287 R31 -0.02282 R32 0.06645 R33 -0.01135 R34 0.01025 R35 0.01923 R36 0.02209 R37 -0.01735 R38 -0.03388 R39 -0.00529 R40 0.01123 R41 0.00441 R42 -0.02877 R43 -0.07192 R44 -0.00723 R45 0.02961 R46 -0.01895 R47 -0.00236 R48 0.00598 R49 0.00627 R50 0.01185 R51 -0.00715 R52 -0.00488 R53 0.02331 R54 0.00120 R55 0.01923 R56 0.02304 R57 -0.00207 R58 -0.01465 R59 0.02264 R60 -0.00670 R61 -0.02351 R62 0.01848 R63 0.01630 R64 -0.01978 R65 -0.04083 R66 0.01214 R67 -0.00464 R68 0.00302 R69 -0.01547 R70 0.01657 R71 0.06334 R72 -0.01230 R73 0.00454 R74 -0.03042 R75 0.14450 R76 0.03567 R77 0.00729 R78 0.06351 R79 -0.01696 R80 0.08313 R81 -0.01270 R82 -0.00614 R83 0.03875 R84 -0.02115 R85 0.01531 R86 0.03000 R87 -0.10412 R88 -0.00074 R89 0.00794 R90 0.01342 A1 -0.12299 A2 0.00289 A3 0.00321 A4 0.10463 A5 -0.01624 A6 0.02448 A7 0.04475 A8 -0.02501 A9 -0.00647 A10 0.06155 A11 -0.01693 A12 -0.06066 A13 0.24743 A14 -0.00052 A15 0.02172 A16 -0.02127 A17 0.01762 A18 -0.02202 A19 0.00148 A20 -0.05555 A21 -0.18016 A22 -0.00712 A23 0.11723 A24 0.06384 A25 0.02766 A26 -0.01413 A27 -0.09686 A28 0.05266 A29 0.01425 A30 0.02092 A31 -0.00978 A32 0.01510 A33 -0.02671 A34 -0.00569 A35 0.03090 A36 0.03131 A37 -0.01070 A38 -0.01835 A39 0.00411 A40 0.04286 A41 -0.16207 A42 0.00129 A43 0.12124 A44 -0.01149 A45 0.00383 A46 0.19205 A47 0.01567 A48 -0.00958 A49 0.01462 A50 -0.00402 A51 -0.03750 A52 0.03227 A53 0.00544 A54 0.02597 A55 -0.20490 A56 -0.04369 A57 -0.01317 A58 0.04484 A59 0.00353 A60 0.00076 A61 0.00943 A62 -0.01677 A63 0.12137 A64 -0.04729 A65 -0.12385 A66 0.04903 A67 0.02125 A68 0.00928 A69 0.00412 A70 -0.01058 A71 -0.00382 A72 -0.00561 A73 0.00639 A74 0.00410 A75 0.06457 A76 -0.06377 A77 -0.00374 A78 0.03102 A79 -0.04265 A80 0.01704 A81 0.00002 A82 -0.02773 A83 0.01881 A84 0.00135 A85 -0.00338 A86 0.00474 A87 0.00550 A88 0.01914 A89 0.01436 A90 -0.01898 A91 -0.02573 A92 0.00569 A93 0.00535 A94 0.13558 A95 -0.01058 A96 -0.05532 A97 -0.06021 A98 -0.01562 A99 0.00312 A100 -0.01763 A101 -0.01810 A102 -0.06784 A103 0.02544 A104 0.05674 A105 -0.00542 A106 0.01074 A107 -0.00299 A108 -0.05151 A109 0.01384 A110 0.04240 A111 -0.01041 A112 0.00979 A113 -0.02271 A114 0.04712 A115 -0.01414 A116 -0.01845 A117 0.01202 A118 -0.00363 A119 0.04593 A120 0.01381 A121 -0.01150 A122 -0.06261 A123 -0.01957 A124 0.03395 A125 0.00557 A126 -0.01193 A127 -0.14473 A128 -0.01148 A129 0.00204 A130 0.03896 A131 -0.01652 A132 -0.00925 A133 -0.01178 A134 -0.00189 A135 0.02731 A136 -0.08677 A137 0.00508 A138 0.07319 A139 -0.05750 A140 0.03974 A141 0.01713 A142 0.00902 A143 0.03634 A144 0.00230 A145 -0.05772 A146 0.00352 A147 0.00790 A148 0.08197 A149 0.00052 A150 -0.01003 A151 -0.01912 A152 -0.05571 A153 0.00264 A154 -0.07075 A155 -0.03018 A156 0.01224 A157 0.01386 A158 0.03875 A159 -0.01065 A160 -0.02710 A161 -0.00015 A162 0.22309 A163 -0.02320 A164 -0.05288 A165 -0.04416 D1 -0.06728 D2 -0.16299 D3 -0.06407 D4 -0.02229 D5 -0.11799 D6 -0.01907 D7 0.01445 D8 -0.08126 D9 0.01767 D10 0.04786 D11 0.06367 D12 -0.01871 D13 -0.01582 D14 0.02526 D15 0.02649 D16 -0.09648 D17 -0.05541 D18 -0.05418 D19 -0.04070 D20 0.00038 D21 0.00161 D22 0.02037 D23 0.05691 D24 0.01116 D25 0.06133 D26 0.10428 D27 0.06251 D28 -0.02150 D29 0.02145 D30 -0.02033 D31 -0.00869 D32 0.03426 D33 -0.00752 D34 -0.09983 D35 -0.10830 D36 -0.04204 D37 0.05687 D38 0.03941 D39 0.04648 D40 0.01329 D41 -0.00417 D42 0.00290 D43 0.01496 D44 -0.00251 D45 0.00457 D46 -0.01982 D47 0.01003 D48 -0.00631 D49 -0.00775 D50 0.07011 D51 -0.01660 D52 0.17859 D53 0.08990 D54 0.12590 D55 0.00667 D56 -0.00868 D57 -0.03451 D58 0.08790 D59 0.04425 D60 0.05678 D61 0.01339 D62 -0.03025 D63 -0.01772 D64 0.02382 D65 -0.01982 D66 -0.00729 D67 -0.00508 D68 0.08973 D69 0.01540 D70 -0.01029 D71 0.08452 D72 0.01019 D73 -0.02202 D74 0.07279 D75 -0.00154 D76 0.00168 D77 0.01859 D78 0.02482 D79 -0.05688 D80 -0.01977 D81 0.04306 D82 -0.02032 D83 -0.05371 D84 -0.02355 D85 -0.00292 D86 -0.08397 D87 -0.02535 D88 0.00326 D89 -0.00061 D90 -0.00455 D91 0.01630 D92 0.01243 D93 0.00849 D94 0.01199 D95 0.00811 D96 0.00418 D97 0.00879 D98 -0.01826 D99 0.00139 D100 0.08704 D101 0.04832 D102 0.07160 D103 -0.05890 D104 -0.01464 D105 -0.02777 D106 0.04272 D107 0.03247 D108 0.05067 D109 -0.01780 D110 -0.02806 D111 -0.00985 D112 -0.00951 D113 -0.01977 D114 -0.00157 D115 0.01917 D116 0.03078 D117 0.02711 D118 -0.02874 D119 -0.01714 D120 -0.02080 D121 -0.01717 D122 -0.00556 D123 -0.00923 D124 -0.01130 D125 -0.01684 D126 0.01869 D127 -0.03444 D128 -0.03999 D129 -0.00446 D130 -0.03138 D131 -0.03692 D132 -0.00140 D133 -0.01792 D134 -0.00485 D135 -0.00996 D136 -0.00887 D137 0.00420 D138 -0.00091 D139 -0.00705 D140 0.00602 D141 0.00091 D142 0.00518 D143 -0.00680 D144 -0.00149 D145 0.02072 D146 0.00629 D147 0.01844 D148 -0.00105 D149 -0.01548 D150 -0.00332 D151 0.01248 D152 -0.00195 D153 0.01020 D154 0.03252 D155 0.04659 D156 0.03841 D157 -0.02670 D158 -0.01263 D159 -0.02081 D160 -0.00459 D161 0.00948 D162 0.00130 D163 -0.00290 D164 -0.01019 D165 0.00574 D166 0.00679 D167 0.04485 D168 0.00296 D169 0.00410 D170 0.04216 D171 0.00028 D172 -0.00393 D173 0.03413 D174 -0.00776 D175 0.01545 D176 -0.00899 D177 -0.00136 D178 0.00912 D179 -0.00636 D180 -0.00135 D181 -0.06470 D182 -0.02545 D183 -0.06959 D184 0.02094 D185 -0.03767 D186 0.00392 D187 -0.02641 D188 -0.01206 D189 -0.00260 D190 -0.00037 D191 0.01398 D192 0.02344 D193 -0.02979 D194 -0.01545 D195 -0.00599 D196 0.02036 D197 -0.03038 D198 -0.03092 D199 0.05827 D200 0.00754 D201 0.00699 D202 0.02908 D203 -0.02166 D204 -0.02221 D205 0.01109 D206 -0.00006 D207 0.01488 D208 0.01466 D209 0.05692 D210 0.02458 D211 -0.01814 D212 0.02413 D213 -0.00821 D214 -0.00960 D215 0.03266 D216 0.00032 D217 0.03376 D218 0.00600 D219 0.00831 D220 0.02432 D221 -0.00345 D222 -0.00114 D223 0.02511 D224 -0.00265 D225 -0.00034 D226 0.01190 D227 0.02456 D228 0.00264 D229 0.01978 D230 0.03245 D231 0.01052 D232 0.01031 D233 0.02298 D234 0.00105 D235 -0.00876 D236 -0.03405 D237 0.00434 D238 -0.02716 D239 0.01039 D240 -0.00702 D241 0.03342 D242 -0.01064 D243 0.00624 D244 0.00672 D245 -0.01684 D246 -0.00108 D247 -0.03195 D248 -0.05551 D249 -0.03976 D250 0.01996 D251 -0.00360 D252 0.01216 D253 0.07701 D254 0.05349 D255 0.05583 D256 0.01974 D257 0.02522 D258 0.04816 D259 -0.01086 D260 0.03044 D261 -0.01468 D262 -0.01190 D263 -0.01381 D264 -0.01885 Eigenvalue 2 out of range, new value = 0.000100 Eigenvector: 1 R1 0.00239 R2 -0.00236 R3 -0.00256 R4 0.00138 R5 -0.00038 R6 -0.00172 R7 0.00126 R8 -0.00279 R9 -0.00330 R10 -0.00092 R11 0.00058 R12 0.00590 R13 0.00024 R14 0.00033 R15 0.00060 R16 0.00133 R17 -0.00189 R18 -0.00053 R19 -0.00010 R20 -0.00279 R21 0.00146 R22 0.00032 R23 -0.00466 R24 -0.00041 R25 0.00633 R26 0.00554 R27 0.00304 R28 -0.00127 R29 0.00059 R30 -0.00002 R31 -0.00091 R32 -0.00245 R33 -0.00203 R34 -0.00162 R35 -0.00177 R36 -0.00002 R37 0.00129 R38 0.00310 R39 -0.00027 R40 -0.00033 R41 -0.00031 R42 0.00151 R43 0.00343 R44 0.00013 R45 -0.00148 R46 0.00179 R47 0.00047 R48 -0.00052 R49 -0.00109 R50 -0.00119 R51 0.00053 R52 -0.00005 R53 -0.00139 R54 -0.00018 R55 -0.00073 R56 0.00225 R57 -0.00081 R58 -0.00617 R59 0.00010 R60 -0.00078 R61 0.00364 R62 0.00067 R63 -0.00003 R64 -0.00233 R65 0.00414 R66 -0.00034 R67 -0.00008 R68 -0.00019 R69 0.00552 R70 0.00564 R71 -0.00383 R72 0.00185 R73 -0.00072 R74 0.00334 R75 -0.00269 R76 0.00378 R77 -0.00043 R78 -0.00235 R79 -0.00074 R80 -0.00866 R81 0.00148 R82 0.00057 R83 -0.00089 R84 -0.01091 R85 0.00291 R86 -0.00231 R87 0.00100 R88 -0.00087 R89 -0.00079 R90 0.00005 A1 -0.00258 A2 0.00214 A3 -0.00263 A4 0.00293 A5 0.00098 A6 -0.00088 A7 -0.00406 A8 -0.01025 A9 0.00047 A10 0.00553 A11 0.00834 A12 0.00104 A13 0.00344 A14 -0.00411 A15 0.00015 A16 0.00366 A17 0.00047 A18 -0.00048 A19 0.00082 A20 0.00347 A21 -0.02748 A22 0.00270 A23 0.00666 A24 0.00844 A25 0.00957 A26 0.00114 A27 0.00377 A28 0.00228 A29 -0.00046 A30 0.00307 A31 -0.00408 A32 -0.00447 A33 -0.00727 A34 -0.01208 A35 0.00296 A36 0.00337 A37 0.00159 A38 0.01219 A39 -0.00115 A40 -0.00611 A41 0.00404 A42 -0.00159 A43 -0.00207 A44 0.00200 A45 0.00384 A46 -0.00796 A47 -0.00386 A48 -0.00204 A49 0.00209 A50 -0.00177 A51 0.00587 A52 -0.00411 A53 -0.00038 A54 -0.00104 A55 0.01116 A56 -0.01323 A57 0.00604 A58 -0.00093 A59 0.00001 A60 0.00875 A61 -0.00072 A62 0.00281 A63 -0.01396 A64 0.00536 A65 0.01483 A66 -0.00482 A67 -0.00485 A68 0.00103 A69 0.00048 A70 0.00045 A71 0.00250 A72 -0.00313 A73 -0.00141 A74 0.00069 A75 -0.01835 A76 0.00911 A77 0.00126 A78 0.01081 A79 0.00161 A80 -0.00492 A81 -0.01375 A82 0.00342 A83 -0.00052 A84 -0.00288 A85 0.00187 A86 0.00067 A87 -0.00262 A88 -0.00385 A89 -0.00326 A90 0.00490 A91 0.00124 A92 0.00083 A93 -0.00004 A94 -0.00108 A95 0.00107 A96 0.00075 A97 0.00055 A98 -0.00414 A99 0.00286 A100 0.00229 A101 0.01011 A102 -0.00542 A103 -0.00163 A104 -0.00552 A105 -0.00370 A106 0.00594 A107 -0.00894 A108 0.00250 A109 0.00608 A110 -0.00245 A111 0.00308 A112 0.00082 A113 -0.00098 A114 0.00334 A115 -0.00121 A116 0.00714 A117 -0.00563 A118 -0.00241 A119 0.00193 A120 -0.00317 A121 0.00116 A122 0.00429 A123 0.00038 A124 -0.00479 A125 0.00119 A126 0.00057 A127 -0.00265 A128 -0.00904 A129 -0.00691 A130 -0.00740 A131 0.00490 A132 0.00372 A133 0.00413 A134 0.00137 A135 -0.00704 A136 -0.02333 A137 -0.00334 A138 0.01241 A139 0.00167 A140 0.02115 A141 -0.00169 A142 -0.00616 A143 0.00544 A144 -0.00019 A145 0.00072 A146 0.00655 A147 -0.00606 A148 -0.00613 A149 -0.00260 A150 -0.00098 A151 0.00158 A152 0.00911 A153 -0.00110 A154 0.00629 A155 -0.01491 A156 -0.00177 A157 -0.00615 A158 0.01503 A159 -0.00030 A160 0.00802 A161 0.01831 A162 0.00714 A163 0.00554 A164 0.01093 A165 -0.00162 D1 0.00206 D2 0.00535 D3 0.01046 D4 0.00516 D5 0.00845 D6 0.01356 D7 0.00348 D8 0.00677 D9 0.01188 D10 -0.01976 D11 -0.02238 D12 -0.02365 D13 0.01376 D14 0.01129 D15 0.01436 D16 0.01406 D17 0.01159 D18 0.01466 D19 0.01640 D20 0.01393 D21 0.01699 D22 -0.01086 D23 -0.02191 D24 -0.01497 D25 -0.00700 D26 -0.00154 D27 -0.00790 D28 -0.00015 D29 0.00531 D30 -0.00105 D31 -0.01261 D32 -0.00715 D33 -0.01351 D34 0.00928 D35 0.01673 D36 0.01220 D37 -0.02482 D38 -0.01593 D39 -0.02531 D40 -0.02211 D41 -0.01323 D42 -0.02260 D43 -0.02307 D44 -0.01418 D45 -0.02355 D46 0.04341 D47 0.03845 D48 0.03859 D49 -0.00234 D50 -0.00670 D51 -0.00073 D52 -0.08511 D53 -0.09467 D54 -0.08272 D55 0.00457 D56 -0.00212 D57 0.00413 D58 -0.02890 D59 -0.02148 D60 -0.02181 D61 -0.02060 D62 -0.01318 D63 -0.01351 D64 -0.02661 D65 -0.01920 D66 -0.01953 D67 0.01801 D68 0.01815 D69 0.01359 D70 -0.00060 D71 -0.00046 D72 -0.00502 D73 0.01732 D74 0.01747 D75 0.01290 D76 0.13565 D77 0.15158 D78 0.13936 D79 0.00448 D80 -0.00215 D81 0.00126 D82 0.03724 D83 0.03297 D84 0.03538 D85 0.02489 D86 0.03574 D87 0.02610 D88 0.01675 D89 0.01267 D90 0.01382 D91 0.01156 D92 0.00747 D93 0.00863 D94 0.01106 D95 0.00697 D96 0.00812 D97 0.00285 D98 0.00557 D99 0.00397 D100 -0.01742 D101 -0.02491 D102 -0.02561 D103 -0.01720 D104 -0.01595 D105 -0.01991 D106 0.01236 D107 0.01653 D108 0.01133 D109 -0.00005 D110 0.00413 D111 -0.00107 D112 0.01013 D113 0.01430 D114 0.00910 D115 -0.02185 D116 -0.01921 D117 -0.02034 D118 -0.01759 D119 -0.01495 D120 -0.01608 D121 -0.01683 D122 -0.01420 D123 -0.01533 D124 0.00600 D125 0.00535 D126 0.00077 D127 0.01036 D128 0.00971 D129 0.00513 D130 0.00981 D131 0.00915 D132 0.00458 D133 0.00224 D134 -0.00297 D135 -0.00187 D136 0.00525 D137 0.00004 D138 0.00114 D139 0.00296 D140 -0.00225 D141 -0.00115 D142 0.00382 D143 0.00059 D144 0.00385 D145 0.02406 D146 0.02732 D147 0.02444 D148 0.03054 D149 0.03380 D150 0.03092 D151 0.03211 D152 0.03537 D153 0.03249 D154 -0.02230 D155 -0.03064 D156 -0.02460 D157 -0.01173 D158 -0.02007 D159 -0.01403 D160 -0.01772 D161 -0.02607 D162 -0.02003 D163 0.02679 D164 0.03675 D165 0.03517 D166 0.01075 D167 0.00614 D168 0.01300 D169 0.00791 D170 0.00331 D171 0.01017 D172 0.00953 D173 0.00492 D174 0.01178 D175 -0.02345 D176 -0.01825 D177 -0.01795 D178 0.00315 D179 0.00881 D180 0.00713 D181 0.07804 D182 0.07900 D183 0.08020 D184 -0.01088 D185 -0.01469 D186 -0.01269 D187 -0.01187 D188 -0.01613 D189 -0.01582 D190 -0.01722 D191 -0.02148 D192 -0.02117 D193 -0.01312 D194 -0.01737 D195 -0.01707 D196 -0.03512 D197 -0.02894 D198 -0.03896 D199 -0.02953 D200 -0.02336 D201 -0.03338 D202 -0.03102 D203 -0.02485 D204 -0.03487 D205 -0.01339 D206 -0.02532 D207 -0.02240 D208 -0.01789 D209 -0.01795 D210 -0.01348 D211 -0.02563 D212 -0.02569 D213 -0.02121 D214 -0.02354 D215 -0.02360 D216 -0.01913 D217 -0.00866 D218 -0.00516 D219 -0.00180 D220 -0.00381 D221 -0.00031 D222 0.00305 D223 -0.00782 D224 -0.00432 D225 -0.00096 D226 -0.00503 D227 -0.00217 D228 -0.00499 D229 -0.00473 D230 -0.00187 D231 -0.00469 D232 -0.00779 D233 -0.00493 D234 -0.00776 D235 0.05274 D236 0.04953 D237 0.04969 D238 -0.03600 D239 -0.02879 D240 -0.02396 D241 0.01192 D242 0.02328 D243 0.01612 D244 0.06353 D245 0.06478 D246 0.04673 D247 0.03674 D248 0.03799 D249 0.01994 D250 0.07013 D251 0.07138 D252 0.05333 D253 0.49339 D254 0.51117 D255 0.48831 D256 -0.09362 D257 -0.09022 D258 -0.09476 D259 -0.06027 D260 -0.06644 D261 -0.06089 D262 -0.01022 D263 -0.01939 D264 -0.00674 Cosine: 0.954 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.88354 -0.88354 Cosine: 0.954 > 0.500 Length: 1.314 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.08374942 RMS(Int)= 0.02093984 Iteration 2 RMS(Cart)= 0.01478390 RMS(Int)= 0.00586340 Iteration 3 RMS(Cart)= 0.00573081 RMS(Int)= 0.00026728 Iteration 4 RMS(Cart)= 0.00022759 RMS(Int)= 0.00014249 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00014249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92969 0.00260 -0.00072 -0.00565 -0.00641 2.92329 R2 2.71431 -0.00095 0.00064 -0.00205 -0.00141 2.71290 R3 2.93840 0.00024 0.00069 -0.00418 -0.00350 2.93490 R4 2.08169 0.00029 -0.00040 -0.00160 -0.00200 2.07969 R5 2.71353 0.00170 0.00011 0.00068 0.00078 2.71432 R6 2.89404 0.00271 0.00050 0.00184 0.00234 2.89638 R7 2.05979 0.00051 -0.00036 -0.00057 -0.00093 2.05886 R8 2.63965 -0.00053 0.00072 -0.00789 -0.00716 2.63249 R9 2.89035 -0.00134 0.00092 -0.00191 -0.00098 2.88937 R10 2.70555 -0.00034 0.00026 -0.00015 0.00011 2.70565 R11 2.05937 0.00055 -0.00016 0.00078 0.00062 2.06000 R12 2.64900 0.00196 -0.00168 -0.00205 -0.00373 2.64527 R13 2.68437 0.00119 -0.00004 0.00316 0.00312 2.68749 R14 2.07072 0.00010 -0.00010 -0.00131 -0.00141 2.06930 R15 2.07543 0.00016 -0.00017 0.00027 0.00011 2.07554 R16 2.69891 0.00118 -0.00039 -0.00215 -0.00252 2.69639 R17 2.94233 0.00070 0.00057 0.00530 0.00588 2.94820 R18 2.08534 -0.00042 0.00014 -0.00051 -0.00037 2.08497 R19 2.89241 -0.00314 -0.00001 -0.00479 -0.00476 2.88766 R20 2.68082 -0.00085 0.00079 0.00013 0.00092 2.68174 R21 2.08820 0.00026 -0.00041 -0.00008 -0.00049 2.08771 R22 1.83469 -0.00006 -0.00010 -0.00084 -0.00093 1.83375 R23 2.66999 0.00052 0.00136 0.00445 0.00581 2.67580 R24 2.06798 -0.00060 0.00011 -0.00078 -0.00067 2.06731 R25 2.63407 0.00394 -0.00182 -0.00379 -0.00560 2.62847 R26 2.71160 0.00150 -0.00166 -0.01114 -0.01279 2.69880 R27 2.88860 0.00004 -0.00088 -0.00287 -0.00377 2.88483 R28 2.69182 -0.00059 0.00035 -0.00143 -0.00108 2.69074 R29 2.07072 0.00065 -0.00014 0.00256 0.00242 2.07314 R30 1.83395 -0.00017 -0.00000 -0.00074 -0.00074 1.83321 R31 2.70583 0.00075 0.00028 0.00241 0.00269 2.70852 R32 2.68503 -0.00115 0.00067 -0.00154 -0.00086 2.68418 R33 2.90521 0.00041 0.00059 0.00220 0.00279 2.90800 R34 2.07330 -0.00030 0.00046 0.00072 0.00118 2.07448 R35 2.91264 -0.00082 0.00050 0.00071 0.00119 2.91383 R36 2.88550 -0.00193 -0.00005 -0.00633 -0.00638 2.87912 R37 2.07020 0.00057 -0.00036 0.00085 0.00049 2.07069 R38 2.87753 0.00023 -0.00090 -0.00382 -0.00472 2.87281 R39 2.68030 0.00018 0.00008 0.00055 0.00063 2.68093 R40 2.08250 -0.00033 0.00009 -0.00004 0.00005 2.08256 R41 1.83560 -0.00016 0.00009 -0.00007 0.00001 1.83561 R42 2.90633 0.00008 -0.00044 -0.00047 -0.00062 2.90571 R43 2.90234 0.00195 -0.00098 -0.00095 -0.00191 2.90043 R44 2.07144 0.00012 -0.00004 -0.00052 -0.00056 2.07088 R45 2.72519 0.00070 0.00043 0.00176 0.00220 2.72738 R46 2.88002 -0.00114 -0.00050 0.00063 0.00012 2.88014 R47 2.66983 -0.00023 -0.00015 -0.00200 -0.00215 2.66769 R48 2.08524 -0.00012 0.00015 0.00084 0.00099 2.08623 R49 2.70489 -0.00018 0.00031 0.00006 0.00037 2.70526 R50 2.08147 -0.00021 0.00035 0.00155 0.00190 2.08336 R51 2.68818 -0.00109 -0.00017 -0.00268 -0.00285 2.68533 R52 2.07556 0.00033 0.00002 0.00120 0.00123 2.07678 R53 2.08460 -0.00049 0.00040 0.00092 0.00132 2.08592 R54 1.83831 -0.00014 0.00005 -0.00059 -0.00054 1.83778 R55 2.72665 -0.00044 0.00021 0.00019 0.00044 2.72709 R56 2.87191 -0.00160 -0.00064 -0.00093 -0.00158 2.87033 R57 2.07698 0.00009 0.00024 0.00081 0.00105 2.07802 R58 2.90203 0.00034 0.00178 0.00375 0.00545 2.90748 R59 2.69895 -0.00044 -0.00003 0.00058 0.00055 2.69950 R60 2.06845 0.00017 0.00022 0.00051 0.00073 2.06918 R61 2.91949 0.00111 -0.00103 -0.00086 -0.00188 2.91760 R62 2.86384 -0.00050 -0.00024 -0.00574 -0.00598 2.85786 R63 2.07390 -0.00042 0.00001 -0.00004 -0.00003 2.07387 R64 2.89252 0.00001 0.00070 0.00441 0.00510 2.89761 R65 2.72901 0.00106 -0.00119 -0.00239 -0.00358 2.72544 R66 2.06791 -0.00042 0.00009 -0.00033 -0.00024 2.06767 R67 1.83705 -0.00001 0.00002 -0.00075 -0.00073 1.83632 R68 1.83010 -0.00014 0.00005 -0.00044 -0.00039 1.82971 R69 1.84309 0.00065 -0.00158 -0.00213 -0.00371 1.83938 R70 2.64622 -0.00100 -0.00165 -0.00761 -0.00928 2.63694 R71 2.68252 -0.00232 0.00107 -0.00123 -0.00016 2.68236 R72 2.07865 0.00050 -0.00052 0.00031 -0.00021 2.07844 R73 2.07776 -0.00004 0.00021 0.00057 0.00078 2.07853 R74 2.90376 0.00028 -0.00099 -0.00694 -0.00819 2.89557 R75 2.68141 -0.00292 0.00082 0.00779 0.00860 2.69002 R76 2.08633 -0.00085 -0.00109 -0.00145 -0.00254 2.08379 R77 1.83627 -0.00022 0.00012 0.00001 0.00013 1.83640 R78 2.67385 -0.00212 0.00064 -0.00187 -0.00123 2.67262 R79 2.08300 0.00052 0.00022 0.00132 0.00154 2.08454 R80 2.71640 -0.00288 0.00248 0.00426 0.00674 2.72314 R81 2.07566 0.00043 -0.00042 0.00011 -0.00030 2.07535 R82 2.07154 0.00010 -0.00017 -0.00068 -0.00085 2.07069 R83 1.83902 -0.00117 0.00023 -0.00188 -0.00164 1.83738 R84 2.68192 0.00066 0.00315 0.00687 0.01001 2.69193 R85 2.07766 -0.00047 -0.00084 -0.00238 -0.00323 2.07444 R86 1.85187 -0.00090 0.00067 0.00225 0.00292 1.85479 R87 1.82978 0.00195 -0.00032 -0.00537 -0.00569 1.82408 R88 1.85470 -0.00039 0.00023 -0.00146 -0.00123 1.85347 R89 1.83151 -0.00046 0.00021 -0.00117 -0.00096 1.83055 R90 1.83586 -0.00042 -0.00002 -0.00055 -0.00057 1.83528 A1 1.81653 0.00568 0.00077 0.00429 0.00504 1.82156 A2 2.01300 -0.00026 -0.00064 -0.00476 -0.00555 2.00745 A3 1.91448 0.00068 0.00081 0.00812 0.00892 1.92340 A4 1.94034 -0.00601 -0.00095 -0.01421 -0.01515 1.92519 A5 1.90046 0.00153 -0.00026 0.00190 0.00160 1.90205 A6 1.87685 -0.00134 0.00029 0.00495 0.00530 1.88215 A7 2.00676 -0.00191 0.00116 0.00092 0.00196 2.00872 A8 1.99124 0.00650 0.00302 0.01475 0.01780 2.00904 A9 1.88573 -0.00166 -0.00018 -0.00630 -0.00651 1.87921 A10 1.77006 -0.00609 -0.00161 -0.00522 -0.00685 1.76321 A11 1.89611 0.00164 -0.00241 -0.00637 -0.00875 1.88736 A12 1.90964 0.00151 -0.00027 0.00186 0.00154 1.91118 A13 2.06940 -0.00983 -0.00114 -0.01898 -0.02012 2.04928 A14 1.98688 0.00022 0.00114 -0.00385 -0.00280 1.98409 A15 1.92523 -0.00104 -0.00004 0.00101 0.00098 1.92621 A16 1.87554 0.00078 -0.00106 -0.00328 -0.00432 1.87122 A17 1.94653 -0.00062 -0.00008 0.00801 0.00799 1.95452 A18 1.87837 0.00084 0.00014 0.00055 0.00067 1.87904 A19 1.84350 -0.00009 -0.00025 -0.00288 -0.00314 1.84036 A20 2.03299 0.00228 -0.00105 -0.00797 -0.00912 2.02387 A21 1.98105 0.01852 0.00796 0.02161 0.02960 2.01065 A22 1.88155 -0.00368 -0.00080 -0.00556 -0.00637 1.87518 A23 1.89532 -0.00618 -0.00197 -0.00978 -0.01175 1.88358 A24 1.92895 -0.00537 -0.00245 -0.00857 -0.01104 1.91790 A25 1.88680 -0.00548 -0.00273 -0.00313 -0.00581 1.88099 A26 1.88798 0.00160 -0.00028 0.00489 0.00452 1.89250 A27 1.81956 0.00501 -0.00111 -0.00498 -0.00611 1.81345 A28 1.97669 -0.00428 -0.00065 -0.00082 -0.00147 1.97522 A29 1.92167 0.00040 0.00011 -0.00224 -0.00212 1.91955 A30 1.93448 -0.00138 -0.00089 -0.00385 -0.00479 1.92969 A31 1.92039 0.00072 0.00122 0.00797 0.00921 1.92960 A32 1.89050 -0.00027 0.00130 0.00392 0.00521 1.89571 A33 1.91301 0.00136 0.00210 0.00266 0.00466 1.91767 A34 1.91109 0.00029 0.00348 0.00735 0.01086 1.92195 A35 1.90816 -0.00130 -0.00084 -0.00080 -0.00159 1.90656 A36 1.97603 -0.00139 -0.00098 -0.00266 -0.00372 1.97231 A37 1.84538 0.00037 -0.00045 -0.00160 -0.00205 1.84333 A38 1.90847 0.00063 -0.00349 -0.00535 -0.00887 1.89960 A39 1.88532 -0.00018 0.00032 -0.00043 -0.00011 1.88521 A40 1.91196 -0.00113 0.00176 0.00320 0.00494 1.91689 A41 1.98797 0.00448 -0.00112 0.00156 0.00046 1.98842 A42 1.83107 0.00045 0.00048 0.00387 0.00436 1.83543 A43 1.87382 -0.00302 0.00053 -0.00665 -0.00615 1.86767 A44 1.93862 -0.00001 -0.00058 -0.00118 -0.00176 1.93686 A45 1.92140 -0.00068 -0.00109 -0.00056 -0.00167 1.91973 A46 2.04676 -0.01483 0.00209 -0.01965 -0.01756 2.02920 A47 2.01572 -0.00042 0.00116 0.00640 0.00753 2.02324 A48 1.92609 0.00096 0.00062 0.00427 0.00482 1.93091 A49 1.91824 -0.00038 -0.00056 0.00408 0.00355 1.92180 A50 1.87484 -0.00011 0.00049 -0.00121 -0.00071 1.87413 A51 1.92847 0.00058 -0.00174 -0.00963 -0.01133 1.91714 A52 1.88906 -0.00108 0.00118 0.00241 0.00359 1.89265 A53 1.92623 0.00001 0.00011 0.00033 0.00042 1.92665 A54 1.88788 -0.00075 0.00029 -0.00038 -0.00009 1.88779 A55 2.02879 0.00371 -0.00318 -0.00527 -0.00846 2.02034 A56 1.98374 0.00149 0.00381 0.00915 0.01295 1.99670 A57 1.87983 0.00325 -0.00168 0.00214 0.00042 1.88025 A58 1.93675 -0.00276 0.00027 0.00080 0.00109 1.93784 A59 1.91873 -0.00138 0.00001 0.00012 0.00009 1.91882 A60 1.81824 0.00117 -0.00256 -0.00916 -0.01173 1.80651 A61 1.92670 -0.00205 0.00017 -0.00355 -0.00340 1.92330 A62 1.96070 0.00061 -0.00079 -0.00056 -0.00140 1.95929 A63 1.94833 -0.00288 0.00391 -0.00216 0.00173 1.95006 A64 1.83729 0.00118 -0.00152 -0.00041 -0.00193 1.83536 A65 1.97689 0.00310 -0.00422 -0.00462 -0.00879 1.96809 A66 1.85514 -0.00145 0.00138 0.00412 0.00552 1.86066 A67 1.87515 -0.00069 0.00140 0.00466 0.00606 1.88122 A68 1.92786 -0.00032 -0.00029 -0.00064 -0.00099 1.92687 A69 1.89217 -0.00011 -0.00015 -0.00221 -0.00233 1.88984 A70 1.87841 0.00029 -0.00012 0.00047 0.00034 1.87875 A71 1.95115 0.00010 -0.00071 -0.00007 -0.00078 1.95037 A72 1.88024 0.00023 0.00091 0.00211 0.00303 1.88328 A73 1.93289 -0.00018 0.00040 0.00039 0.00078 1.93366 A74 1.84622 -0.00018 -0.00020 -0.00108 -0.00128 1.84494 A75 1.88822 -0.00087 0.00532 0.01758 0.02304 1.91126 A76 1.91042 0.00112 -0.00265 -0.00793 -0.01023 1.90019 A77 1.91926 0.00013 -0.00038 -0.00316 -0.00369 1.91558 A78 1.90275 -0.00115 -0.00314 -0.01254 -0.01610 1.88665 A79 1.89548 0.00088 -0.00045 -0.00028 -0.00068 1.89480 A80 1.94666 -0.00016 0.00145 0.00672 0.00820 1.95485 A81 2.02649 -0.00026 0.00393 0.00208 0.00601 2.03250 A82 1.88605 0.00241 -0.00093 0.00442 0.00347 1.88951 A83 1.91905 -0.00120 0.00013 -0.00202 -0.00188 1.91717 A84 1.87030 -0.00040 0.00082 0.00094 0.00177 1.87208 A85 1.95636 -0.00022 -0.00056 -0.00344 -0.00399 1.95237 A86 1.89636 -0.00073 -0.00019 -0.00053 -0.00072 1.89564 A87 1.93306 0.00019 0.00074 0.00091 0.00165 1.93471 A88 1.88420 -0.00058 0.00112 0.00246 0.00352 1.88771 A89 1.94185 -0.00028 0.00094 0.00370 0.00467 1.94652 A90 1.94881 0.00045 -0.00143 -0.00540 -0.00683 1.94199 A91 1.86358 0.00049 -0.00034 0.00070 0.00034 1.86392 A92 1.90847 0.00007 -0.00024 -0.00131 -0.00153 1.90694 A93 1.91448 -0.00016 0.00001 0.00009 0.00009 1.91457 A94 1.89469 -0.00594 0.00016 -0.01517 -0.01500 1.87969 A95 1.91499 0.00087 -0.00031 -0.00113 -0.00145 1.91354 A96 1.91382 0.00174 -0.00018 0.00311 0.00298 1.91679 A97 1.94977 0.00260 -0.00011 0.00503 0.00486 1.95463 A98 1.91097 0.00122 0.00128 0.01315 0.01444 1.92541 A99 1.87951 -0.00037 -0.00084 -0.00468 -0.00555 1.87396 A100 1.84098 0.00042 -0.00066 -0.00136 -0.00202 1.83896 A101 1.89557 0.00069 -0.00291 -0.01023 -0.01363 1.88194 A102 2.00352 0.00097 0.00162 0.01253 0.01435 2.01787 A103 1.89247 -0.00045 0.00045 -0.00138 -0.00084 1.89163 A104 1.88260 -0.00153 0.00151 -0.00325 -0.00138 1.88121 A105 1.91116 0.00002 0.00110 0.00638 0.00751 1.91867 A106 1.87730 0.00027 -0.00172 -0.00382 -0.00565 1.87165 A107 1.93845 0.00019 0.00266 0.01270 0.01461 1.95306 A108 1.95709 0.00141 -0.00072 -0.00059 -0.00099 1.95610 A109 1.88596 -0.00041 -0.00176 -0.00567 -0.00734 1.87862 A110 1.95540 -0.00126 0.00066 -0.00170 -0.00076 1.95463 A111 1.89021 0.00024 -0.00091 -0.00596 -0.00671 1.88350 A112 1.83109 -0.00022 -0.00024 -0.00012 -0.00051 1.83057 A113 1.90908 0.00022 0.00026 -0.00606 -0.00585 1.90323 A114 1.87054 -0.00046 -0.00103 -0.00924 -0.01031 1.86023 A115 1.92723 0.00045 0.00038 0.00437 0.00476 1.93198 A116 1.92974 -0.00095 -0.00202 0.00097 -0.00112 1.92863 A117 1.91470 0.00032 0.00165 0.00818 0.00983 1.92453 A118 1.91222 0.00040 0.00069 0.00142 0.00210 1.91432 A119 1.90859 -0.00158 -0.00055 0.00032 -0.00024 1.90835 A120 1.92597 -0.00056 0.00093 0.00465 0.00558 1.93155 A121 1.89372 0.00044 -0.00033 -0.00035 -0.00068 1.89304 A122 1.96706 0.00176 -0.00124 -0.00430 -0.00553 1.96153 A123 1.90713 0.00077 -0.00010 -0.00025 -0.00034 1.90679 A124 1.85951 -0.00081 0.00135 -0.00001 0.00133 1.86083 A125 1.84112 -0.00025 -0.00037 -0.00356 -0.00392 1.83720 A126 1.89983 0.00035 -0.00015 0.00131 0.00115 1.90098 A127 1.94889 0.00388 0.00082 0.00629 0.00711 1.95600 A128 2.01901 0.00024 0.00271 0.01342 0.01511 2.03411 A129 1.92147 -0.00201 0.00200 0.00569 0.00769 1.92915 A130 1.88395 -0.00067 0.00211 0.00287 0.00498 1.88894 A131 1.88451 0.00106 -0.00138 -0.00057 -0.00194 1.88258 A132 1.93988 0.00092 -0.00108 -0.00412 -0.00524 1.93464 A133 1.95323 0.00080 -0.00119 -0.00327 -0.00446 1.94877 A134 1.87836 -0.00011 -0.00039 -0.00045 -0.00085 1.87751 A135 1.93953 -0.00059 0.00213 0.00923 0.01002 1.94955 A136 1.92178 0.00213 0.00668 0.00914 0.01622 1.93799 A137 1.89266 -0.00015 0.00098 0.00205 0.00350 1.89615 A138 1.96426 -0.00174 -0.00355 -0.00275 -0.00599 1.95827 A139 1.84081 0.00125 -0.00053 -0.01183 -0.01229 1.82853 A140 1.90155 -0.00094 -0.00605 -0.00696 -0.01341 1.88814 A141 1.88865 -0.00033 0.00050 0.00335 0.00385 1.89251 A142 1.88445 -0.00003 0.00178 0.00417 0.00596 1.89040 A143 1.98689 0.00016 -0.00152 0.00455 0.00304 1.98993 A144 1.87427 -0.00072 0.00002 -0.00417 -0.00414 1.87013 A145 1.97220 0.00064 -0.00023 -0.00422 -0.00446 1.96774 A146 1.88838 0.00025 -0.00188 -0.00313 -0.00501 1.88337 A147 1.85288 -0.00037 0.00173 0.00223 0.00395 1.85683 A148 1.91622 -0.00172 0.00170 -0.00311 -0.00142 1.91480 A149 1.90326 -0.00001 0.00079 0.00687 0.00765 1.91091 A150 1.89062 0.00010 0.00028 -0.00018 0.00008 1.89070 A151 1.92900 0.00046 -0.00043 0.00192 0.00147 1.93047 A152 1.91723 0.00122 -0.00262 -0.00556 -0.00818 1.90905 A153 1.90702 -0.00006 0.00031 0.00012 0.00042 1.90744 A154 1.87029 0.00180 -0.00181 -0.00519 -0.00700 1.86329 A155 1.96635 0.00074 0.00441 0.01637 0.01969 1.98604 A156 1.98043 -0.00000 0.00060 0.01223 0.01337 1.99380 A157 1.82319 -0.00033 0.00172 -0.00109 0.00087 1.82406 A158 1.86214 -0.00122 -0.00434 -0.01184 -0.01627 1.84587 A159 1.91563 0.00033 0.00004 -0.00315 -0.00288 1.91275 A160 1.91616 0.00057 -0.00237 -0.01323 -0.01589 1.90027 A161 1.86000 -0.00012 -0.00531 -0.01783 -0.02314 1.83685 A162 1.88892 -0.00468 -0.00189 0.02124 0.01935 1.90827 A163 1.90262 -0.00006 -0.00160 -0.00506 -0.00666 1.89596 A164 1.87994 0.00177 -0.00313 -0.00469 -0.00782 1.87212 A165 1.86582 0.00087 0.00043 -0.00389 -0.00347 1.86235 D1 -2.60530 0.00442 -0.00071 -0.01500 -0.01567 -2.62097 D2 1.64313 0.00905 -0.00167 -0.01974 -0.02142 1.62171 D3 -0.48462 0.00403 -0.00318 -0.02729 -0.03045 -0.51507 D4 -0.47501 0.00079 -0.00173 -0.03258 -0.03431 -0.50932 D5 -2.50977 0.00541 -0.00268 -0.03733 -0.04005 -2.54982 D6 1.64567 0.00039 -0.00419 -0.04488 -0.04909 1.59658 D7 1.64677 -0.00063 -0.00118 -0.02316 -0.02436 1.62241 D8 -0.38799 0.00399 -0.00214 -0.02790 -0.03011 -0.41809 D9 -2.51574 -0.00103 -0.00364 -0.03546 -0.03914 -2.55487 D10 -2.91874 -0.00462 0.00556 -0.00385 0.00167 -2.91707 D11 1.18681 -0.00452 0.00638 0.00734 0.01379 1.20060 D12 -0.87784 -0.00024 0.00676 0.00856 0.01530 -0.86254 D13 0.52872 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-0.01354 -0.06630 -0.07988 2.78516 D247 3.00596 0.00072 -0.01055 -0.05580 -0.06647 2.93949 D248 0.82157 0.00111 -0.01113 -0.07359 -0.08465 0.73692 D249 -1.25358 0.00096 -0.00578 -0.04930 -0.05525 -1.30883 D250 -1.20607 -0.00058 -0.02024 -0.07311 -0.09320 -1.29927 D251 2.89273 -0.00019 -0.02082 -0.09091 -0.11138 2.78134 D252 0.81757 -0.00034 -0.01547 -0.06661 -0.08198 0.73559 D253 1.99788 -0.00268 -0.14227 -0.32545 -0.46819 1.52969 D254 -0.17647 -0.00225 -0.14751 -0.34241 -0.48935 -0.66582 D255 -2.21169 -0.00216 -0.14072 -0.32175 -0.46257 -2.67426 D256 1.64215 0.00037 0.02717 0.07910 0.10626 1.74841 D257 -0.51581 -0.00023 0.02616 0.07321 0.09937 -0.41644 D258 -2.58295 -0.00067 0.02748 0.07798 0.10547 -2.47748 D259 -2.94696 0.00021 0.01722 0.02124 0.03847 -2.90849 D260 -0.84670 -0.00061 0.01903 0.02899 0.04802 -0.79868 D261 1.25890 0.00039 0.01743 0.02677 0.04419 1.30310 D262 0.98191 0.00034 0.00279 -0.01036 -0.00710 0.97481 D263 -3.12548 0.00039 0.00564 0.00997 0.01493 -3.11055 D264 -1.05067 0.00038 0.00183 -0.00777 -0.00574 -1.05641 Item Value Threshold Converged? Maximum Force 0.018518 0.002500 NO RMS Force 0.001975 0.001667 NO Maximum Displacement 0.561647 0.010000 NO RMS Displacement 0.090237 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107118 0.735976 1.567761 2 6 0 -0.654284 -0.609811 1.521560 3 8 0 0.820707 0.784468 0.323013 4 6 0 -0.790748 1.993599 1.723619 5 8 0 -1.895348 -0.632607 2.244300 6 6 0 0.078972 -1.794222 2.160837 7 6 0 1.813232 1.752867 0.189977 8 6 0 -2.066563 1.741449 2.527685 9 8 0 -0.030913 3.085803 2.252489 10 6 0 -2.743919 0.461670 2.039434 11 8 0 1.436527 -1.950105 1.766776 12 8 0 2.798929 1.123503 -0.627493 13 6 0 1.303394 3.066495 -0.479670 14 8 0 -2.915505 2.876900 2.464990 15 8 0 -3.095072 0.670200 0.683638 16 6 0 1.779566 -3.179244 1.213411 17 6 0 4.000232 1.865914 -0.840316 18 6 0 2.399800 3.693979 -1.336770 19 8 0 0.158802 2.794781 -1.281859 20 6 0 -4.003485 -0.285346 0.121467 21 8 0 1.431610 -3.323861 -0.156101 22 6 0 3.296470 -3.366660 1.392103 23 6 0 3.769518 3.387961 -0.752547 24 6 0 5.127252 1.387262 0.066308 25 8 0 2.160788 5.090319 -1.412817 26 6 0 -3.725157 -0.434784 -1.383368 27 6 0 -5.437918 0.233422 0.291806 28 6 0 2.082688 -2.429254 -1.082817 29 6 0 4.010654 -2.359521 0.498509 30 8 0 3.642906 -3.202404 2.750720 31 8 0 4.724615 4.110148 -1.537151 32 8 0 5.550144 0.115148 -0.405049 33 8 0 -4.666285 -1.391564 -1.913864 34 6 0 -2.328336 -0.906127 -1.749194 35 6 0 -6.464049 -0.677228 -0.404591 36 8 0 -5.767597 0.460015 1.663164 37 6 0 3.611919 -2.603954 -0.961775 38 6 0 1.612394 -2.822685 -2.465255 39 8 0 5.437705 -2.425275 0.696642 40 6 0 -6.017273 -1.054912 -1.820783 41 8 0 -2.004294 -2.095861 -1.046090 42 8 0 -7.761327 -0.091447 -0.388122 43 8 0 4.355045 -1.815494 -1.870790 44 8 0 0.268369 -2.347144 -2.675019 45 8 0 -6.407339 0.033605 -2.652771 46 1 0 0.831838 0.734388 2.395971 47 1 0 -0.866124 -0.834239 0.476680 48 1 0 -1.087259 2.304452 0.721732 49 1 0 -0.485967 -2.700106 1.917315 50 1 0 0.059908 -1.655395 3.250189 51 1 0 2.232231 2.001778 1.179826 52 1 0 -1.800334 1.552917 3.583189 53 1 0 -0.040187 3.016975 3.220380 54 1 0 -3.639566 0.243433 2.628473 55 1 0 1.048472 3.767032 0.325189 56 1 0 -3.811548 2.573065 2.250813 57 1 0 1.236227 -3.997434 1.703755 58 1 0 4.289593 1.652173 -1.875344 59 1 0 2.347198 3.233096 -2.336427 60 1 0 -0.160869 3.660261 -1.585668 61 1 0 -3.859639 -1.259996 0.601348 62 1 0 3.544084 -4.384553 1.043732 63 1 0 3.805825 3.738342 0.292131 64 1 0 4.772201 1.343917 1.105456 65 1 0 5.964574 2.105776 0.033857 66 1 0 2.947669 5.463226 -1.845867 67 1 0 -3.874866 0.543575 -1.862551 68 1 0 -5.491300 1.221388 -0.177253 69 1 0 1.801693 -1.388121 -0.879170 70 1 0 3.699809 -1.352823 0.793683 71 1 0 4.612723 -3.142378 2.761983 72 1 0 5.518834 4.260988 -1.004277 73 1 0 5.829748 -0.469534 0.321168 74 1 0 -2.294905 -1.072274 -2.835920 75 1 0 -1.625816 -0.092603 -1.515851 76 1 0 -6.512035 -1.634975 0.139790 77 1 0 -5.978632 -0.395088 2.073795 78 1 0 3.839335 -3.655822 -1.203986 79 1 0 1.656746 -3.914984 -2.570261 80 1 0 2.280446 -2.360915 -3.200900 81 1 0 5.798223 -2.954632 -0.034914 82 1 0 -6.548962 -1.958643 -2.145781 83 1 0 -1.143129 -2.387648 -1.415718 84 1 0 -7.864032 0.479454 -1.159652 85 1 0 4.688369 -1.023122 -1.398517 86 1 0 -0.073412 -2.790635 -3.465493 87 1 0 -6.155750 -0.204413 -3.560107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0994371 0.0475930 0.0409392 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6948.8824849169 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32065110 A.U. after 12 cycles Convg = 0.4196D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014568230 RMS 0.002610629 Step number 46 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.20D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- -54.96764 0.00000 0.00245 0.00276 0.00310 Eigenvalues --- 0.00343 0.00451 0.00469 0.00512 0.00544 Eigenvalues --- 0.00675 0.00701 0.00751 0.00899 0.00951 Eigenvalues --- 0.01073 0.01149 0.01198 0.01295 0.01300 Eigenvalues --- 0.01311 0.01326 0.01329 0.01340 0.01355 Eigenvalues --- 0.01397 0.01402 0.01467 0.01614 0.01661 Eigenvalues --- 0.01970 0.02266 0.02394 0.02595 0.02742 Eigenvalues --- 0.02874 0.02985 0.03054 0.03088 0.03267 Eigenvalues --- 0.03365 0.03548 0.03978 0.04076 0.04190 Eigenvalues --- 0.04313 0.04391 0.04455 0.04552 0.04587 Eigenvalues --- 0.04633 0.04640 0.04733 0.04807 0.04842 Eigenvalues --- 0.04915 0.04945 0.04985 0.05049 0.05099 Eigenvalues --- 0.05159 0.05192 0.05224 0.05256 0.05392 Eigenvalues --- 0.05527 0.05571 0.05678 0.05775 0.05817 Eigenvalues --- 0.05892 0.05945 0.05974 0.06049 0.06092 Eigenvalues --- 0.06189 0.06344 0.06350 0.06426 0.06471 Eigenvalues --- 0.06551 0.06646 0.06707 0.06734 0.06808 Eigenvalues --- 0.06890 0.06933 0.07000 0.07035 0.07222 Eigenvalues --- 0.07265 0.07331 0.07494 0.07811 0.08012 Eigenvalues --- 0.08103 0.08402 0.08684 0.08954 0.09038 Eigenvalues --- 0.09270 0.09589 0.10177 0.10368 0.10809 Eigenvalues --- 0.10956 0.11178 0.11236 0.11355 0.11547 Eigenvalues --- 0.11704 0.11758 0.12624 0.13360 0.13624 Eigenvalues --- 0.13736 0.13980 0.14369 0.14648 0.15217 Eigenvalues --- 0.15494 0.15739 0.15825 0.15938 0.15996 Eigenvalues --- 0.16000 0.16003 0.16014 0.16038 0.16053 Eigenvalues --- 0.16104 0.16169 0.16245 0.16416 0.16683 Eigenvalues --- 0.16742 0.17087 0.17136 0.17396 0.17665 Eigenvalues --- 0.18048 0.18475 0.18607 0.18862 0.18914 Eigenvalues --- 0.19272 0.19535 0.19772 0.19910 0.20313 Eigenvalues --- 0.20804 0.21221 0.21808 0.21915 0.22654 Eigenvalues --- 0.23205 0.23586 0.24624 0.25263 0.25504 Eigenvalues --- 0.25866 0.26178 0.26227 0.26585 0.26807 Eigenvalues --- 0.26913 0.27008 0.27062 0.27205 0.27408 Eigenvalues --- 0.27541 0.27637 0.28037 0.28294 0.28460 Eigenvalues --- 0.28665 0.30522 0.31697 0.32412 0.34004 Eigenvalues --- 0.34161 0.34202 0.34243 0.34280 0.34289 Eigenvalues --- 0.34291 0.34308 0.34322 0.34340 0.34372 Eigenvalues --- 0.34387 0.34394 0.34415 0.34429 0.34471 Eigenvalues --- 0.34509 0.34537 0.34567 0.34588 0.34595 Eigenvalues --- 0.34614 0.34642 0.34725 0.34764 0.34803 Eigenvalues --- 0.34887 0.35479 0.36108 0.36929 0.37547 Eigenvalues --- 0.37899 0.37934 0.38187 0.38679 0.38787 Eigenvalues --- 0.38890 0.38931 0.39274 0.40152 0.40793 Eigenvalues --- 0.41017 0.41168 0.41231 0.41397 0.41407 Eigenvalues --- 0.41473 0.41597 0.41691 0.41873 0.41931 Eigenvalues --- 0.42306 0.42532 0.43908 0.45537 0.47289 Eigenvalues --- 0.49899 0.51027 0.51080 0.51181 0.51239 Eigenvalues --- 0.51275 0.51340 0.51359 0.51388 0.51403 Eigenvalues --- 0.51438 0.51472 0.51554 0.52190 0.54786 Eigenvalues --- 0.76165 0.86509 2.27637 7.06671 16.94098 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 54.967637 Eigenvector: 1 R1 -0.04350 R2 0.02919 R3 -0.01499 R4 -0.01570 R5 -0.01414 R6 -0.04324 R7 -0.01397 R8 0.00892 R9 0.02658 R10 0.01135 R11 -0.01771 R12 -0.06283 R13 0.00782 R14 -0.00575 R15 -0.00381 R16 -0.03816 R17 -0.00930 R18 0.01478 R19 0.07146 R20 0.02931 R21 -0.00836 R22 -0.00233 R23 -0.02974 R24 0.02010 R25 -0.10807 R26 -0.04338 R27 -0.03362 R28 0.01035 R29 -0.01293 R30 0.00282 R31 -0.02284 R32 0.06708 R33 -0.01139 R34 0.01030 R35 0.01912 R36 0.02127 R37 -0.01738 R38 -0.03450 R39 -0.00531 R40 0.01128 R41 0.00442 R42 -0.02928 R43 -0.07271 R44 -0.00733 R45 0.03071 R46 -0.02015 R47 -0.00259 R48 0.00605 R49 0.00630 R50 0.01200 R51 -0.00804 R52 -0.00477 R53 0.02355 R54 0.00112 R55 0.01941 R56 0.02273 R57 -0.00206 R58 -0.01479 R59 0.02291 R60 -0.00676 R61 -0.02325 R62 0.01848 R63 0.01642 R64 -0.02015 R65 -0.04112 R66 0.01216 R67 -0.00477 R68 0.00299 R69 -0.01540 R70 0.01662 R71 0.06336 R72 -0.01226 R73 0.00463 R74 -0.03098 R75 0.14617 R76 0.03598 R77 0.00732 R78 0.06364 R79 -0.01702 R80 0.08337 R81 -0.01272 R82 -0.00622 R83 0.03889 R84 -0.02121 R85 0.01537 R86 0.03020 R87 -0.10542 R88 -0.00104 R89 0.00781 R90 0.01347 A1 -0.12163 A2 0.00272 A3 0.00362 A4 0.10225 A5 -0.01448 A6 0.02439 A7 0.04416 A8 -0.02142 A9 -0.00673 A10 0.05791 A11 -0.01613 A12 -0.06069 A13 0.24697 A14 -0.00031 A15 0.02118 A16 -0.02124 A17 0.01791 A18 -0.02247 A19 0.00161 A20 -0.05486 A21 -0.17341 A22 -0.00923 A23 0.11593 A24 0.06281 A25 0.02386 A26 -0.01257 A27 -0.09592 A28 0.05106 A29 0.01486 A30 0.02058 A31 -0.00964 A32 0.01509 A33 -0.02697 A34 -0.00561 A35 0.03093 A36 0.03129 A37 -0.01044 A38 -0.01847 A39 0.00408 A40 0.04307 A41 -0.16308 A42 0.00152 A43 0.12224 A44 -0.01154 A45 0.00420 A46 0.18694 A47 0.01578 A48 -0.00929 A49 0.01473 A50 -0.00429 A51 -0.03797 A52 0.03240 A53 0.00565 A54 0.02609 A55 -0.20711 A56 -0.04393 A57 -0.01093 A58 0.04404 A59 0.00297 A60 0.00147 A61 0.00844 A62 -0.01656 A63 0.12165 A64 -0.04789 A65 -0.12427 A66 0.04957 A67 0.02148 A68 0.00941 A69 0.00420 A70 -0.01075 A71 -0.00387 A72 -0.00561 A73 0.00644 A74 0.00409 A75 0.06538 A76 -0.06408 A77 -0.00378 A78 0.03064 A79 -0.04252 A80 0.01716 A81 -0.00016 A82 -0.02712 A83 0.01858 A84 0.00116 A85 -0.00358 A86 0.00455 A87 0.00569 A88 0.01916 A89 0.01466 A90 -0.01915 A91 -0.02621 A92 0.00606 A93 0.00538 A94 0.13463 A95 -0.01029 A96 -0.05599 A97 -0.05925 A98 -0.01525 A99 0.00319 A100 -0.01778 A101 -0.01778 A102 -0.06854 A103 0.02541 A104 0.05656 A105 -0.00547 A106 0.01118 A107 -0.00299 A108 -0.05169 A109 0.01356 A110 0.04269 A111 -0.01009 A112 0.00982 A113 -0.02313 A114 0.04753 A115 -0.01390 A116 -0.01902 A117 0.01254 A118 -0.00354 A119 0.04615 A120 0.01389 A121 -0.01161 A122 -0.06302 A123 -0.01961 A124 0.03410 A125 0.00552 A126 -0.01198 A127 -0.14567 A128 -0.01084 A129 0.00103 A130 0.03933 A131 -0.01619 A132 -0.00924 A133 -0.01157 A134 -0.00200 A135 0.02787 A136 -0.08860 A137 0.00512 A138 0.07440 A139 -0.05791 A140 0.04087 A141 0.01734 A142 0.00916 A143 0.03768 A144 0.00183 A145 -0.05889 A146 0.00389 A147 0.00764 A148 0.08244 A149 0.00044 A150 -0.00993 A151 -0.01966 A152 -0.05605 A153 0.00260 A154 -0.07128 A155 -0.03059 A156 0.01239 A157 0.01416 A158 0.03895 A159 -0.01085 A160 -0.02731 A161 -0.00025 A162 0.22554 A163 -0.02379 A164 -0.05298 A165 -0.04469 D1 -0.06660 D2 -0.16169 D3 -0.06357 D4 -0.02251 D5 -0.11760 D6 -0.01948 D7 0.01453 D8 -0.08055 D9 0.01756 D10 0.04682 D11 0.06174 D12 -0.01942 D13 -0.01584 D14 0.02553 D15 0.02656 D16 -0.09686 D17 -0.05548 D18 -0.05446 D19 -0.04126 D20 0.00012 D21 0.00114 D22 0.01990 D23 0.05888 D24 0.01149 D25 0.06142 D26 0.10448 D27 0.06433 D28 -0.02204 D29 0.02102 D30 -0.01913 D31 -0.00889 D32 0.03417 D33 -0.00598 D34 -0.09865 D35 -0.10762 D36 -0.04206 D37 0.05641 D38 0.03938 D39 0.04632 D40 0.01285 D41 -0.00417 D42 0.00277 D43 0.01460 D44 -0.00242 D45 0.00452 D46 -0.02013 D47 0.01034 D48 -0.00635 D49 -0.00695 D50 0.07137 D51 -0.01636 D52 0.17967 D53 0.09254 D54 0.12616 D55 0.00539 D56 -0.00912 D57 -0.03517 D58 0.08824 D59 0.04421 D60 0.05693 D61 0.01342 D62 -0.03061 D63 -0.01790 D64 0.02409 D65 -0.01994 D66 -0.00722 D67 -0.00534 D68 0.08981 D69 0.01563 D70 -0.01045 D71 0.08469 D72 0.01051 D73 -0.02233 D74 0.07282 D75 -0.00136 D76 0.00194 D77 0.01880 D78 0.02501 D79 -0.05648 D80 -0.01846 D81 0.04384 D82 -0.01763 D83 -0.05131 D84 -0.02146 D85 -0.00296 D86 -0.08464 D87 -0.02577 D88 0.00328 D89 -0.00060 D90 -0.00456 D91 0.01620 D92 0.01232 D93 0.00837 D94 0.01214 D95 0.00826 D96 0.00431 D97 0.00873 D98 -0.01823 D99 0.00139 D100 0.08694 D101 0.04968 D102 0.07241 D103 -0.05749 D104 -0.01468 D105 -0.02662 D106 0.04239 D107 0.03223 D108 0.05046 D109 -0.01774 D110 -0.02790 D111 -0.00966 D112 -0.00963 D113 -0.01979 D114 -0.00155 D115 0.01928 D116 0.03109 D117 0.02742 D118 -0.02964 D119 -0.01782 D120 -0.02149 D121 -0.01750 D122 -0.00568 D123 -0.00936 D124 -0.01121 D125 -0.01640 D126 0.01904 D127 -0.03468 D128 -0.03987 D129 -0.00443 D130 -0.03194 D131 -0.03714 D132 -0.00170 D133 -0.01814 D134 -0.00500 D135 -0.01013 D136 -0.00898 D137 0.00416 D138 -0.00096 D139 -0.00715 D140 0.00599 D141 0.00087 D142 0.00528 D143 -0.00685 D144 -0.00154 D145 0.02133 D146 0.00680 D147 0.01892 D148 -0.00100 D149 -0.01553 D150 -0.00341 D151 0.01289 D152 -0.00164 D153 0.01048 D154 0.03348 D155 0.04693 D156 0.03902 D157 -0.02627 D158 -0.01281 D159 -0.02072 D160 -0.00398 D161 0.00947 D162 0.00156 D163 -0.00239 D164 -0.01056 D165 0.00598 D166 0.00692 D167 0.04523 D168 0.00307 D169 0.00412 D170 0.04243 D171 0.00027 D172 -0.00385 D173 0.03445 D174 -0.00770 D175 0.01524 D176 -0.00869 D177 -0.00135 D178 0.00909 D179 -0.00623 D180 -0.00140 D181 -0.06500 D182 -0.02528 D183 -0.07030 D184 0.02092 D185 -0.03860 D186 0.00380 D187 -0.02644 D188 -0.01196 D189 -0.00233 D190 -0.00075 D191 0.01373 D192 0.02336 D193 -0.02998 D194 -0.01550 D195 -0.00588 D196 0.02100 D197 -0.03017 D198 -0.03059 D199 0.05861 D200 0.00744 D201 0.00702 D202 0.02952 D203 -0.02165 D204 -0.02207 D205 0.01117 D206 -0.00007 D207 0.01510 D208 0.01446 D209 0.05709 D210 0.02459 D211 -0.01851 D212 0.02412 D213 -0.00838 D214 -0.00981 D215 0.03282 D216 0.00032 D217 0.03460 D218 0.00628 D219 0.00873 D220 0.02449 D221 -0.00383 D222 -0.00138 D223 0.02543 D224 -0.00289 D225 -0.00044 D226 0.01160 D227 0.02488 D228 0.00267 D229 0.01928 D230 0.03256 D231 0.01035 D232 0.01007 D233 0.02335 D234 0.00115 D235 -0.00902 D236 -0.03408 D237 0.00444 D238 -0.02826 D239 0.00988 D240 -0.00751 D241 0.03339 D242 -0.01054 D243 0.00597 D244 0.00688 D245 -0.01778 D246 -0.00155 D247 -0.03130 D248 -0.05596 D249 -0.03973 D250 0.02065 D251 -0.00401 D252 0.01222 D253 0.07769 D254 0.05272 D255 0.05712 D256 0.02020 D257 0.02568 D258 0.04892 D259 -0.01114 D260 0.03056 D261 -0.01459 D262 -0.01222 D263 -0.01363 D264 -0.01909 Cosine: 0.775 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05371095 RMS(Int)= 0.00055244 Iteration 2 RMS(Cart)= 0.00114526 RMS(Int)= 0.00003574 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00003574 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92329 0.00621 0.00000 0.00452 0.00452 2.92780 R2 2.71290 0.00144 0.00000 0.00594 0.00594 2.71884 R3 2.93490 0.00370 0.00000 0.00730 0.00729 2.94219 R4 2.07969 0.00088 0.00000 0.00085 0.00085 2.08053 R5 2.71432 0.00133 0.00000 -0.00032 -0.00031 2.71400 R6 2.89638 0.00026 0.00000 -0.00128 -0.00128 2.89510 R7 2.05886 0.00079 0.00000 -0.00032 -0.00032 2.05854 R8 2.63249 0.00643 0.00000 0.01417 0.01417 2.64666 R9 2.88937 -0.00088 0.00000 0.00451 0.00451 2.89388 R10 2.70565 -0.00054 0.00000 0.00038 0.00038 2.70603 R11 2.06000 0.00048 0.00000 -0.00126 -0.00126 2.05873 R12 2.64527 0.00120 0.00000 -0.00267 -0.00267 2.64260 R13 2.68749 -0.00186 0.00000 -0.00237 -0.00237 2.68512 R14 2.06930 0.00026 0.00000 0.00081 0.00081 2.07011 R15 2.07554 -0.00002 0.00000 -0.00074 -0.00074 2.07480 R16 2.69639 0.00355 0.00000 0.00227 0.00230 2.69869 R17 2.94820 -0.00004 0.00000 -0.00627 -0.00628 2.94193 R18 2.08497 -0.00057 0.00000 0.00080 0.00080 2.08577 R19 2.88766 -0.00381 0.00000 0.00624 0.00625 2.89391 R20 2.68174 -0.00092 0.00000 0.00196 0.00196 2.68370 R21 2.08771 0.00037 0.00000 -0.00078 -0.00078 2.08693 R22 1.83375 0.00052 0.00000 0.00095 0.00095 1.83470 R23 2.67580 -0.00022 0.00000 -0.00257 -0.00257 2.67323 R24 2.06731 -0.00051 0.00000 0.00152 0.00152 2.06883 R25 2.62847 0.00650 0.00000 0.00107 0.00107 2.62953 R26 2.69880 0.00715 0.00000 0.01044 0.01043 2.70924 R27 2.88483 0.00183 0.00000 0.00239 0.00238 2.88721 R28 2.69074 0.00065 0.00000 0.00362 0.00362 2.69435 R29 2.07314 -0.00090 0.00000 -0.00431 -0.00431 2.06882 R30 1.83321 0.00034 0.00000 0.00115 0.00115 1.83436 R31 2.70852 -0.00130 0.00000 -0.00353 -0.00353 2.70499 R32 2.68418 -0.00152 0.00000 0.00470 0.00469 2.68887 R33 2.90800 -0.00018 0.00000 -0.00216 -0.00215 2.90585 R34 2.07448 -0.00035 0.00000 0.00039 0.00039 2.07487 R35 2.91383 -0.00115 0.00000 -0.00033 -0.00035 2.91349 R36 2.87912 0.00390 0.00000 0.00895 0.00895 2.88807 R37 2.07069 0.00045 0.00000 -0.00193 -0.00193 2.06877 R38 2.87281 0.00086 0.00000 0.00152 0.00154 2.87435 R39 2.68093 0.00048 0.00000 -0.00009 -0.00009 2.68084 R40 2.08256 -0.00042 0.00000 0.00038 0.00038 2.08294 R41 1.83561 -0.00028 0.00000 0.00005 0.00005 1.83566 R42 2.90571 -0.00091 0.00000 -0.00271 -0.00265 2.90307 R43 2.90043 0.00249 0.00000 -0.00203 -0.00205 2.89838 R44 2.07088 0.00036 0.00000 0.00043 0.00043 2.07131 R45 2.72738 -0.00382 0.00000 -0.00090 -0.00091 2.72647 R46 2.88014 0.00305 0.00000 -0.00152 -0.00151 2.87863 R47 2.66769 0.00115 0.00000 0.00249 0.00249 2.67018 R48 2.08623 -0.00039 0.00000 -0.00061 -0.00061 2.08562 R49 2.70526 -0.00013 0.00000 0.00092 0.00092 2.70618 R50 2.08336 -0.00065 0.00000 -0.00099 -0.00099 2.08238 R51 2.68533 -0.00018 0.00000 0.00222 0.00222 2.68755 R52 2.07678 0.00006 0.00000 -0.00113 -0.00113 2.07565 R53 2.08592 -0.00110 0.00000 -0.00013 -0.00013 2.08579 R54 1.83778 0.00019 0.00000 0.00087 0.00087 1.83865 R55 2.72709 -0.00139 0.00000 -0.00034 -0.00035 2.72674 R56 2.87033 -0.00144 0.00000 -0.00080 -0.00080 2.86953 R57 2.07802 0.00011 0.00000 -0.00025 -0.00025 2.07778 R58 2.90748 0.00058 0.00000 -0.00054 -0.00054 2.90693 R59 2.69950 -0.00118 0.00000 -0.00083 -0.00083 2.69867 R60 2.06918 0.00057 0.00000 0.00023 0.00023 2.06941 R61 2.91760 -0.00217 0.00000 -0.00124 -0.00126 2.91635 R62 2.85786 0.00163 0.00000 0.00765 0.00765 2.86551 R63 2.07387 -0.00086 0.00000 -0.00002 -0.00002 2.07385 R64 2.89761 0.00275 0.00000 -0.00395 -0.00394 2.89367 R65 2.72544 0.00157 0.00000 -0.00019 -0.00019 2.72525 R66 2.06767 -0.00047 0.00000 0.00040 0.00040 2.06806 R67 1.83632 0.00053 0.00000 0.00107 0.00107 1.83739 R68 1.82971 -0.00003 0.00000 0.00060 0.00060 1.83031 R69 1.83938 0.00142 0.00000 -0.00083 -0.00083 1.83854 R70 2.63694 0.00089 0.00000 0.00654 0.00656 2.64350 R71 2.68236 -0.00156 0.00000 0.00563 0.00563 2.68799 R72 2.07844 0.00034 0.00000 -0.00162 -0.00162 2.07681 R73 2.07853 -0.00007 0.00000 -0.00003 -0.00003 2.07850 R74 2.89557 0.00624 0.00000 0.01166 0.01161 2.90718 R75 2.69002 -0.01142 0.00000 -0.01127 -0.01127 2.67875 R76 2.08379 -0.00201 0.00000 -0.00151 -0.00151 2.08227 R77 1.83640 -0.00045 0.00000 0.00012 0.00012 1.83652 R78 2.67262 -0.00209 0.00000 0.00347 0.00347 2.67609 R79 2.08454 0.00080 0.00000 -0.00093 -0.00093 2.08361 R80 2.72314 -0.00314 0.00000 0.00134 0.00134 2.72448 R81 2.07535 0.00021 0.00000 -0.00116 -0.00116 2.07419 R82 2.07069 0.00053 0.00000 0.00058 0.00058 2.07127 R83 1.83738 -0.00047 0.00000 0.00338 0.00338 1.84076 R84 2.69193 0.00035 0.00000 -0.00089 -0.00089 2.69104 R85 2.07444 -0.00009 0.00000 0.00113 0.00113 2.07557 R86 1.85479 -0.00169 0.00000 -0.00135 -0.00135 1.85345 R87 1.82408 0.00536 0.00000 0.00608 0.00608 1.83016 R88 1.85347 0.00051 0.00000 0.00300 0.00300 1.85648 R89 1.83055 0.00050 0.00000 0.00224 0.00224 1.83279 R90 1.83528 -0.00052 0.00000 0.00055 0.00055 1.83583 A1 1.82156 0.00654 0.00000 -0.00921 -0.00922 1.81234 A2 2.00745 -0.00289 0.00000 -0.00083 -0.00085 2.00660 A3 1.92340 0.00092 0.00000 -0.00423 -0.00426 1.91915 A4 1.92519 0.00033 0.00000 0.01941 0.01942 1.94461 A5 1.90205 -0.00360 0.00000 -0.00138 -0.00143 1.90062 A6 1.88215 -0.00130 0.00000 -0.00361 -0.00362 1.87854 A7 2.00872 -0.00293 0.00000 -0.00068 -0.00070 2.00802 A8 2.00904 -0.00022 0.00000 -0.00426 -0.00426 2.00478 A9 1.87921 0.00365 0.00000 0.00608 0.00608 1.88529 A10 1.76321 0.00050 0.00000 -0.00041 -0.00042 1.76279 A11 1.88736 -0.00064 0.00000 0.00173 0.00173 1.88908 A12 1.91118 -0.00065 0.00000 -0.00281 -0.00280 1.90837 A13 2.04928 -0.01340 0.00000 0.03082 0.03082 2.08010 A14 1.98409 0.00233 0.00000 0.00621 0.00617 1.99026 A15 1.92621 -0.00049 0.00000 -0.00069 -0.00067 1.92554 A16 1.87122 -0.00001 0.00000 0.00165 0.00164 1.87286 A17 1.95452 -0.00386 0.00000 -0.01239 -0.01237 1.94215 A18 1.87904 0.00121 0.00000 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3.08946 -0.00172 0.00000 -0.02217 -0.02212 3.06734 D165 -1.11295 -0.00100 0.00000 -0.01824 -0.01824 -1.13119 D166 -1.04300 -0.00147 0.00000 -0.01598 -0.01598 -1.05897 D167 3.07037 -0.00211 0.00000 -0.01616 -0.01616 3.05422 D168 1.03481 -0.00040 0.00000 -0.01374 -0.01375 1.02107 D169 3.12535 -0.00127 0.00000 -0.01861 -0.01860 3.10675 D170 0.95554 -0.00192 0.00000 -0.01879 -0.01879 0.93675 D171 -1.08002 -0.00020 0.00000 -0.01637 -0.01638 -1.09640 D172 0.98434 -0.00123 0.00000 -0.01895 -0.01895 0.96539 D173 -1.18547 -0.00187 0.00000 -0.01912 -0.01913 -1.20460 D174 3.06215 -0.00016 0.00000 -0.01671 -0.01672 3.04543 D175 -2.93557 0.00026 0.00000 0.00002 0.00004 -2.93553 D176 -0.83682 -0.00029 0.00000 -0.00174 -0.00175 -0.83857 D177 1.28179 -0.00027 0.00000 -0.00086 -0.00087 1.28092 D178 -1.50643 0.00039 0.00000 -0.00403 -0.00404 -1.51047 D179 2.71781 -0.00066 0.00000 -0.00111 -0.00110 2.71671 D180 0.65317 0.00019 0.00000 -0.00154 -0.00155 0.65162 D181 -2.54622 0.00012 0.00000 0.00492 0.00490 -2.54132 D182 -0.44102 0.00209 0.00000 0.01579 0.01572 -0.42530 D183 1.64516 -0.00003 0.00000 0.00671 0.00681 1.65197 D184 1.08079 0.00003 0.00000 0.00101 0.00105 1.08184 D185 -3.01276 -0.00066 0.00000 -0.00516 -0.00506 -3.01782 D186 -0.97815 -0.00079 0.00000 -0.00221 -0.00214 -0.98029 D187 0.91695 0.00016 0.00000 0.01324 0.01319 0.93015 D188 3.03861 0.00073 0.00000 0.01668 0.01663 3.05524 D189 -1.21804 0.00014 0.00000 0.01466 0.01461 -1.20343 D190 -1.18945 -0.00053 0.00000 0.00702 0.00707 -1.18238 D191 0.93221 0.00005 0.00000 0.01046 0.01050 0.94271 D192 2.95874 -0.00055 0.00000 0.00844 0.00848 2.96722 D193 3.02868 -0.00015 0.00000 0.00961 0.00962 3.03830 D194 -1.13284 0.00042 0.00000 0.01305 0.01305 -1.11979 D195 0.89369 -0.00017 0.00000 0.01103 0.01103 0.90472 D196 -0.80691 -0.00088 0.00000 -0.02268 -0.02262 -0.82953 D197 -3.00727 0.00062 0.00000 -0.01871 -0.01865 -3.02592 D198 1.20149 0.00269 0.00000 -0.00169 -0.00167 1.19982 D199 -3.02026 -0.00278 0.00000 -0.01861 -0.01857 -3.03883 D200 1.06257 -0.00128 0.00000 -0.01463 -0.01460 1.04796 D201 -1.01186 0.00079 0.00000 0.00238 0.00238 -1.00948 D202 1.25679 -0.00167 0.00000 -0.02252 -0.02251 1.23428 D203 -0.94357 -0.00016 0.00000 -0.01854 -0.01854 -0.96211 D204 -3.01799 0.00190 0.00000 -0.00153 -0.00156 -3.01956 D205 -1.38037 -0.00092 0.00000 -0.01198 -0.01195 -1.39232 D206 0.83133 -0.00007 0.00000 -0.02081 -0.02085 0.81049 D207 2.86961 -0.00041 0.00000 -0.01262 -0.01262 2.85699 D208 -0.98261 0.00145 0.00000 0.01189 0.01192 -0.97069 D209 3.09467 -0.00248 0.00000 0.01216 0.01217 3.10684 D210 1.04503 -0.00012 0.00000 0.01142 0.01143 1.05645 D211 -3.02181 0.00154 0.00000 -0.00156 -0.00152 -3.02333 D212 1.05548 -0.00239 0.00000 -0.00129 -0.00128 1.05420 D213 -0.99417 -0.00003 0.00000 -0.00203 -0.00202 -0.99619 D214 1.14209 0.00133 0.00000 0.00567 0.00567 1.14776 D215 -1.06381 -0.00260 0.00000 0.00594 0.00591 -1.05789 D216 -3.11345 -0.00024 0.00000 0.00520 0.00517 -3.10828 D217 1.32564 -0.00144 0.00000 -0.01964 -0.01962 1.30602 D218 -0.79595 -0.00024 0.00000 -0.01584 -0.01580 -0.81175 D219 -2.87465 0.00019 0.00000 -0.01214 -0.01211 -2.88676 D220 -2.89192 -0.00147 0.00000 -0.00909 -0.00913 -2.90104 D221 1.26968 -0.00027 0.00000 -0.00528 -0.00530 1.26438 D222 -0.80902 0.00016 0.00000 -0.00159 -0.00161 -0.81064 D223 -0.76660 -0.00172 0.00000 -0.01924 -0.01925 -0.78585 D224 -2.88818 -0.00052 0.00000 -0.01543 -0.01543 -2.90361 D225 1.31630 -0.00009 0.00000 -0.01174 -0.01174 1.30456 D226 1.04777 0.00079 0.00000 0.00796 0.00793 1.05570 D227 -3.01667 -0.00186 0.00000 -0.00014 -0.00016 -3.01683 D228 -0.97127 0.00038 0.00000 0.00428 0.00428 -0.96699 D229 -3.08325 0.00038 0.00000 0.00444 0.00443 -3.07883 D230 -0.86451 -0.00227 0.00000 -0.00365 -0.00366 -0.86817 D231 1.18089 -0.00002 0.00000 0.00077 0.00077 1.18167 D232 -1.02149 0.00047 0.00000 0.00663 0.00662 -1.01487 D233 1.19725 -0.00218 0.00000 -0.00146 -0.00146 1.19578 D234 -3.04053 0.00007 0.00000 0.00296 0.00297 -3.03756 D235 1.74280 0.00019 0.00000 -0.00187 -0.00189 1.74091 D236 -0.39632 0.00106 0.00000 -0.00067 -0.00066 -0.39697 D237 -2.48502 -0.00057 0.00000 -0.00390 -0.00390 -2.48892 D238 -0.92395 0.00003 0.00000 -0.02373 -0.02365 -0.94761 D239 1.19840 -0.00012 0.00000 -0.03881 -0.03857 1.15982 D240 -3.00989 0.00016 0.00000 -0.02771 -0.02757 -3.03746 D241 3.02692 0.00052 0.00000 0.01892 0.01893 3.04585 D242 0.93249 0.00154 0.00000 0.01767 0.01768 0.95017 D243 -1.16054 0.00040 0.00000 0.01467 0.01467 -1.14587 D244 0.75029 0.00047 0.00000 0.03914 0.03917 0.78946 D245 -1.45228 0.00382 0.00000 0.06891 0.06899 -1.38329 D246 2.78516 0.00025 0.00000 0.04233 0.04234 2.82749 D247 2.93949 0.00207 0.00000 0.04037 0.04038 2.97988 D248 0.73692 0.00542 0.00000 0.07014 0.07021 0.80713 D249 -1.30883 0.00185 0.00000 0.04356 0.04355 -1.26528 D250 -1.29927 -0.00072 0.00000 0.03112 0.03112 -1.26815 D251 2.78134 0.00263 0.00000 0.06089 0.06095 2.84229 D252 0.73559 -0.00094 0.00000 0.03430 0.03429 0.76988 D253 1.52969 -0.00062 0.00000 0.04546 0.04537 1.57506 D254 -0.66582 0.00091 0.00000 0.04916 0.04925 -0.61657 D255 -2.67426 -0.00065 0.00000 0.03711 0.03711 -2.63715 D256 1.74841 -0.00192 0.00000 -0.03923 -0.03925 1.70916 D257 -0.41644 -0.00240 0.00000 -0.03467 -0.03465 -0.45109 D258 -2.47748 -0.00349 0.00000 -0.03684 -0.03684 -2.51432 D259 -2.90849 0.00029 0.00000 0.00196 0.00198 -2.90651 D260 -0.79868 -0.00120 0.00000 -0.00312 -0.00312 -0.80180 D261 1.30310 -0.00033 0.00000 -0.00461 -0.00462 1.29847 D262 0.97481 0.00018 0.00000 0.01262 0.01262 0.98743 D263 -3.11055 -0.00081 0.00000 -0.00912 -0.00926 -3.11981 D264 -1.05641 0.00135 0.00000 0.00948 0.00962 -1.04679 Item Value Threshold Converged? Maximum Force 0.014568 0.002500 NO RMS Force 0.002611 0.001667 NO Maximum Displacement 0.222657 0.010000 NO RMS Displacement 0.053793 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094434 0.742444 1.608014 2 6 0 -0.675343 -0.600052 1.533467 3 8 0 0.831739 0.785414 0.373295 4 6 0 -0.800714 2.004677 1.779910 5 8 0 -1.928952 -0.621944 2.233914 6 6 0 0.041212 -1.790233 2.179307 7 6 0 1.845178 1.739211 0.215953 8 6 0 -2.097034 1.749219 2.554119 9 8 0 -0.047568 3.072570 2.365503 10 6 0 -2.771269 0.476313 2.034245 11 8 0 1.390693 -1.963816 1.769743 12 8 0 2.824879 1.079872 -0.587097 13 6 0 1.351036 3.043063 -0.476455 14 8 0 -2.937669 2.891868 2.486910 15 8 0 -3.109002 0.693459 0.677814 16 6 0 1.727577 -3.185717 1.195542 17 6 0 4.039968 1.806587 -0.812584 18 6 0 2.448558 3.626544 -1.364883 19 8 0 0.184497 2.764499 -1.247472 20 6 0 -4.004776 -0.264103 0.103685 21 8 0 1.378901 -3.302321 -0.179027 22 6 0 3.243192 -3.376870 1.371400 23 6 0 3.821321 3.332398 -0.779596 24 6 0 5.168299 1.359209 0.116083 25 8 0 2.224140 5.021070 -1.497077 26 6 0 -3.709259 -0.385237 -1.398986 27 6 0 -5.446309 0.229907 0.277889 28 6 0 2.041132 -2.408400 -1.097718 29 6 0 3.951955 -2.349048 0.498647 30 8 0 3.592874 -3.245099 2.734089 31 8 0 4.774709 4.014059 -1.602487 32 8 0 5.637105 0.084456 -0.305643 33 8 0 -4.631985 -1.340547 -1.962906 34 6 0 -2.296534 -0.826651 -1.738347 35 6 0 -6.445560 -0.691093 -0.442922 36 8 0 -5.784272 0.424752 1.651649 37 6 0 3.569462 -2.577572 -0.966361 38 6 0 1.593138 -2.788250 -2.495707 39 8 0 5.377120 -2.403848 0.712343 40 6 0 -5.987620 -1.006177 -1.877401 41 8 0 -1.973744 -2.030289 -1.052526 42 8 0 -7.757456 -0.155101 -0.410645 43 8 0 4.307469 -1.769163 -1.864824 44 8 0 0.244419 -2.335086 -2.728501 45 8 0 -6.329023 0.131833 -2.662421 46 1 0 0.806130 0.721447 2.447767 47 1 0 -0.867274 -0.820615 0.484105 48 1 0 -1.073517 2.346849 0.782230 49 1 0 -0.541600 -2.689455 1.951814 50 1 0 0.036959 -1.647171 3.267873 51 1 0 2.275139 2.005280 1.197070 52 1 0 -1.854075 1.546813 3.612231 53 1 0 -0.084963 2.973789 3.330621 54 1 0 -3.674014 0.248321 2.610096 55 1 0 1.122984 3.768020 0.311555 56 1 0 -3.825647 2.599513 2.225592 57 1 0 1.180786 -4.008646 1.674450 58 1 0 4.335025 1.556553 -1.836736 59 1 0 2.384319 3.125679 -2.344653 60 1 0 -0.129925 3.625097 -1.570126 61 1 0 -3.852994 -1.245098 0.568470 62 1 0 3.490866 -4.385860 0.999016 63 1 0 3.870184 3.724207 0.249183 64 1 0 4.805556 1.332866 1.152508 65 1 0 5.994897 2.089165 0.069541 66 1 0 3.012820 5.367356 -1.949561 67 1 0 -3.865902 0.597295 -1.866982 68 1 0 -5.513602 1.226684 -0.170569 69 1 0 1.759208 -1.368628 -0.888542 70 1 0 3.627776 -1.350144 0.806462 71 1 0 4.563229 -3.185261 2.748281 72 1 0 5.574245 4.180293 -1.081709 73 1 0 5.912569 -0.465455 0.448202 74 1 0 -2.231183 -0.962862 -2.826917 75 1 0 -1.615809 -0.007100 -1.464999 76 1 0 -6.474219 -1.658379 0.084053 77 1 0 -5.994135 -0.441835 2.038255 78 1 0 3.808552 -3.624093 -1.218055 79 1 0 1.654301 -3.878333 -2.608574 80 1 0 2.268211 -2.310983 -3.215332 81 1 0 5.755342 -2.921183 -0.021255 82 1 0 -6.518659 -1.891099 -2.253257 83 1 0 -1.091610 -2.301181 -1.384833 84 1 0 -7.860571 0.395352 -1.200787 85 1 0 4.601009 -0.961204 -1.389264 86 1 0 -0.070482 -2.778557 -3.531509 87 1 0 -6.063174 -0.061551 -3.576587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1000124 0.0475145 0.0412135 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6952.7459105113 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32184314 A.U. after 11 cycles Convg = 0.4321D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.040750682 RMS 0.004021738 Step number 47 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.53D-01 RLast= 3.09D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -55.05364 0.00000 0.00243 0.00268 0.00304 Eigenvalues --- 0.00339 0.00451 0.00475 0.00508 0.00537 Eigenvalues --- 0.00672 0.00704 0.00760 0.00903 0.00950 Eigenvalues --- 0.01081 0.01142 0.01197 0.01288 0.01299 Eigenvalues --- 0.01312 0.01326 0.01332 0.01337 0.01349 Eigenvalues --- 0.01381 0.01398 0.01466 0.01615 0.01716 Eigenvalues --- 0.01963 0.02283 0.02400 0.02607 0.02763 Eigenvalues --- 0.02877 0.02983 0.03057 0.03083 0.03272 Eigenvalues --- 0.03371 0.03552 0.03991 0.04079 0.04193 Eigenvalues --- 0.04328 0.04401 0.04467 0.04586 0.04594 Eigenvalues --- 0.04622 0.04649 0.04742 0.04801 0.04842 Eigenvalues --- 0.04914 0.04945 0.04972 0.05040 0.05103 Eigenvalues --- 0.05131 0.05180 0.05218 0.05251 0.05387 Eigenvalues --- 0.05528 0.05557 0.05657 0.05764 0.05801 Eigenvalues --- 0.05897 0.05949 0.05980 0.06065 0.06092 Eigenvalues --- 0.06174 0.06328 0.06346 0.06417 0.06475 Eigenvalues --- 0.06537 0.06639 0.06716 0.06786 0.06837 Eigenvalues --- 0.06890 0.06946 0.07005 0.07037 0.07216 Eigenvalues --- 0.07232 0.07307 0.07489 0.07813 0.07973 Eigenvalues --- 0.08084 0.08394 0.08677 0.08964 0.09055 Eigenvalues --- 0.09317 0.09613 0.10199 0.10374 0.10808 Eigenvalues --- 0.10990 0.11218 0.11334 0.11456 0.11585 Eigenvalues --- 0.11675 0.11775 0.12597 0.13335 0.13720 Eigenvalues --- 0.13769 0.13973 0.14297 0.14770 0.15238 Eigenvalues --- 0.15499 0.15798 0.15931 0.15996 0.15999 Eigenvalues --- 0.16003 0.16010 0.16017 0.16050 0.16102 Eigenvalues --- 0.16117 0.16187 0.16378 0.16513 0.16687 Eigenvalues --- 0.16874 0.17071 0.17210 0.17483 0.17674 Eigenvalues --- 0.18015 0.18459 0.18579 0.18885 0.19089 Eigenvalues --- 0.19383 0.19566 0.19780 0.19935 0.20254 Eigenvalues --- 0.20833 0.21242 0.21805 0.22270 0.22650 Eigenvalues --- 0.23320 0.23873 0.24630 0.25218 0.25538 Eigenvalues --- 0.25868 0.26188 0.26482 0.26594 0.26808 Eigenvalues --- 0.26955 0.27002 0.27094 0.27243 0.27469 Eigenvalues --- 0.27561 0.27619 0.28061 0.28322 0.28561 Eigenvalues --- 0.28939 0.30501 0.31858 0.32793 0.34004 Eigenvalues --- 0.34166 0.34205 0.34251 0.34278 0.34289 Eigenvalues --- 0.34291 0.34311 0.34328 0.34346 0.34374 Eigenvalues --- 0.34389 0.34394 0.34412 0.34429 0.34475 Eigenvalues --- 0.34509 0.34541 0.34570 0.34589 0.34594 Eigenvalues --- 0.34619 0.34668 0.34723 0.34764 0.34808 Eigenvalues --- 0.34887 0.35486 0.36269 0.37077 0.37563 Eigenvalues --- 0.37905 0.37961 0.38189 0.38671 0.38788 Eigenvalues --- 0.38886 0.38969 0.39282 0.40260 0.40826 Eigenvalues --- 0.41016 0.41170 0.41296 0.41390 0.41414 Eigenvalues --- 0.41483 0.41664 0.41749 0.41870 0.42107 Eigenvalues --- 0.42394 0.42601 0.44419 0.47107 0.49025 Eigenvalues --- 0.51014 0.51080 0.51165 0.51178 0.51230 Eigenvalues --- 0.51272 0.51338 0.51363 0.51375 0.51394 Eigenvalues --- 0.51460 0.51548 0.52061 0.52950 0.56340 Eigenvalues --- 0.76609 0.87311 2.48270 7.05391 17.28062 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 55.053640 Eigenvector: 1 R1 -0.04314 R2 0.02920 R3 -0.01505 R4 -0.01573 R5 -0.01396 R6 -0.04303 R7 -0.01400 R8 0.00902 R9 0.02653 R10 0.01136 R11 -0.01773 R12 -0.06288 R13 0.00792 R14 -0.00576 R15 -0.00382 R16 -0.03816 R17 -0.00911 R18 0.01480 R19 0.07138 R20 0.02931 R21 -0.00838 R22 -0.00235 R23 -0.02974 R24 0.02013 R25 -0.10801 R26 -0.04327 R27 -0.03371 R28 0.01035 R29 -0.01292 R30 0.00282 R31 -0.02285 R32 0.06722 R33 -0.01146 R34 0.01031 R35 0.01895 R36 0.02117 R37 -0.01739 R38 -0.03470 R39 -0.00531 R40 0.01130 R41 0.00442 R42 -0.02926 R43 -0.07264 R44 -0.00735 R45 0.03076 R46 -0.02038 R47 -0.00261 R48 0.00606 R49 0.00629 R50 0.01202 R51 -0.00834 R52 -0.00476 R53 0.02360 R54 0.00112 R55 0.01930 R56 0.02270 R57 -0.00208 R58 -0.01477 R59 0.02296 R60 -0.00674 R61 -0.02324 R62 0.01850 R63 0.01644 R64 -0.02023 R65 -0.04122 R66 0.01218 R67 -0.00478 R68 0.00299 R69 -0.01550 R70 0.01661 R71 0.06338 R72 -0.01228 R73 0.00463 R74 -0.03099 R75 0.14641 R76 0.03604 R77 0.00732 R78 0.06374 R79 -0.01704 R80 0.08345 R81 -0.01273 R82 -0.00623 R83 0.03894 R84 -0.02143 R85 0.01541 R86 0.03020 R87 -0.10566 R88 -0.00121 R89 0.00780 R90 0.01346 A1 -0.12121 A2 0.00285 A3 0.00372 A4 0.10198 A5 -0.01566 A6 0.02425 A7 0.04403 A8 -0.02001 A9 -0.00726 A10 0.05762 A11 -0.01612 A12 -0.06102 A13 0.24650 A14 -0.00036 A15 0.02140 A16 -0.02110 A17 0.01794 A18 -0.02225 A19 0.00141 A20 -0.05520 A21 -0.17144 A22 -0.00979 A23 0.11579 A24 0.06205 A25 0.02397 A26 -0.01267 A27 -0.09554 A28 0.05046 A29 0.01510 A30 0.02050 A31 -0.00957 A32 0.01528 A33 -0.02715 A34 -0.00544 A35 0.03091 A36 0.03138 A37 -0.01043 A38 -0.01853 A39 0.00409 A40 0.04345 A41 -0.16377 A42 0.00131 A43 0.12259 A44 -0.01159 A45 0.00334 A46 0.18553 A47 0.01527 A48 -0.00918 A49 0.01469 A50 -0.00423 A51 -0.03818 A52 0.03238 A53 0.00565 A54 0.02611 A55 -0.20753 A56 -0.04428 A57 -0.01050 A58 0.04396 A59 0.00292 A60 0.00154 A61 0.00822 A62 -0.01625 A63 0.12240 A64 -0.04819 A65 -0.12467 A66 0.04943 A67 0.02121 A68 0.00932 A69 0.00431 A70 -0.01079 A71 -0.00392 A72 -0.00553 A73 0.00644 A74 0.00410 A75 0.06569 A76 -0.06445 A77 -0.00381 A78 0.03076 A79 -0.04279 A80 0.01734 A81 -0.00032 A82 -0.02677 A83 0.01846 A84 0.00105 A85 -0.00361 A86 0.00436 A87 0.00576 A88 0.01901 A89 0.01479 A90 -0.01921 A91 -0.02616 A92 0.00611 A93 0.00534 A94 0.13493 A95 -0.01021 A96 -0.05569 A97 -0.06006 A98 -0.01505 A99 0.00274 A100 -0.01782 A101 -0.01778 A102 -0.06846 A103 0.02546 A104 0.05687 A105 -0.00556 A106 0.01108 A107 -0.00278 A108 -0.05180 A109 0.01362 A110 0.04257 A111 -0.01029 A112 0.00974 A113 -0.02310 A114 0.04777 A115 -0.01409 A116 -0.01928 A117 0.01262 A118 -0.00357 A119 0.04621 A120 0.01369 A121 -0.01157 A122 -0.06306 A123 -0.01962 A124 0.03435 A125 0.00551 A126 -0.01201 A127 -0.14606 A128 -0.01136 A129 0.00091 A130 0.03941 A131 -0.01618 A132 -0.00923 A133 -0.01161 A134 -0.00192 A135 0.02753 A136 -0.08866 A137 0.00493 A138 0.07447 A139 -0.05774 A140 0.04022 A141 0.01738 A142 0.00929 A143 0.03762 A144 0.00176 A145 -0.05904 A146 0.00386 A147 0.00776 A148 0.08264 A149 0.00057 A150 -0.00995 A151 -0.01955 A152 -0.05628 A153 0.00249 A154 -0.07141 A155 -0.03043 A156 0.01261 A157 0.01409 A158 0.03909 A159 -0.01076 A160 -0.02751 A161 -0.00028 A162 0.22623 A163 -0.02389 A164 -0.05304 A165 -0.04483 D1 -0.06607 D2 -0.16111 D3 -0.06310 D4 -0.02245 D5 -0.11750 D6 -0.01948 D7 0.01430 D8 -0.08074 D9 0.01727 D10 0.04508 D11 0.06185 D12 -0.01964 D13 -0.01596 D14 0.02549 D15 0.02653 D16 -0.09688 D17 -0.05543 D18 -0.05439 D19 -0.04115 D20 0.00030 D21 0.00134 D22 0.01962 D23 0.05956 D24 0.01171 D25 0.06129 D26 0.10415 D27 0.06401 D28 -0.02200 D29 0.02086 D30 -0.01928 D31 -0.00852 D32 0.03434 D33 -0.00580 D34 -0.09881 D35 -0.10771 D36 -0.04203 D37 0.05654 D38 0.03941 D39 0.04637 D40 0.01299 D41 -0.00413 D42 0.00282 D43 0.01461 D44 -0.00251 D45 0.00444 D46 -0.01986 D47 0.01007 D48 -0.00639 D49 -0.00678 D50 0.07108 D51 -0.01597 D52 0.18031 D53 0.09270 D54 0.12598 D55 0.00447 D56 -0.00917 D57 -0.03517 D58 0.08812 D59 0.04406 D60 0.05674 D61 0.01354 D62 -0.03052 D63 -0.01784 D64 0.02419 D65 -0.01986 D66 -0.00718 D67 -0.00535 D68 0.08969 D69 0.01544 D70 -0.01035 D71 0.08468 D72 0.01043 D73 -0.02223 D74 0.07281 D75 -0.00144 D76 0.00192 D77 0.01887 D78 0.02506 D79 -0.05568 D80 -0.01899 D81 0.04380 D82 -0.01755 D83 -0.05070 D84 -0.02115 D85 -0.00311 D86 -0.08477 D87 -0.02587 D88 0.00319 D89 -0.00068 D90 -0.00465 D91 0.01625 D92 0.01237 D93 0.00840 D94 0.01213 D95 0.00825 D96 0.00428 D97 0.00861 D98 -0.01810 D99 0.00136 D100 0.08728 D101 0.04939 D102 0.07262 D103 -0.05698 D104 -0.01473 D105 -0.02651 D106 0.04231 D107 0.03215 D108 0.05038 D109 -0.01777 D110 -0.02793 D111 -0.00970 D112 -0.00964 D113 -0.01980 D114 -0.00157 D115 0.01947 D116 0.03134 D117 0.02760 D118 -0.02982 D119 -0.01795 D120 -0.02169 D121 -0.01760 D122 -0.00573 D123 -0.00947 D124 -0.01048 D125 -0.01627 D126 0.01939 D127 -0.03471 D128 -0.04049 D129 -0.00484 D130 -0.03171 D131 -0.03749 D132 -0.00184 D133 -0.01829 D134 -0.00506 D135 -0.01019 D136 -0.00909 D137 0.00414 D138 -0.00098 D139 -0.00723 D140 0.00600 D141 0.00087 D142 0.00525 D143 -0.00681 D144 -0.00155 D145 0.02138 D146 0.00679 D147 0.01895 D148 -0.00097 D149 -0.01555 D150 -0.00340 D151 0.01286 D152 -0.00173 D153 0.01043 D154 0.03333 D155 0.04712 D156 0.03904 D157 -0.02664 D158 -0.01285 D159 -0.02093 D160 -0.00421 D161 0.00957 D162 0.00150 D163 -0.00204 D164 -0.01025 D165 0.00619 D166 0.00683 D167 0.04537 D168 0.00307 D169 0.00401 D170 0.04255 D171 0.00026 D172 -0.00392 D173 0.03462 D174 -0.00768 D175 0.01511 D176 -0.00852 D177 -0.00137 D178 0.00907 D179 -0.00619 D180 -0.00141 D181 -0.06517 D182 -0.02605 D183 -0.06983 D184 0.02105 D185 -0.03840 D186 0.00388 D187 -0.02681 D188 -0.01231 D189 -0.00269 D190 -0.00040 D191 0.01410 D192 0.02372 D193 -0.03005 D194 -0.01555 D195 -0.00594 D196 0.02082 D197 -0.03051 D198 -0.03075 D199 0.05874 D200 0.00741 D201 0.00717 D202 0.02945 D203 -0.02188 D204 -0.02212 D205 0.01121 D206 -0.00004 D207 0.01510 D208 0.01448 D209 0.05724 D210 0.02466 D211 -0.01850 D212 0.02426 D213 -0.00831 D214 -0.00978 D215 0.03297 D216 0.00040 D217 0.03467 D218 0.00644 D219 0.00888 D220 0.02435 D221 -0.00389 D222 -0.00145 D223 0.02539 D224 -0.00284 D225 -0.00040 D226 0.01166 D227 0.02513 D228 0.00278 D229 0.01920 D230 0.03268 D231 0.01033 D232 0.00996 D233 0.02344 D234 0.00108 D235 -0.00898 D236 -0.03416 D237 0.00433 D238 -0.02801 D239 0.01032 D240 -0.00728 D241 0.03345 D242 -0.01059 D243 0.00600 D244 0.00696 D245 -0.01746 D246 -0.00143 D247 -0.03177 D248 -0.05620 D249 -0.04017 D250 0.02087 D251 -0.00356 D252 0.01247 D253 0.07775 D254 0.05277 D255 0.05812 D256 0.02059 D257 0.02554 D258 0.04915 D259 -0.01118 D260 0.03050 D261 -0.01450 D262 -0.01182 D263 -0.01416 D264 -0.01918 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.67360 0.32640 Cosine: 0.997 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.175 Iteration 1 RMS(Cart)= 0.04398474 RMS(Int)= 0.00353895 Iteration 2 RMS(Cart)= 0.00377597 RMS(Int)= 0.00008619 Iteration 3 RMS(Cart)= 0.00008482 RMS(Int)= 0.00001701 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001701 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92780 0.00527 -0.00026 0.00028 0.00003 2.92783 R2 2.71884 -0.00295 -0.00034 -0.00208 -0.00242 2.71642 R3 2.94219 -0.00036 -0.00042 -0.00243 -0.00286 2.93934 R4 2.08053 0.00051 -0.00005 0.00066 0.00061 2.08115 R5 2.71400 0.00252 0.00002 -0.00001 0.00002 2.71403 R6 2.89510 0.00630 0.00007 -0.00058 -0.00051 2.89459 R7 2.05854 0.00049 0.00002 0.00077 0.00079 2.05933 R8 2.64666 -0.00280 -0.00081 -0.00346 -0.00427 2.64239 R9 2.89388 -0.00215 -0.00026 -0.00227 -0.00254 2.89133 R10 2.70603 -0.00058 -0.00002 -0.00069 -0.00071 2.70532 R11 2.05873 0.00103 0.00007 0.00053 0.00060 2.05933 R12 2.64260 0.00360 0.00015 0.00312 0.00328 2.64588 R13 2.68512 0.00189 0.00014 0.00073 0.00086 2.68599 R14 2.07011 0.00028 -0.00005 -0.00006 -0.00010 2.07001 R15 2.07480 0.00025 0.00004 0.00045 0.00049 2.07528 R16 2.69869 0.00130 -0.00013 0.00032 0.00020 2.69890 R17 2.94193 0.00150 0.00036 0.00019 0.00056 2.94249 R18 2.08577 -0.00073 -0.00005 -0.00055 -0.00059 2.08518 R19 2.89391 -0.00565 -0.00036 -0.00102 -0.00138 2.89253 R20 2.68370 -0.00199 -0.00011 -0.00195 -0.00206 2.68164 R21 2.08693 0.00026 0.00004 0.00092 0.00097 2.08790 R22 1.83470 -0.00028 -0.00005 0.00006 0.00000 1.83470 R23 2.67323 0.00237 0.00015 -0.00202 -0.00187 2.67135 R24 2.06883 -0.00112 -0.00009 -0.00041 -0.00050 2.06832 R25 2.62953 0.00676 -0.00006 0.00349 0.00343 2.63296 R26 2.70924 0.00237 -0.00060 0.00112 0.00052 2.70976 R27 2.88721 -0.00030 -0.00014 0.00131 0.00117 2.88838 R28 2.69435 -0.00123 -0.00021 -0.00115 -0.00135 2.69300 R29 2.06882 0.00165 0.00025 0.00093 0.00117 2.07000 R30 1.83436 -0.00040 -0.00007 -0.00014 -0.00020 1.83416 R31 2.70499 0.00245 0.00020 -0.00030 -0.00010 2.70489 R32 2.68887 -0.00297 -0.00027 -0.00201 -0.00228 2.68659 R33 2.90585 0.00047 0.00012 -0.00126 -0.00114 2.90472 R34 2.07487 -0.00057 -0.00002 -0.00093 -0.00095 2.07392 R35 2.91349 -0.00156 0.00002 -0.00093 -0.00093 2.91256 R36 2.88807 -0.00508 -0.00051 -0.00108 -0.00160 2.88647 R37 2.06877 0.00110 0.00011 0.00097 0.00108 2.06984 R38 2.87435 0.00043 -0.00009 0.00091 0.00082 2.87517 R39 2.68084 0.00020 0.00001 0.00007 0.00008 2.68092 R40 2.08294 -0.00055 -0.00002 -0.00025 -0.00027 2.08267 R41 1.83566 -0.00015 -0.00000 -0.00022 -0.00023 1.83543 R42 2.90307 0.00222 0.00015 0.00067 0.00083 2.90390 R43 2.89838 0.00381 0.00012 0.00180 0.00192 2.90030 R44 2.07131 0.00021 -0.00002 -0.00006 -0.00009 2.07123 R45 2.72647 0.00138 0.00005 -0.00041 -0.00037 2.72610 R46 2.87863 -0.00378 0.00009 0.00119 0.00129 2.87992 R47 2.67018 -0.00063 -0.00014 0.00002 -0.00012 2.67006 R48 2.08562 -0.00014 0.00003 -0.00017 -0.00014 2.08548 R49 2.70618 -0.00051 -0.00005 -0.00081 -0.00086 2.70532 R50 2.08238 -0.00049 0.00006 -0.00038 -0.00032 2.08206 R51 2.68755 -0.00269 -0.00013 -0.00042 -0.00055 2.68700 R52 2.07565 0.00052 0.00006 0.00030 0.00037 2.07602 R53 2.08579 -0.00082 0.00001 -0.00060 -0.00060 2.08519 R54 1.83865 -0.00026 -0.00005 -0.00027 -0.00032 1.83833 R55 2.72674 -0.00124 0.00002 -0.00050 -0.00046 2.72628 R56 2.86953 -0.00191 0.00005 0.00119 0.00124 2.87076 R57 2.07778 -0.00001 0.00001 -0.00032 -0.00031 2.07747 R58 2.90693 0.00022 0.00003 -0.00352 -0.00351 2.90342 R59 2.69867 -0.00076 0.00005 0.00019 0.00024 2.69891 R60 2.06941 0.00044 -0.00001 -0.00020 -0.00021 2.06919 R61 2.91635 0.00316 0.00007 0.00206 0.00212 2.91847 R62 2.86551 -0.00203 -0.00044 -0.00078 -0.00122 2.86429 R63 2.07385 -0.00079 0.00000 -0.00018 -0.00018 2.07367 R64 2.89367 -0.00081 0.00023 -0.00050 -0.00027 2.89340 R65 2.72525 0.00157 0.00001 0.00190 0.00191 2.72716 R66 2.06806 -0.00066 -0.00002 -0.00028 -0.00030 2.06776 R67 1.83739 -0.00008 -0.00006 -0.00023 -0.00029 1.83709 R68 1.83031 -0.00024 -0.00003 -0.00022 -0.00026 1.83005 R69 1.83854 -0.00056 0.00005 0.00258 0.00262 1.84117 R70 2.64350 -0.00018 -0.00037 0.00272 0.00234 2.64584 R71 2.68799 -0.00451 -0.00032 -0.00285 -0.00317 2.68482 R72 2.07681 0.00069 0.00009 0.00137 0.00147 2.07828 R73 2.07850 -0.00026 0.00000 -0.00031 -0.00030 2.07820 R74 2.90718 -0.00008 -0.00066 0.00242 0.00174 2.90892 R75 2.67875 -0.00379 0.00064 -0.00116 -0.00052 2.67823 R76 2.08227 -0.00130 0.00009 0.00191 0.00200 2.08427 R77 1.83652 -0.00037 -0.00001 -0.00036 -0.00037 1.83615 R78 2.67609 -0.00330 -0.00020 -0.00131 -0.00151 2.67458 R79 2.08361 0.00079 0.00005 0.00002 0.00007 2.08368 R80 2.72448 -0.00489 -0.00008 -0.00456 -0.00464 2.71984 R81 2.07419 0.00082 0.00007 0.00100 0.00107 2.07526 R82 2.07127 0.00013 -0.00003 0.00029 0.00026 2.07153 R83 1.84076 -0.00241 -0.00019 -0.00106 -0.00126 1.83951 R84 2.69104 -0.00073 0.00005 -0.00612 -0.00607 2.68497 R85 2.07557 -0.00076 -0.00006 0.00149 0.00142 2.07699 R86 1.85345 -0.00186 0.00008 -0.00106 -0.00098 1.85246 R87 1.83016 0.00350 -0.00035 -0.00073 -0.00108 1.82908 R88 1.85648 -0.00193 -0.00017 -0.00115 -0.00132 1.85516 R89 1.83279 -0.00106 -0.00013 -0.00077 -0.00090 1.83189 R90 1.83583 -0.00093 -0.00003 -0.00019 -0.00022 1.83561 A1 1.81234 0.01190 0.00053 -0.00123 -0.00070 1.81165 A2 2.00660 -0.00032 0.00005 -0.00008 -0.00006 2.00654 A3 1.91915 0.00139 0.00024 0.00057 0.00082 1.91997 A4 1.94461 -0.01399 -0.00111 -0.00090 -0.00201 1.94261 A5 1.90062 0.00415 0.00008 0.00109 0.00117 1.90178 A6 1.87854 -0.00250 0.00021 0.00060 0.00082 1.87936 A7 2.00802 -0.00312 0.00004 -0.00346 -0.00343 2.00459 A8 2.00478 0.01580 0.00024 -0.00168 -0.00143 2.00336 A9 1.88529 -0.00456 -0.00035 -0.00151 -0.00185 1.88344 A10 1.76279 -0.01359 0.00002 0.00236 0.00238 1.76517 A11 1.88908 0.00300 -0.00010 0.00442 0.00431 1.89339 A12 1.90837 0.00222 0.00016 0.00055 0.00071 1.90908 A13 2.08010 -0.01973 -0.00176 0.00003 -0.00173 2.07837 A14 1.99026 0.00030 -0.00035 -0.00320 -0.00360 1.98666 A15 1.92554 -0.00223 0.00004 0.00036 0.00042 1.92595 A16 1.87286 0.00155 -0.00009 0.00156 0.00147 1.87434 A17 1.94215 -0.00043 0.00071 0.00169 0.00242 1.94457 A18 1.87906 0.00141 -0.00000 -0.00001 0.00000 1.87907 A19 1.84624 -0.00046 -0.00034 -0.00019 -0.00054 1.84570 A20 2.03103 0.00386 -0.00041 -0.00001 -0.00044 2.03059 A21 2.00160 0.04075 0.00052 -0.01477 -0.01426 1.98734 A22 1.87687 -0.00896 -0.00010 0.00052 0.00042 1.87729 A23 1.89117 -0.01233 -0.00043 0.00222 0.00180 1.89297 A24 1.92319 -0.01202 -0.00030 0.00509 0.00476 1.92795 A25 1.88113 -0.01242 -0.00001 0.00558 0.00556 1.88669 A26 1.88683 0.00351 0.00032 0.00211 0.00241 1.88924 A27 1.81848 0.00901 -0.00029 0.00149 0.00121 1.81969 A28 1.97214 -0.00879 0.00018 0.00148 0.00166 1.97380 A29 1.92429 0.00129 -0.00027 -0.00065 -0.00092 1.92337 A30 1.93299 -0.00248 -0.00019 0.00128 0.00107 1.93406 A31 1.92187 0.00199 0.00044 -0.00138 -0.00093 1.92094 A32 1.89347 -0.00059 0.00013 -0.00214 -0.00202 1.89145 A33 1.91742 0.00235 0.00001 -0.00390 -0.00393 1.91350 A34 1.92083 0.00068 0.00006 -0.00620 -0.00612 1.91471 A35 1.90576 -0.00227 0.00005 0.00183 0.00189 1.90765 A36 1.97372 -0.00255 -0.00008 0.00140 0.00130 1.97501 A37 1.84396 0.00080 -0.00004 0.00080 0.00077 1.84473 A38 1.89973 0.00092 -0.00001 0.00660 0.00659 1.90632 A39 1.88639 -0.00032 -0.00007 -0.00096 -0.00102 1.88537 A40 1.91679 -0.00171 0.00001 -0.00286 -0.00287 1.91393 A41 1.98370 0.00867 0.00027 0.00304 0.00331 1.98701 A42 1.83178 0.00038 0.00021 -0.00016 0.00005 1.83183 A43 1.87868 -0.00648 -0.00063 -0.00290 -0.00352 1.87516 A44 1.93648 0.00040 0.00002 0.00090 0.00093 1.93741 A45 1.91715 -0.00102 0.00015 0.00212 0.00227 1.91941 A46 2.04446 -0.02558 -0.00087 -0.00985 -0.01073 2.03374 A47 2.02177 -0.00095 0.00008 -0.00076 -0.00074 2.02104 A48 1.92886 0.00184 0.00012 -0.00041 -0.00033 1.92853 A49 1.91407 -0.00051 0.00044 0.00281 0.00325 1.91733 A50 1.87610 -0.00030 -0.00011 -0.00136 -0.00146 1.87465 A51 1.92612 0.00069 -0.00051 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-0.00071 -0.00068 1.18324 D141 -3.02919 -0.00011 0.00001 -0.00012 -0.00011 -3.02930 D142 2.99397 -0.00039 -0.00000 0.00320 0.00320 2.99716 D143 0.86484 0.00049 0.00018 0.00179 0.00198 0.86683 D144 -1.23349 0.00001 0.00004 0.00325 0.00329 -1.23020 D145 -3.12886 0.00022 -0.00013 0.00820 0.00808 -3.12078 D146 1.03969 0.00167 0.00036 0.00968 0.01004 1.04973 D147 -1.05615 0.00039 0.00007 0.00736 0.00743 -1.04872 D148 -1.05787 0.00011 -0.00032 0.01137 0.01107 -1.04681 D149 3.11067 0.00156 0.00018 0.01286 0.01303 3.12371 D150 1.01484 0.00028 -0.00011 0.01053 0.01042 1.02526 D151 1.06423 -0.00079 -0.00020 0.01164 0.01144 1.07567 D152 -1.05042 0.00066 0.00030 0.01312 0.01341 -1.03701 D153 3.13694 -0.00062 0.00001 0.01080 0.01079 -3.13545 D154 3.04343 -0.00012 0.00031 -0.00594 -0.00565 3.03778 D155 -1.02863 -0.00124 0.00039 -0.00947 -0.00908 -1.03771 D156 0.97411 -0.00077 0.00046 -0.00669 -0.00621 0.96789 D157 0.97408 0.00091 -0.00001 -0.00157 -0.00161 0.97247 D158 -3.09797 -0.00020 0.00008 -0.00509 -0.00504 -3.10302 D159 -1.09524 0.00027 0.00015 -0.00232 -0.00218 -1.09742 D160 -1.11322 0.00040 0.00003 -0.00380 -0.00379 -1.11701 D161 1.09791 -0.00072 0.00011 -0.00733 -0.00722 1.09069 D162 3.10064 -0.00025 0.00019 -0.00455 -0.00435 3.09629 D163 0.98359 0.00242 0.00135 0.02049 0.02182 1.00541 D164 3.06734 0.00143 0.00126 0.02609 0.02735 3.09469 D165 -1.13119 0.00095 0.00104 0.02403 0.02508 -1.10611 D166 -1.05897 0.00033 0.00091 0.01123 0.01216 -1.04681 D167 3.05422 -0.00138 0.00092 0.00865 0.00958 3.06380 D168 1.02107 0.00017 0.00079 0.01270 0.01349 1.03456 D169 3.10675 0.00001 0.00106 0.00965 0.01072 3.11747 D170 0.93675 -0.00169 0.00107 0.00707 0.00814 0.94489 D171 -1.09640 -0.00014 0.00094 0.01112 0.01205 -1.08434 D172 0.96539 0.00080 0.00108 0.01154 0.01263 0.97802 D173 -1.20460 -0.00091 0.00109 0.00895 0.01004 -1.19456 D174 3.04543 0.00064 0.00096 0.01300 0.01395 3.05939 D175 -2.93553 -0.00209 -0.00000 -0.01560 -0.01558 -2.95111 D176 -0.83857 0.00198 0.00010 -0.01112 -0.01104 -0.84961 D177 1.28092 0.00025 0.00005 -0.01170 -0.01165 1.26927 D178 -1.51047 -0.00058 0.00023 0.00404 0.00426 -1.50621 D179 2.71671 0.00056 0.00006 0.00659 0.00666 2.72337 D180 0.65162 -0.00004 0.00009 0.00595 0.00603 0.65766 D181 -2.54132 0.00274 -0.00028 0.03087 0.03059 -2.51072 D182 -0.42530 0.00010 -0.00090 0.02832 0.02742 -0.39787 D183 1.65197 0.00449 -0.00039 0.03103 0.03064 1.68261 D184 1.08184 -0.00092 -0.00006 -0.00329 -0.00337 1.07847 D185 -3.01782 0.00285 0.00029 -0.00311 -0.00284 -3.02066 D186 -0.98029 0.00036 0.00012 -0.00275 -0.00263 -0.98292 D187 0.93015 0.00155 -0.00075 -0.00510 -0.00587 0.92428 D188 3.05524 0.00023 -0.00095 -0.00788 -0.00883 3.04641 D189 -1.20343 0.00023 -0.00084 -0.00773 -0.00857 -1.21201 D190 -1.18238 0.00019 -0.00040 -0.00772 -0.00812 -1.19050 D191 0.94271 -0.00113 -0.00060 -0.01050 -0.01109 0.93163 D192 2.96722 -0.00113 -0.00048 -0.01035 -0.01083 2.95639 D193 3.03830 0.00198 -0.00055 -0.00516 -0.00572 3.03258 D194 -1.11979 0.00066 -0.00075 -0.00794 -0.00868 -1.12847 D195 0.90472 0.00066 -0.00063 -0.00779 -0.00843 0.89630 D196 -0.82953 -0.00114 0.00129 -0.01933 -0.01800 -0.84753 D197 -3.02592 0.00072 0.00107 -0.02001 -0.01894 -3.04486 D198 1.19982 0.00074 0.00010 -0.02101 -0.02092 1.17890 D199 -3.03883 -0.00256 0.00106 -0.01772 -0.01663 -3.05546 D200 1.04796 -0.00070 0.00083 -0.01840 -0.01757 1.03039 D201 -1.00948 -0.00068 -0.00014 -0.01940 -0.01956 -1.02904 D202 1.23428 -0.00124 0.00129 -0.01806 -0.01676 1.21752 D203 -0.96211 0.00062 0.00106 -0.01874 -0.01770 -0.97981 D204 -3.01956 0.00064 0.00009 -0.01974 -0.01968 -3.03924 D205 -1.39232 -0.00042 0.00068 -0.00150 -0.00079 -1.39311 D206 0.81049 -0.00004 0.00119 -0.00673 -0.00556 0.80493 D207 2.85699 -0.00065 0.00072 -0.00553 -0.00481 2.85218 D208 -0.97069 -0.00199 -0.00068 -0.01150 -0.01217 -0.98286 D209 3.10684 -0.00261 -0.00070 -0.01117 -0.01186 3.09498 D210 1.05645 -0.00177 -0.00065 -0.00951 -0.01016 1.04630 D211 -3.02333 0.00047 0.00009 -0.01359 -0.01350 -3.03683 D212 1.05420 -0.00016 0.00007 -0.01326 -0.01318 1.04101 D213 -0.99619 0.00068 0.00012 -0.01159 -0.01148 -1.00767 D214 1.14776 -0.00003 -0.00032 -0.01377 -0.01410 1.13366 D215 -1.05789 -0.00065 -0.00034 -0.01344 -0.01378 -1.07168 D216 -3.10828 0.00019 -0.00030 -0.01178 -0.01208 -3.12036 D217 1.30602 -0.00074 0.00112 -0.00600 -0.00486 1.30116 D218 -0.81175 0.00047 0.00090 -0.00390 -0.00298 -0.81473 D219 -2.88676 0.00019 0.00069 -0.00284 -0.00212 -2.88889 D220 -2.90104 -0.00165 0.00052 -0.00477 -0.00426 -2.90530 D221 1.26438 -0.00044 0.00030 -0.00266 -0.00238 1.26200 D222 -0.81064 -0.00072 0.00009 -0.00160 -0.00153 -0.81216 D223 -0.78585 -0.00099 0.00110 -0.00493 -0.00383 -0.78968 D224 -2.90361 0.00023 0.00088 -0.00283 -0.00195 -2.90556 D225 1.30456 -0.00005 0.00067 -0.00177 -0.00110 1.30346 D226 1.05570 -0.00182 -0.00045 -0.00697 -0.00745 1.04825 D227 -3.01683 0.00021 0.00001 -0.00512 -0.00513 -3.02195 D228 -0.96699 -0.00001 -0.00024 -0.00653 -0.00679 -0.97377 D229 -3.07883 -0.00356 -0.00025 -0.00639 -0.00666 -3.08549 D230 -0.86817 -0.00153 0.00021 -0.00454 -0.00433 -0.87250 D231 1.18167 -0.00175 -0.00004 -0.00595 -0.00599 1.17567 D232 -1.01487 -0.00183 -0.00038 -0.00892 -0.00931 -1.02418 D233 1.19578 0.00020 0.00008 -0.00707 -0.00699 1.18880 D234 -3.03756 -0.00002 -0.00017 -0.00848 -0.00865 -3.04621 D235 1.74091 -0.00015 0.00011 0.02778 0.02789 1.76880 D236 -0.39697 0.00187 0.00004 0.02529 0.02533 -0.37164 D237 -2.48892 -0.00055 0.00022 0.02610 0.02633 -2.46259 D238 -0.94761 0.00102 0.00135 -0.01701 -0.01561 -0.96321 D239 1.15982 -0.00090 0.00220 -0.01232 -0.01011 1.14972 D240 -3.03746 0.00015 0.00158 -0.00991 -0.00832 -3.04579 D241 3.04585 -0.00243 -0.00108 0.00757 0.00649 3.05234 D242 0.95017 0.00020 -0.00101 0.01467 0.01366 0.96383 D243 -1.14587 -0.00073 -0.00084 0.01092 0.01008 -1.13579 D244 0.78946 0.00002 -0.00224 0.03009 0.02784 0.81730 D245 -1.38329 0.00060 -0.00394 0.03062 0.02670 -1.35659 D246 2.82749 0.00031 -0.00242 0.02017 0.01775 2.84524 D247 2.97988 0.00142 -0.00231 0.01858 0.01623 2.99611 D248 0.80713 0.00201 -0.00401 0.01911 0.01509 0.82221 D249 -1.26528 0.00171 -0.00249 0.00865 0.00614 -1.25913 D250 -1.26815 -0.00026 -0.00178 0.03385 0.03207 -1.23607 D251 2.84229 0.00033 -0.00348 0.03439 0.03093 2.87322 D252 0.76988 0.00003 -0.00196 0.02393 0.02198 0.79187 D253 1.57506 -0.00137 -0.00259 0.24488 0.24225 1.81731 D254 -0.61657 -0.00033 -0.00282 0.25146 0.24873 -0.36784 D255 -2.63715 -0.00083 -0.00212 0.23992 0.23774 -2.39940 D256 1.70916 0.00117 0.00224 -0.03369 -0.03146 1.67770 D257 -0.45109 0.00028 0.00198 -0.03250 -0.03050 -0.48159 D258 -2.51432 -0.00051 0.00211 -0.03433 -0.03223 -2.54655 D259 -2.90651 0.00053 -0.00011 -0.03237 -0.03249 -2.93900 D260 -0.80180 -0.00134 0.00018 -0.03531 -0.03514 -0.83694 D261 1.29847 0.00097 0.00026 -0.03194 -0.03166 1.26681 D262 0.98743 0.00017 -0.00072 -0.01360 -0.01428 0.97314 D263 -3.11981 0.00067 0.00053 -0.01778 -0.01730 -3.13710 D264 -1.04679 0.00035 -0.00055 -0.01071 -0.01126 -1.05805 Item Value Threshold Converged? Maximum Force 0.040751 0.002500 NO RMS Force 0.004022 0.001667 NO Maximum Displacement 0.265580 0.010000 NO RMS Displacement 0.045084 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093547 0.718794 1.605340 2 6 0 -0.665365 -0.629454 1.523295 3 8 0 0.829063 0.773877 0.371528 4 6 0 -0.811200 1.971863 1.780302 5 8 0 -1.914237 -0.663288 2.231706 6 6 0 0.065903 -1.817446 2.155900 7 6 0 1.818584 1.749060 0.213122 8 6 0 -2.093655 1.702850 2.570192 9 8 0 -0.062612 3.050677 2.350604 10 6 0 -2.765348 0.432383 2.043258 11 8 0 1.417241 -1.950759 1.735918 12 8 0 2.811907 1.114573 -0.593398 13 6 0 1.294437 3.045196 -0.472338 14 8 0 -2.936634 2.843141 2.516691 15 8 0 -3.108223 0.663894 0.691533 16 6 0 1.785277 -3.185827 1.206346 17 6 0 4.008647 1.871353 -0.819858 18 6 0 2.384273 3.667448 -1.344841 19 8 0 0.141183 2.746663 -1.254466 20 6 0 -4.004322 -0.284309 0.102696 21 8 0 1.439607 -3.351273 -0.162710 22 6 0 3.303931 -3.340489 1.386557 23 6 0 3.760582 3.391258 -0.758007 24 6 0 5.148709 1.416726 0.089368 25 8 0 2.129734 5.058739 -1.455189 26 6 0 -3.708919 -0.366529 -1.403078 27 6 0 -5.449619 0.195146 0.294448 28 6 0 2.076904 -2.454374 -1.095711 29 6 0 3.997252 -2.327741 0.483126 30 8 0 3.649360 -3.161789 2.744911 31 8 0 4.704186 4.105832 -1.563272 32 8 0 5.620511 0.155875 -0.368299 33 8 0 -4.632724 -1.302006 -1.997057 34 6 0 -2.298183 -0.806767 -1.754939 35 6 0 -6.438908 -0.715335 -0.449147 36 8 0 -5.789087 0.347169 1.673364 37 6 0 3.610004 -2.595389 -0.973837 38 6 0 1.617647 -2.852338 -2.484274 39 8 0 5.424615 -2.361663 0.693293 40 6 0 -5.987956 -0.964045 -1.899780 41 8 0 -1.983682 -2.025002 -1.095003 42 8 0 -7.754024 -0.192835 -0.371139 43 8 0 4.330957 -1.796857 -1.893471 44 8 0 0.259227 -2.425121 -2.693323 45 8 0 -6.321116 0.204481 -2.636190 46 1 0 0.805127 0.700090 2.445672 47 1 0 -0.858604 -0.841881 0.472060 48 1 0 -1.100364 2.306468 0.784319 49 1 0 -0.501665 -2.722301 1.912985 50 1 0 0.058648 -1.689459 3.246585 51 1 0 2.244859 2.022137 1.193569 52 1 0 -1.836046 1.489967 3.623306 53 1 0 -0.070193 2.944424 3.315623 54 1 0 -3.663795 0.194885 2.621480 55 1 0 1.042731 3.756900 0.321396 56 1 0 -3.839355 2.542094 2.325583 57 1 0 1.257320 -4.003270 1.713777 58 1 0 4.300327 1.647698 -1.851660 59 1 0 2.336490 3.182644 -2.333429 60 1 0 -0.190437 3.602376 -1.572497 61 1 0 -3.845191 -1.274766 0.544270 62 1 0 3.569916 -4.356255 1.046877 63 1 0 3.796670 3.765383 0.277676 64 1 0 4.794462 1.364016 1.127929 65 1 0 5.968833 2.153993 0.051898 66 1 0 2.911090 5.430518 -1.899719 67 1 0 -3.862889 0.629075 -1.843120 68 1 0 -5.527419 1.203373 -0.125533 69 1 0 1.779924 -1.417709 -0.892534 70 1 0 3.666239 -1.324365 0.767680 71 1 0 4.619174 -3.095953 2.758906 72 1 0 5.500109 4.273834 -1.037801 73 1 0 5.882839 -0.421883 0.371056 74 1 0 -2.241599 -0.921148 -2.847289 75 1 0 -1.610769 0.002665 -1.469111 76 1 0 -6.439544 -1.703477 0.040825 77 1 0 -5.993912 -0.531662 2.033650 78 1 0 3.863702 -3.642853 -1.206781 79 1 0 1.697119 -3.942479 -2.590472 80 1 0 2.275225 -2.368639 -3.215912 81 1 0 5.811258 -2.871846 -0.040041 82 1 0 -6.519208 -1.833487 -2.311915 83 1 0 -1.101510 -2.297885 -1.424030 84 1 0 -7.965926 0.205467 -1.227469 85 1 0 4.591151 -0.961938 -1.447424 86 1 0 -0.058216 -2.851886 -3.503774 87 1 0 -6.041908 0.050307 -3.553696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0995285 0.0475303 0.0411344 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6947.3567401897 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32272440 A.U. after 11 cycles Convg = 0.4298D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023619870 RMS 0.002434840 Step number 48 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.89D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -59.38653 0.00001 0.00249 0.00282 0.00333 Eigenvalues --- 0.00377 0.00451 0.00487 0.00525 0.00538 Eigenvalues --- 0.00692 0.00726 0.00753 0.00906 0.00951 Eigenvalues --- 0.01088 0.01158 0.01220 0.01286 0.01299 Eigenvalues --- 0.01309 0.01327 0.01330 0.01346 0.01358 Eigenvalues --- 0.01398 0.01407 0.01465 0.01614 0.01703 Eigenvalues --- 0.01968 0.02322 0.02419 0.02631 0.02777 Eigenvalues --- 0.02897 0.02980 0.03060 0.03079 0.03279 Eigenvalues --- 0.03380 0.03555 0.04008 0.04076 0.04206 Eigenvalues --- 0.04331 0.04400 0.04466 0.04574 0.04587 Eigenvalues --- 0.04617 0.04644 0.04753 0.04802 0.04837 Eigenvalues --- 0.04915 0.04949 0.04978 0.05037 0.05107 Eigenvalues --- 0.05126 0.05184 0.05202 0.05269 0.05385 Eigenvalues --- 0.05524 0.05568 0.05654 0.05734 0.05807 Eigenvalues --- 0.05918 0.05957 0.05980 0.06069 0.06105 Eigenvalues --- 0.06175 0.06309 0.06350 0.06430 0.06489 Eigenvalues --- 0.06547 0.06608 0.06700 0.06778 0.06802 Eigenvalues --- 0.06883 0.06929 0.07003 0.07051 0.07202 Eigenvalues --- 0.07227 0.07326 0.07508 0.07803 0.07968 Eigenvalues --- 0.08084 0.08389 0.08676 0.09003 0.09048 Eigenvalues --- 0.09324 0.09602 0.10192 0.10391 0.10797 Eigenvalues --- 0.10971 0.11187 0.11292 0.11339 0.11555 Eigenvalues --- 0.11614 0.11713 0.12620 0.13263 0.13678 Eigenvalues --- 0.13742 0.13949 0.14262 0.14782 0.15200 Eigenvalues --- 0.15488 0.15788 0.15922 0.15994 0.15999 Eigenvalues --- 0.16003 0.16014 0.16016 0.16053 0.16091 Eigenvalues --- 0.16144 0.16182 0.16345 0.16595 0.16656 Eigenvalues --- 0.16898 0.16983 0.17092 0.17517 0.17645 Eigenvalues --- 0.18036 0.18268 0.18565 0.18778 0.18948 Eigenvalues --- 0.19497 0.19555 0.19772 0.19977 0.20248 Eigenvalues --- 0.20801 0.20890 0.21802 0.22071 0.22541 Eigenvalues --- 0.23268 0.23714 0.24616 0.25173 0.25548 Eigenvalues --- 0.25867 0.26172 0.26236 0.26589 0.26788 Eigenvalues --- 0.26950 0.26996 0.27056 0.27282 0.27387 Eigenvalues --- 0.27541 0.27635 0.27785 0.28297 0.28470 Eigenvalues --- 0.28646 0.30325 0.31528 0.32434 0.33985 Eigenvalues --- 0.34167 0.34204 0.34250 0.34264 0.34288 Eigenvalues --- 0.34290 0.34302 0.34320 0.34347 0.34365 Eigenvalues --- 0.34387 0.34394 0.34409 0.34430 0.34468 Eigenvalues --- 0.34507 0.34535 0.34569 0.34588 0.34595 Eigenvalues --- 0.34615 0.34643 0.34723 0.34764 0.34802 Eigenvalues --- 0.34887 0.35469 0.35972 0.37062 0.37576 Eigenvalues --- 0.37648 0.37943 0.38027 0.38623 0.38774 Eigenvalues --- 0.38880 0.38948 0.39287 0.40220 0.40653 Eigenvalues --- 0.41020 0.41171 0.41263 0.41353 0.41411 Eigenvalues --- 0.41448 0.41499 0.41677 0.41865 0.42011 Eigenvalues --- 0.42352 0.42574 0.44268 0.44903 0.47285 Eigenvalues --- 0.50617 0.51027 0.51083 0.51181 0.51236 Eigenvalues --- 0.51259 0.51336 0.51355 0.51364 0.51397 Eigenvalues --- 0.51431 0.51484 0.51548 0.52180 0.55991 Eigenvalues --- 0.75721 0.86910 2.24620 7.21176 16.87772 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 59.386533 Eigenvector: 1 R1 -0.03878 R2 0.03040 R3 -0.01395 R4 -0.01595 R5 -0.01200 R6 -0.04152 R7 -0.01399 R8 0.01195 R9 0.02621 R10 0.01138 R11 -0.01792 R12 -0.06388 R13 0.00906 R14 -0.00587 R15 -0.00389 R16 -0.03746 R17 -0.00877 R18 0.01493 R19 0.06982 R20 0.02949 R21 -0.00848 R22 -0.00238 R23 -0.03066 R24 0.02040 R25 -0.10649 R26 -0.04006 R27 -0.03519 R28 0.01057 R29 -0.01327 R30 0.00296 R31 -0.02377 R32 0.06920 R33 -0.01199 R34 0.01040 R35 0.01856 R36 0.02147 R37 -0.01749 R38 -0.03637 R39 -0.00518 R40 0.01141 R41 0.00440 R42 -0.03088 R43 -0.07342 R44 -0.00751 R45 0.03190 R46 -0.02255 R47 -0.00254 R48 0.00613 R49 0.00631 R50 0.01216 R51 -0.01106 R52 -0.00460 R53 0.02400 R54 0.00110 R55 0.01911 R56 0.02160 R57 -0.00210 R58 -0.01515 R59 0.02332 R60 -0.00659 R61 -0.02414 R62 0.01961 R63 0.01651 R64 -0.02051 R65 -0.04195 R66 0.01221 R67 -0.00486 R68 0.00299 R69 -0.01560 R70 0.01751 R71 0.06351 R72 -0.01230 R73 0.00481 R74 -0.02953 R75 0.14673 R76 0.03633 R77 0.00728 R78 0.06434 R79 -0.01709 R80 0.08366 R81 -0.01290 R82 -0.00625 R83 0.03966 R84 -0.02265 R85 0.01583 R86 0.03006 R87 -0.10748 R88 -0.00221 R89 0.00789 R90 0.01345 A1 -0.11748 A2 0.00099 A3 0.00574 A4 0.09955 A5 -0.01595 A6 0.02324 A7 0.04292 A8 -0.01034 A9 -0.00897 A10 0.05239 A11 -0.01515 A12 -0.06404 A13 0.24204 A14 0.00147 A15 0.02102 A16 -0.02164 A17 0.01638 A18 -0.02212 A19 0.00187 A20 -0.05358 A21 -0.15807 A22 -0.01400 A23 0.11349 A24 0.05605 A25 0.02119 A26 -0.01193 A27 -0.09008 A28 0.04313 A29 0.01715 A30 0.02033 A31 -0.01101 A32 0.01693 A33 -0.02666 A34 -0.00504 A35 0.03053 A36 0.03092 A37 -0.01040 A38 -0.01865 A39 0.00416 A40 0.04396 A41 -0.16588 A42 0.00216 A43 0.12465 A44 -0.01215 A45 0.00282 A46 0.16959 A47 0.01437 A48 -0.00789 A49 0.01385 A50 -0.00406 A51 -0.03837 A52 0.03182 A53 0.00593 A54 0.02625 A55 -0.21241 A56 -0.04414 A57 -0.00618 A58 0.04169 A59 0.00086 A60 0.00249 A61 0.00671 A62 -0.01652 A63 0.12832 A64 -0.04967 A65 -0.13112 A66 0.05053 A67 0.02232 A68 0.00885 A69 0.00464 A70 -0.01073 A71 -0.00433 A72 -0.00501 A73 0.00638 A74 0.00408 A75 0.06682 A76 -0.06577 A77 -0.00384 A78 0.03146 A79 -0.04382 A80 0.01784 A81 0.00075 A82 -0.02595 A83 0.01809 A84 0.00099 A85 -0.00330 A86 0.00342 A87 0.00609 A88 0.02038 A89 0.01454 A90 -0.01966 A91 -0.02689 A92 0.00590 A93 0.00561 A94 0.13905 A95 -0.01015 A96 -0.05792 A97 -0.06095 A98 -0.01632 A99 0.00311 A100 -0.01804 A101 -0.01796 A102 -0.07164 A103 0.02674 A104 0.05874 A105 -0.00600 A106 0.01181 A107 -0.00253 A108 -0.05240 A109 0.01356 A110 0.04289 A111 -0.01035 A112 0.00988 A113 -0.02460 A114 0.05003 A115 -0.01426 A116 -0.02147 A117 0.01376 A118 -0.00318 A119 0.04678 A120 0.01330 A121 -0.01162 A122 -0.06405 A123 -0.01960 A124 0.03520 A125 0.00574 A126 -0.01223 A127 -0.14930 A128 -0.01192 A129 -0.00126 A130 0.04039 A131 -0.01592 A132 -0.00809 A133 -0.01136 A134 -0.00215 A135 0.02748 A136 -0.08978 A137 0.00504 A138 0.07631 A139 -0.05812 A140 0.03964 A141 0.01750 A142 0.00961 A143 0.03825 A144 0.00129 A145 -0.05951 A146 0.00380 A147 0.00782 A148 0.08523 A149 0.00033 A150 -0.01054 A151 -0.02011 A152 -0.05747 A153 0.00270 A154 -0.07217 A155 -0.03135 A156 0.01155 A157 0.01431 A158 0.04115 A159 -0.01128 A160 -0.02750 A161 0.00003 A162 0.22988 A163 -0.02442 A164 -0.05344 A165 -0.04567 D1 -0.06444 D2 -0.15864 D3 -0.06227 D4 -0.02216 D5 -0.11636 D6 -0.01999 D7 0.01354 D8 -0.08065 D9 0.01571 D10 0.03699 D11 0.05485 D12 -0.02383 D13 -0.01519 D14 0.02515 D15 0.02625 D16 -0.09434 D17 -0.05400 D18 -0.05290 D19 -0.04101 D20 -0.00067 D21 0.00042 D22 0.01920 D23 0.06653 D24 0.01337 D25 0.05887 D26 0.10194 D27 0.06403 D28 -0.02459 D29 0.01848 D30 -0.01943 D31 -0.00842 D32 0.03465 D33 -0.00326 D34 -0.09984 D35 -0.10959 D36 -0.04549 D37 0.05617 D38 0.03880 D39 0.04599 D40 0.01306 D41 -0.00431 D42 0.00288 D43 0.01494 D44 -0.00242 D45 0.00476 D46 -0.02056 D47 0.01033 D48 -0.00652 D49 -0.00626 D50 0.07383 D51 -0.01545 D52 0.18213 D53 0.09435 D54 0.12464 D55 -0.00243 D56 -0.01032 D57 -0.03728 D58 0.08684 D59 0.04270 D60 0.05534 D61 0.01439 D62 -0.02975 D63 -0.01711 D64 0.02415 D65 -0.01999 D66 -0.00735 D67 -0.00642 D68 0.08995 D69 0.01537 D70 -0.01098 D71 0.08539 D72 0.01081 D73 -0.02313 D74 0.07324 D75 -0.00134 D76 0.00228 D77 0.01882 D78 0.02515 D79 -0.05563 D80 -0.01745 D81 0.04572 D82 -0.01612 D83 -0.04862 D84 -0.01923 D85 -0.00397 D86 -0.08918 D87 -0.02690 D88 0.00231 D89 -0.00101 D90 -0.00513 D91 0.01584 D92 0.01253 D93 0.00841 D94 0.01177 D95 0.00846 D96 0.00433 D97 0.00830 D98 -0.01770 D99 0.00115 D100 0.08943 D101 0.05034 D102 0.07404 D103 -0.05338 D104 -0.01550 D105 -0.02509 D106 0.04044 D107 0.03098 D108 0.04924 D109 -0.01795 D110 -0.02740 D111 -0.00915 D112 -0.01068 D113 -0.02014 D114 -0.00188 D115 0.02029 D116 0.03243 D117 0.02882 D118 -0.03146 D119 -0.01933 D120 -0.02293 D121 -0.01793 D122 -0.00580 D123 -0.00940 D124 -0.00992 D125 -0.01687 D126 0.01979 D127 -0.03348 D128 -0.04043 D129 -0.00377 D130 -0.03213 D131 -0.03908 D132 -0.00242 D133 -0.01819 D134 -0.00489 D135 -0.01024 D136 -0.00913 D137 0.00416 D138 -0.00118 D139 -0.00725 D140 0.00605 D141 0.00070 D142 0.00498 D143 -0.00649 D144 -0.00158 D145 0.02148 D146 0.00688 D147 0.01923 D148 -0.00136 D149 -0.01596 D150 -0.00362 D151 0.01282 D152 -0.00178 D153 0.01057 D154 0.03389 D155 0.04806 D156 0.03960 D157 -0.02721 D158 -0.01303 D159 -0.02149 D160 -0.00431 D161 0.00986 D162 0.00140 D163 -0.00122 D164 -0.01158 D165 0.00655 D166 0.00661 D167 0.04625 D168 0.00323 D169 0.00358 D170 0.04322 D171 0.00020 D172 -0.00432 D173 0.03533 D174 -0.00770 D175 0.01483 D176 -0.00780 D177 -0.00141 D178 0.00965 D179 -0.00671 D180 -0.00139 D181 -0.06800 D182 -0.02659 D183 -0.07171 D184 0.02228 D185 -0.03982 D186 0.00392 D187 -0.02772 D188 -0.01286 D189 -0.00274 D190 -0.00058 D191 0.01428 D192 0.02440 D193 -0.03104 D194 -0.01617 D195 -0.00605 D196 0.02118 D197 -0.03146 D198 -0.03079 D199 0.05950 D200 0.00686 D201 0.00754 D202 0.02986 D203 -0.02278 D204 -0.02211 D205 0.01123 D206 0.00024 D207 0.01554 D208 0.01494 D209 0.05766 D210 0.02495 D211 -0.01853 D212 0.02419 D213 -0.00852 D214 -0.00967 D215 0.03306 D216 0.00034 D217 0.03598 D218 0.00731 D219 0.00996 D220 0.02420 D221 -0.00448 D222 -0.00183 D223 0.02548 D224 -0.00320 D225 -0.00055 D226 0.01161 D227 0.02585 D228 0.00313 D229 0.01834 D230 0.03259 D231 0.00986 D232 0.00961 D233 0.02386 D234 0.00113 D235 -0.00953 D236 -0.03448 D237 0.00380 D238 -0.02860 D239 0.01081 D240 -0.00723 D241 0.03424 D242 -0.01026 D243 0.00581 D244 0.00705 D245 -0.01661 D246 -0.00153 D247 -0.03227 D248 -0.05594 D249 -0.04086 D250 0.02084 D251 -0.00283 D252 0.01225 D253 0.07968 D254 0.05537 D255 0.05861 D256 0.02196 D257 0.02653 D258 0.05032 D259 -0.01129 D260 0.03123 D261 -0.01524 D262 -0.01242 D263 -0.01502 D264 -0.01947 Cosine: 0.701 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.10211 -0.10211 Cosine: 1.000 > 0.970 Length: 0.994 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.04174255 RMS(Int)= 0.00081876 Iteration 2 RMS(Cart)= 0.00294741 RMS(Int)= 0.00007821 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00007821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007821 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92783 0.00077 0.00000 0.00183 0.00173 2.92956 R2 2.71642 -0.00164 -0.00011 -0.00347 -0.00358 2.71284 R3 2.93934 -0.00062 -0.00013 0.00008 -0.00016 2.93918 R4 2.08115 0.00042 0.00003 0.00023 0.00026 2.08141 R5 2.71403 0.00189 0.00000 -0.00030 -0.00028 2.71375 R6 2.89459 0.00377 -0.00002 0.00104 0.00102 2.89561 R7 2.05933 0.00031 0.00004 0.00006 0.00009 2.05943 R8 2.64239 -0.00279 -0.00019 -0.00467 -0.00487 2.63753 R9 2.89133 -0.00097 -0.00012 0.00097 0.00085 2.89219 R10 2.70532 -0.00039 -0.00003 0.00106 0.00103 2.70635 R11 2.05933 0.00070 0.00003 -0.00032 -0.00029 2.05904 R12 2.64588 0.00307 0.00015 0.00192 0.00217 2.64806 R13 2.68599 0.00179 0.00004 -0.00307 -0.00303 2.68296 R14 2.07001 0.00016 -0.00000 0.00115 0.00115 2.07115 R15 2.07528 0.00016 0.00002 -0.00012 -0.00009 2.07519 R16 2.69890 0.00096 0.00001 -0.00162 -0.00153 2.69737 R17 2.94249 0.00044 0.00003 0.00200 0.00206 2.94455 R18 2.08518 -0.00051 -0.00003 0.00038 0.00035 2.08553 R19 2.89253 -0.00220 -0.00006 -0.00033 -0.00029 2.89224 R20 2.68164 -0.00115 -0.00009 -0.00016 -0.00026 2.68138 R21 2.08790 0.00019 0.00004 -0.00045 -0.00041 2.08749 R22 1.83470 -0.00015 0.00000 -0.00031 -0.00031 1.83439 R23 2.67135 0.00146 -0.00009 0.00077 0.00069 2.67204 R24 2.06832 -0.00077 -0.00002 -0.00049 -0.00051 2.06781 R25 2.63296 0.00383 0.00016 -0.00184 -0.00168 2.63128 R26 2.70976 0.00068 0.00002 -0.00073 -0.00075 2.70900 R27 2.88838 0.00050 0.00005 -0.00158 -0.00154 2.88684 R28 2.69300 -0.00076 -0.00006 -0.00171 -0.00177 2.69123 R29 2.07000 0.00095 0.00005 0.00127 0.00133 2.07133 R30 1.83416 -0.00022 -0.00001 -0.00032 -0.00033 1.83383 R31 2.70489 0.00180 -0.00000 0.00226 0.00226 2.70715 R32 2.68659 -0.00175 -0.00010 -0.00197 -0.00207 2.68452 R33 2.90472 0.00041 -0.00005 0.00166 0.00160 2.90632 R34 2.07392 -0.00041 -0.00004 -0.00021 -0.00025 2.07366 R35 2.91256 -0.00065 -0.00004 0.00159 0.00146 2.91401 R36 2.88647 -0.00369 -0.00007 -0.00270 -0.00277 2.88370 R37 2.06984 0.00081 0.00005 -0.00008 -0.00003 2.06981 R38 2.87517 0.00108 0.00004 0.00249 0.00256 2.87773 R39 2.68092 0.00014 0.00000 -0.00085 -0.00085 2.68007 R40 2.08267 -0.00038 -0.00001 -0.00019 -0.00020 2.08247 R41 1.83543 -0.00010 -0.00001 0.00061 0.00060 1.83603 R42 2.90390 0.00138 0.00004 0.00456 0.00460 2.90851 R43 2.90030 0.00282 0.00009 0.00203 0.00212 2.90242 R44 2.07123 0.00027 -0.00000 0.00042 0.00042 2.07164 R45 2.72610 0.00180 -0.00002 -0.00035 -0.00036 2.72574 R46 2.87992 -0.00260 0.00006 -0.00152 -0.00147 2.87845 R47 2.67006 -0.00024 -0.00001 -0.00057 -0.00057 2.66948 R48 2.08548 -0.00011 -0.00001 -0.00007 -0.00007 2.08541 R49 2.70532 -0.00036 -0.00004 -0.00052 -0.00056 2.70476 R50 2.08206 -0.00040 -0.00001 -0.00036 -0.00037 2.08168 R51 2.68700 -0.00062 -0.00003 0.00102 0.00100 2.68800 R52 2.07602 0.00030 0.00002 -0.00075 -0.00073 2.07528 R53 2.08519 -0.00063 -0.00003 -0.00006 -0.00008 2.08511 R54 1.83833 -0.00014 -0.00001 0.00006 0.00004 1.83837 R55 2.72628 -0.00053 -0.00002 0.00129 0.00127 2.72756 R56 2.87076 -0.00175 0.00006 0.00046 0.00052 2.87128 R57 2.07747 0.00002 -0.00001 -0.00042 -0.00044 2.07703 R58 2.90342 0.00062 -0.00016 0.00103 0.00087 2.90430 R59 2.69891 -0.00071 0.00001 -0.00010 -0.00009 2.69882 R60 2.06919 0.00016 -0.00001 -0.00058 -0.00059 2.06860 R61 2.91847 0.00221 0.00010 -0.00078 -0.00068 2.91780 R62 2.86429 -0.00114 -0.00006 -0.00171 -0.00177 2.86252 R63 2.07367 -0.00049 -0.00001 0.00018 0.00017 2.07384 R64 2.89340 -0.00148 -0.00001 -0.00010 -0.00012 2.89328 R65 2.72716 0.00111 0.00009 0.00008 0.00017 2.72733 R66 2.06776 -0.00042 -0.00001 0.00071 0.00070 2.06846 R67 1.83709 0.00003 -0.00001 -0.00004 -0.00006 1.83703 R68 1.83005 -0.00014 -0.00001 0.00021 0.00020 1.83025 R69 1.84117 -0.00070 0.00012 -0.00199 -0.00187 1.83930 R70 2.64584 -0.00044 0.00011 -0.00160 -0.00150 2.64434 R71 2.68482 -0.00340 -0.00014 -0.00298 -0.00313 2.68170 R72 2.07828 0.00056 0.00007 -0.00024 -0.00017 2.07811 R73 2.07820 -0.00019 -0.00001 -0.00038 -0.00040 2.07780 R74 2.90892 -0.00146 0.00008 -0.01191 -0.01184 2.89709 R75 2.67823 -0.00230 -0.00002 0.00738 0.00736 2.68559 R76 2.08427 -0.00100 0.00009 0.00100 0.00109 2.08536 R77 1.83615 -0.00010 -0.00002 0.00051 0.00049 1.83664 R78 2.67458 -0.00201 -0.00007 0.00143 0.00136 2.67594 R79 2.08368 0.00053 0.00000 -0.00032 -0.00032 2.08336 R80 2.71984 -0.00386 -0.00021 -0.00078 -0.00099 2.71885 R81 2.07526 0.00053 0.00005 -0.00020 -0.00015 2.07511 R82 2.07153 0.00010 0.00001 -0.00028 -0.00027 2.07126 R83 1.83951 -0.00177 -0.00006 -0.00077 -0.00082 1.83869 R84 2.68497 0.00008 -0.00028 -0.00004 -0.00031 2.68466 R85 2.07699 -0.00075 0.00006 -0.00073 -0.00066 2.07633 R86 1.85246 -0.00120 -0.00004 0.00028 0.00024 1.85270 R87 1.82908 0.00329 -0.00005 0.00037 0.00032 1.82940 R88 1.85516 -0.00096 -0.00006 -0.00164 -0.00170 1.85346 R89 1.83189 -0.00065 -0.00004 -0.00032 -0.00036 1.83153 R90 1.83561 -0.00052 -0.00001 0.00024 0.00023 1.83583 A1 1.81165 0.00430 -0.00003 0.01127 0.01144 1.82309 A2 2.00654 0.00097 -0.00000 0.01144 0.01101 2.01755 A3 1.91997 0.00020 0.00004 -0.00835 -0.00818 1.91179 A4 1.94261 -0.00734 -0.00009 -0.00846 -0.00853 1.93408 A5 1.90178 0.00372 0.00005 -0.00238 -0.00242 1.89936 A6 1.87936 -0.00147 0.00004 -0.00390 -0.00374 1.87561 A7 2.00459 -0.00154 -0.00016 0.00530 0.00489 2.00948 A8 2.00336 0.00628 -0.00006 -0.01303 -0.01301 1.99034 A9 1.88344 -0.00334 -0.00008 0.00287 0.00280 1.88623 A10 1.76517 -0.00704 0.00011 0.00545 0.00571 1.77088 A11 1.89339 0.00248 0.00020 0.00017 0.00040 1.89380 A12 1.90908 0.00339 0.00003 -0.00050 -0.00054 1.90854 A13 2.07837 -0.00587 -0.00008 -0.02039 -0.02047 2.05789 A14 1.98666 -0.00086 -0.00016 0.00512 0.00459 1.99125 A15 1.92595 -0.00123 0.00002 -0.00167 -0.00154 1.92441 A16 1.87434 0.00146 0.00007 -0.00058 -0.00043 1.87391 A17 1.94457 0.00048 0.00011 0.00349 0.00376 1.94832 A18 1.87907 0.00072 0.00000 -0.00161 -0.00154 1.87752 A19 1.84570 -0.00043 -0.00002 -0.00577 -0.00586 1.83985 A20 2.03059 0.00218 -0.00002 0.00161 0.00137 2.03197 A21 1.98734 0.02362 -0.00065 0.00643 0.00576 1.99310 A22 1.87729 -0.00515 0.00002 0.00718 0.00718 1.88447 A23 1.89297 -0.00722 0.00008 -0.00186 -0.00177 1.89120 A24 1.92795 -0.00454 0.00022 -0.00122 -0.00106 1.92689 A25 1.88669 -0.00946 0.00025 -0.00767 -0.00742 1.87928 A26 1.88924 0.00200 0.00011 -0.00330 -0.00319 1.88605 A27 1.81969 0.00304 0.00006 -0.00478 -0.00464 1.81505 A28 1.97380 -0.00246 0.00008 0.00553 0.00581 1.97961 A29 1.92337 0.00049 -0.00004 -0.00307 -0.00316 1.92021 A30 1.93406 -0.00200 0.00005 -0.00066 -0.00092 1.93314 A31 1.92094 0.00249 -0.00004 0.00113 0.00118 1.92212 A32 1.89145 -0.00129 -0.00009 0.00161 0.00148 1.89293 A33 1.91350 0.00181 -0.00018 0.00550 0.00514 1.91864 A34 1.91471 0.00038 -0.00028 0.00114 0.00094 1.91564 A35 1.90765 -0.00162 0.00009 -0.00092 -0.00081 1.90684 A36 1.97501 -0.00194 0.00006 -0.00143 -0.00132 1.97370 A37 1.84473 0.00062 0.00003 0.00070 0.00078 1.84550 A38 1.90632 0.00069 0.00030 -0.00512 -0.00485 1.90147 A39 1.88537 -0.00019 -0.00005 0.00059 0.00055 1.88591 A40 1.91393 -0.00180 -0.00013 0.00114 0.00102 1.91495 A41 1.98701 0.00644 0.00015 -0.00036 -0.00023 1.98678 A42 1.83183 0.00046 0.00000 -0.00032 -0.00031 1.83152 A43 1.87516 -0.00405 -0.00016 -0.00176 -0.00196 1.87319 A44 1.93741 0.00017 0.00004 0.00020 0.00028 1.93769 A45 1.91941 -0.00110 0.00010 0.00119 0.00130 1.92071 A46 2.03374 -0.00531 -0.00049 0.03310 0.03261 2.06635 A47 2.02104 0.00064 -0.00003 -0.00756 -0.00815 2.01289 A48 1.92853 0.00073 -0.00002 -0.00347 -0.00392 1.92461 A49 1.91733 0.00005 0.00015 0.00207 0.00233 1.91966 A50 1.87465 -0.00039 -0.00007 0.00178 0.00185 1.87649 A51 1.92731 0.00045 0.00005 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0.00448 -3.02482 D142 2.99716 0.00011 0.00015 -0.01109 -0.01104 2.98613 D143 0.86683 -0.00013 0.00009 -0.00630 -0.00609 0.86073 D144 -1.23020 0.00007 0.00015 -0.00784 -0.00771 -1.23791 D145 -3.12078 0.00031 0.00037 0.01257 0.01294 -3.10784 D146 1.04973 0.00163 0.00046 0.01556 0.01602 1.06575 D147 -1.04872 0.00049 0.00034 0.01595 0.01628 -1.03244 D148 -1.04681 0.00009 0.00050 0.01467 0.01518 -1.03163 D149 3.12371 0.00141 0.00059 0.01767 0.01825 -3.14123 D150 1.02526 0.00027 0.00047 0.01805 0.01852 1.04378 D151 1.07567 -0.00058 0.00052 0.01441 0.01493 1.09060 D152 -1.03701 0.00074 0.00061 0.01740 0.01801 -1.01900 D153 -3.13545 -0.00040 0.00049 0.01779 0.01827 -3.11718 D154 3.03778 -0.00013 -0.00026 0.00198 0.00170 3.03948 D155 -1.03771 -0.00099 -0.00041 -0.00350 -0.00391 -1.04162 D156 0.96789 -0.00052 -0.00028 0.00133 0.00104 0.96894 D157 0.97247 0.00053 -0.00007 -0.00320 -0.00330 0.96917 D158 -3.10302 -0.00032 -0.00023 -0.00867 -0.00891 -3.11193 D159 -1.09742 0.00014 -0.00010 -0.00385 -0.00395 -1.10137 D160 -1.11701 0.00037 -0.00017 -0.00275 -0.00294 -1.11995 D161 1.09069 -0.00048 -0.00033 -0.00823 -0.00855 1.08214 D162 3.09629 -0.00002 -0.00020 -0.00340 -0.00359 3.09269 D163 1.00541 0.00077 0.00099 -0.01518 -0.01420 0.99121 D164 3.09469 -0.00001 0.00124 -0.01378 -0.01254 3.08214 D165 -1.10611 0.00008 0.00114 -0.01522 -0.01408 -1.12020 D166 -1.04681 0.00008 0.00055 -0.01679 -0.01621 -1.06302 D167 3.06380 -0.00147 0.00044 -0.01432 -0.01387 3.04993 D168 1.03456 -0.00016 0.00061 -0.02386 -0.02324 1.01132 D169 3.11747 0.00020 0.00049 -0.01324 -0.01273 3.10474 D170 0.94489 -0.00135 0.00037 -0.01077 -0.01039 0.93450 D171 -1.08434 -0.00004 0.00055 -0.02031 -0.01977 -1.10411 D172 0.97802 0.00073 0.00057 -0.01833 -0.01775 0.96027 D173 -1.19456 -0.00082 0.00046 -0.01586 -0.01541 -1.20997 D174 3.05939 0.00050 0.00063 -0.02541 -0.02478 3.03461 D175 -2.95111 -0.00115 -0.00071 0.01438 0.01370 -2.93741 D176 -0.84961 0.00099 -0.00050 0.00640 0.00587 -0.84375 D177 1.26927 0.00024 -0.00053 0.00962 0.00909 1.27836 D178 -1.50621 -0.00075 0.00019 -0.00541 -0.00533 -1.51154 D179 2.72337 0.00074 0.00030 -0.00567 -0.00523 2.71814 D180 0.65766 -0.00006 0.00027 -0.00504 -0.00478 0.65287 D181 -2.51072 0.00225 0.00139 -0.00296 -0.00156 -2.51229 D182 -0.39787 0.00005 0.00125 -0.00415 -0.00291 -0.40078 D183 1.68261 0.00352 0.00139 -0.00232 -0.00093 1.68168 D184 1.07847 -0.00072 -0.00015 -0.00992 -0.01011 1.06836 D185 -3.02066 0.00149 -0.00013 -0.00880 -0.00895 -3.02961 D186 -0.98292 0.00004 -0.00012 -0.01110 -0.01124 -0.99415 D187 0.92428 0.00102 -0.00027 -0.00547 -0.00575 0.91853 D188 3.04641 -0.00002 -0.00040 -0.00536 -0.00577 3.04064 D189 -1.21201 0.00012 -0.00039 -0.00335 -0.00376 -1.21576 D190 -1.19050 0.00025 -0.00037 -0.00536 -0.00571 -1.19621 D191 0.93163 -0.00079 -0.00050 -0.00525 -0.00573 0.92589 D192 2.95639 -0.00066 -0.00049 -0.00325 -0.00372 2.95267 D193 3.03258 0.00144 -0.00026 -0.00567 -0.00594 3.02665 D194 -1.12847 0.00040 -0.00040 -0.00556 -0.00596 -1.13444 D195 0.89630 0.00054 -0.00038 -0.00356 -0.00395 0.89235 D196 -0.84753 -0.00081 -0.00082 -0.01186 -0.01266 -0.86019 D197 -3.04486 0.00124 -0.00086 -0.00278 -0.00361 -3.04847 D198 1.17890 0.00030 -0.00095 -0.02952 -0.03046 1.14844 D199 -3.05546 -0.00189 -0.00076 -0.00664 -0.00739 -3.06286 D200 1.03039 0.00016 -0.00080 0.00245 0.00165 1.03204 D201 -1.02904 -0.00078 -0.00089 -0.02429 -0.02519 -1.05423 D202 1.21752 -0.00092 -0.00076 -0.00938 -0.01014 1.20738 D203 -0.97981 0.00114 -0.00081 -0.00029 -0.00110 -0.98090 D204 -3.03924 0.00020 -0.00090 -0.02704 -0.02794 -3.06718 D205 -1.39311 -0.00024 -0.00004 -0.01068 -0.01071 -1.40383 D206 0.80493 -0.00004 -0.00025 -0.01543 -0.01568 0.78925 D207 2.85218 -0.00054 -0.00022 -0.01498 -0.01520 2.83698 D208 -0.98286 -0.00124 -0.00055 0.01445 0.01391 -0.96895 D209 3.09498 -0.00126 -0.00054 0.01618 0.01566 3.11064 D210 1.04630 -0.00093 -0.00046 0.01867 0.01821 1.06451 D211 -3.03683 -0.00004 -0.00061 0.01578 0.01517 -3.02166 D212 1.04101 -0.00005 -0.00060 0.01752 0.01692 1.05793 D213 -1.00767 0.00027 -0.00052 0.02000 0.01947 -0.98820 D214 1.13366 -0.00020 -0.00064 0.01868 0.01803 1.15169 D215 -1.07168 -0.00021 -0.00063 0.02041 0.01978 -1.05190 D216 -3.12036 0.00011 -0.00055 0.02290 0.02233 -3.09803 D217 1.30116 -0.00064 -0.00022 -0.01505 -0.01525 1.28591 D218 -0.81473 0.00007 -0.00014 -0.01543 -0.01555 -0.83027 D219 -2.88889 -0.00008 -0.00010 -0.01784 -0.01792 -2.90681 D220 -2.90530 -0.00057 -0.00019 -0.01078 -0.01099 -2.91630 D221 1.26200 0.00015 -0.00011 -0.01116 -0.01129 1.25071 D222 -0.81216 -0.00001 -0.00007 -0.01357 -0.01366 -0.82582 D223 -0.78968 -0.00075 -0.00017 -0.01581 -0.01599 -0.80567 D224 -2.90556 -0.00003 -0.00009 -0.01619 -0.01628 -2.92185 D225 1.30346 -0.00019 -0.00005 -0.01860 -0.01866 1.28480 D226 1.04825 -0.00124 -0.00034 0.00134 0.00098 1.04923 D227 -3.02195 -0.00026 -0.00023 -0.00283 -0.00308 -3.02503 D228 -0.97377 -0.00022 -0.00031 -0.00208 -0.00240 -0.97617 D229 -3.08549 -0.00200 -0.00030 -0.00156 -0.00187 -3.08736 D230 -0.87250 -0.00102 -0.00020 -0.00573 -0.00593 -0.87844 D231 1.17567 -0.00099 -0.00027 -0.00498 -0.00525 1.17042 D232 -1.02418 -0.00106 -0.00042 0.00669 0.00626 -1.01793 D233 1.18880 -0.00008 -0.00032 0.00251 0.00219 1.19099 D234 -3.04621 -0.00005 -0.00039 0.00327 0.00288 -3.04333 D235 1.76880 0.00027 0.00127 0.02487 0.02612 1.79492 D236 -0.37164 0.00115 0.00115 0.02988 0.03106 -0.34058 D237 -2.46259 -0.00029 0.00120 0.02872 0.02991 -2.43268 D238 -0.96321 0.00106 -0.00071 -0.01007 -0.01078 -0.97399 D239 1.14972 -0.00097 -0.00046 -0.00919 -0.00965 1.14007 D240 -3.04579 0.00013 -0.00038 -0.01090 -0.01123 -3.05702 D241 3.05234 -0.00187 0.00030 -0.02378 -0.02348 3.02886 D242 0.96383 0.00018 0.00062 -0.02790 -0.02728 0.93655 D243 -1.13579 -0.00082 0.00046 -0.02542 -0.02496 -1.16075 D244 0.81730 -0.00022 0.00127 0.01896 0.02024 0.83755 D245 -1.35659 -0.00046 0.00121 0.00366 0.00491 -1.35168 D246 2.84524 0.00018 0.00081 0.02355 0.02436 2.86960 D247 2.99611 0.00111 0.00074 0.01374 0.01448 3.01059 D248 0.82221 0.00086 0.00069 -0.00156 -0.00085 0.82137 D249 -1.25913 0.00150 0.00028 0.01833 0.01860 -1.24054 D250 -1.23607 -0.00030 0.00146 0.02806 0.02951 -1.20656 D251 2.87322 -0.00055 0.00141 0.01276 0.01418 2.88740 D252 0.79187 0.00009 0.00100 0.03265 0.03362 0.82549 D253 1.81731 -0.00258 0.01102 -0.00472 0.00623 1.82354 D254 -0.36784 -0.00200 0.01132 0.00394 0.01526 -0.35257 D255 -2.39940 -0.00160 0.01082 0.00968 0.02056 -2.37884 D256 1.67770 0.00032 -0.00143 0.02337 0.02192 1.69962 D257 -0.48159 0.00004 -0.00139 0.02376 0.02239 -0.45920 D258 -2.54655 -0.00060 -0.00147 0.02161 0.02014 -2.52641 D259 -2.93900 0.00041 -0.00148 0.03107 0.02959 -2.90941 D260 -0.83694 -0.00087 -0.00160 0.03039 0.02879 -0.80815 D261 1.26681 0.00065 -0.00144 0.03064 0.02920 1.29601 D262 0.97314 0.00055 -0.00065 0.01657 0.01594 0.98908 D263 -3.13710 0.00088 -0.00079 0.02198 0.02110 -3.11601 D264 -1.05805 0.00010 -0.00051 0.00808 0.00765 -1.05040 Item Value Threshold Converged? Maximum Force 0.023620 0.002500 NO RMS Force 0.002435 0.001667 NO Maximum Displacement 0.288704 0.010000 NO RMS Displacement 0.042300 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095237 0.709125 1.592556 2 6 0 -0.646668 -0.650767 1.532845 3 8 0 0.789059 0.794178 0.338664 4 6 0 -0.806416 1.957470 1.811075 5 8 0 -1.898459 -0.694029 2.235266 6 6 0 0.113226 -1.805884 2.193289 7 6 0 1.786481 1.761740 0.208262 8 6 0 -2.093012 1.670406 2.588656 9 8 0 -0.051287 3.015585 2.412074 10 6 0 -2.755032 0.399557 2.050956 11 8 0 1.438960 -1.978823 1.715539 12 8 0 2.755514 1.146401 -0.640129 13 6 0 1.276903 3.096840 -0.412854 14 8 0 -2.944974 2.804119 2.541651 15 8 0 -3.091906 0.639968 0.698897 16 6 0 1.790417 -3.210294 1.168943 17 6 0 3.967254 1.889295 -0.826776 18 6 0 2.350132 3.704986 -1.313994 19 8 0 0.082933 2.864672 -1.153597 20 6 0 -3.983804 -0.303836 0.093928 21 8 0 1.451298 -3.347261 -0.203757 22 6 0 3.308149 -3.379800 1.350794 23 6 0 3.736358 3.412281 -0.755682 24 6 0 5.077641 1.408897 0.103227 25 8 0 2.109815 5.098661 -1.420292 26 6 0 -3.684254 -0.370767 -1.414271 27 6 0 -5.431934 0.168260 0.291462 28 6 0 2.096952 -2.435188 -1.115774 29 6 0 4.001206 -2.333859 0.487170 30 8 0 3.648177 -3.251644 2.715888 31 8 0 4.669331 4.120207 -1.578490 32 8 0 5.577647 0.175437 -0.398641 33 8 0 -4.616174 -1.288754 -2.024283 34 6 0 -2.279291 -0.825856 -1.771490 35 6 0 -6.416568 -0.736853 -0.465696 36 8 0 -5.772499 0.292662 1.672825 37 6 0 3.629511 -2.565020 -0.979988 38 6 0 1.653933 -2.819667 -2.512367 39 8 0 5.426771 -2.363096 0.710457 40 6 0 -5.968216 -0.944395 -1.916977 41 8 0 -1.982173 -2.052079 -1.121935 42 8 0 -7.739043 -0.223794 -0.379075 43 8 0 4.348139 -1.730895 -1.870491 44 8 0 0.289696 -2.412599 -2.720148 45 8 0 -6.316102 0.244852 -2.611919 46 1 0 0.835603 0.689317 2.407798 47 1 0 -0.829209 -0.890612 0.485554 48 1 0 -1.092397 2.328348 0.827262 49 1 0 -0.469054 -2.722464 2.044751 50 1 0 0.170559 -1.610030 3.272303 51 1 0 2.230317 1.982119 1.194372 52 1 0 -1.841311 1.454356 3.642326 53 1 0 -0.059947 2.882811 3.373628 54 1 0 -3.654360 0.153072 2.623506 55 1 0 1.084759 3.792353 0.412236 56 1 0 -3.839585 2.502501 2.317125 57 1 0 1.249996 -4.029271 1.660231 58 1 0 4.278839 1.672264 -1.854146 59 1 0 2.274427 3.218364 -2.299822 60 1 0 -0.222774 3.740186 -1.443422 61 1 0 -3.821643 -1.298566 0.525223 62 1 0 3.573263 -4.381765 0.971839 63 1 0 3.799163 3.784141 0.279330 64 1 0 4.686658 1.305568 1.124246 65 1 0 5.889351 2.155800 0.130387 66 1 0 2.888458 5.461806 -1.876611 67 1 0 -3.822818 0.632703 -1.840783 68 1 0 -5.515819 1.181812 -0.113443 69 1 0 1.793988 -1.401609 -0.905358 70 1 0 3.651220 -1.343228 0.794212 71 1 0 4.617377 -3.179001 2.735501 72 1 0 5.476030 4.282848 -1.067778 73 1 0 5.820731 -0.432936 0.321174 74 1 0 -2.220229 -0.933194 -2.864331 75 1 0 -1.581174 -0.028760 -1.477846 76 1 0 -6.390372 -1.741048 -0.008883 77 1 0 -5.985088 -0.591466 2.015944 78 1 0 3.897262 -3.601808 -1.242307 79 1 0 1.754148 -3.906324 -2.634682 80 1 0 2.303826 -2.312139 -3.234456 81 1 0 5.822947 -2.826004 -0.048142 82 1 0 -6.509294 -1.794710 -2.354516 83 1 0 -1.113578 -2.340755 -1.473231 84 1 0 -7.967797 0.184340 -1.226584 85 1 0 4.615794 -0.912062 -1.401600 86 1 0 -0.028005 -2.851742 -3.523625 87 1 0 -6.057277 0.114602 -3.539184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0987859 0.0477671 0.0412379 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6948.3082101734 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32250017 A.U. after 11 cycles Convg = 0.4159D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.029086736 RMS 0.002524536 Step number 49 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.36D-01 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- -62.91642 0.00002 0.00199 0.00259 0.00306 Eigenvalues --- 0.00334 0.00453 0.00487 0.00513 0.00536 Eigenvalues --- 0.00685 0.00715 0.00736 0.00908 0.00949 Eigenvalues --- 0.01112 0.01149 0.01208 0.01285 0.01300 Eigenvalues --- 0.01308 0.01328 0.01332 0.01347 0.01357 Eigenvalues --- 0.01387 0.01398 0.01466 0.01620 0.01706 Eigenvalues --- 0.01971 0.02319 0.02414 0.02642 0.02793 Eigenvalues --- 0.02893 0.02973 0.03061 0.03085 0.03283 Eigenvalues --- 0.03382 0.03599 0.03977 0.04087 0.04197 Eigenvalues --- 0.04344 0.04416 0.04479 0.04579 0.04589 Eigenvalues --- 0.04635 0.04647 0.04746 0.04815 0.04868 Eigenvalues --- 0.04920 0.04959 0.04988 0.05046 0.05121 Eigenvalues --- 0.05152 0.05193 0.05234 0.05272 0.05378 Eigenvalues --- 0.05522 0.05562 0.05679 0.05787 0.05811 Eigenvalues --- 0.05913 0.05954 0.05979 0.06066 0.06110 Eigenvalues --- 0.06180 0.06310 0.06352 0.06424 0.06484 Eigenvalues --- 0.06535 0.06620 0.06723 0.06777 0.06812 Eigenvalues --- 0.06869 0.06935 0.06983 0.07018 0.07204 Eigenvalues --- 0.07244 0.07330 0.07518 0.07833 0.07959 Eigenvalues --- 0.08085 0.08387 0.08666 0.08991 0.09073 Eigenvalues --- 0.09344 0.09688 0.10258 0.10367 0.10783 Eigenvalues --- 0.10924 0.11189 0.11269 0.11281 0.11610 Eigenvalues --- 0.11628 0.11732 0.12563 0.13311 0.13633 Eigenvalues --- 0.13749 0.13949 0.14283 0.14830 0.15301 Eigenvalues --- 0.15561 0.15792 0.15910 0.15995 0.15999 Eigenvalues --- 0.16003 0.16014 0.16028 0.16045 0.16101 Eigenvalues --- 0.16147 0.16174 0.16361 0.16601 0.16641 Eigenvalues --- 0.16906 0.17031 0.17187 0.17508 0.17682 Eigenvalues --- 0.18014 0.18471 0.18569 0.18926 0.19025 Eigenvalues --- 0.19498 0.19600 0.19908 0.19950 0.20267 Eigenvalues --- 0.20819 0.21381 0.21792 0.22149 0.22545 Eigenvalues --- 0.23256 0.23784 0.24605 0.25177 0.25542 Eigenvalues --- 0.25900 0.26182 0.26567 0.26635 0.26805 Eigenvalues --- 0.26952 0.26994 0.27093 0.27294 0.27447 Eigenvalues --- 0.27536 0.27608 0.27810 0.28299 0.28494 Eigenvalues --- 0.29145 0.30315 0.31879 0.32789 0.34008 Eigenvalues --- 0.34166 0.34205 0.34253 0.34262 0.34288 Eigenvalues --- 0.34290 0.34308 0.34326 0.34345 0.34368 Eigenvalues --- 0.34390 0.34407 0.34409 0.34435 0.34485 Eigenvalues --- 0.34507 0.34544 0.34568 0.34588 0.34595 Eigenvalues --- 0.34618 0.34655 0.34723 0.34764 0.34815 Eigenvalues --- 0.34887 0.35467 0.36338 0.37021 0.37541 Eigenvalues --- 0.37688 0.37960 0.38036 0.38605 0.38775 Eigenvalues --- 0.38884 0.38971 0.39300 0.40226 0.40701 Eigenvalues --- 0.41027 0.41171 0.41273 0.41381 0.41425 Eigenvalues --- 0.41493 0.41625 0.41725 0.41899 0.42165 Eigenvalues --- 0.42408 0.42611 0.44309 0.46569 0.48651 Eigenvalues --- 0.50559 0.51027 0.51083 0.51180 0.51229 Eigenvalues --- 0.51282 0.51337 0.51363 0.51367 0.51397 Eigenvalues --- 0.51461 0.51544 0.51929 0.52297 0.55773 Eigenvalues --- 0.77613 0.86961 2.63070 7.52713 16.74196 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 62.916423 Eigenvector: 1 R1 -0.03935 R2 0.03049 R3 -0.01457 R4 -0.01604 R5 -0.01110 R6 -0.04056 R7 -0.01405 R8 0.01099 R9 0.02623 R10 0.01140 R11 -0.01793 R12 -0.06330 R13 0.01022 R14 -0.00594 R15 -0.00389 R16 -0.03748 R17 -0.00881 R18 0.01495 R19 0.07000 R20 0.02960 R21 -0.00852 R22 -0.00247 R23 -0.03068 R24 0.02041 R25 -0.10666 R26 -0.04031 R27 -0.03549 R28 0.01044 R29 -0.01317 R30 0.00294 R31 -0.02346 R32 0.06975 R33 -0.01204 R34 0.01039 R35 0.01864 R36 0.02008 R37 -0.01740 R38 -0.03657 R39 -0.00518 R40 0.01144 R41 0.00441 R42 -0.03106 R43 -0.07332 R44 -0.00749 R45 0.03358 R46 -0.02432 R47 -0.00262 R48 0.00618 R49 0.00627 R50 0.01219 R51 -0.01145 R52 -0.00452 R53 0.02414 R54 0.00105 R55 0.01939 R56 0.02097 R57 -0.00210 R58 -0.01502 R59 0.02337 R60 -0.00667 R61 -0.02365 R62 0.01961 R63 0.01660 R64 -0.02173 R65 -0.04219 R66 0.01223 R67 -0.00491 R68 0.00297 R69 -0.01615 R70 0.01731 R71 0.06296 R72 -0.01219 R73 0.00484 R74 -0.03108 R75 0.14832 R76 0.03646 R77 0.00741 R78 0.06459 R79 -0.01713 R80 0.08328 R81 -0.01290 R82 -0.00631 R83 0.03956 R84 -0.02274 R85 0.01569 R86 0.03012 R87 -0.10774 R88 -0.00261 R89 0.00775 R90 0.01349 A1 -0.11929 A2 0.00136 A3 0.00598 A4 0.09958 A5 -0.01382 A6 0.02297 A7 0.04371 A8 -0.00866 A9 -0.01144 A10 0.05086 A11 -0.01438 A12 -0.06353 A13 0.24541 A14 0.00054 A15 0.02098 A16 -0.02117 A17 0.01661 A18 -0.02174 A19 0.00168 A20 -0.05414 A21 -0.14995 A22 -0.01633 A23 0.11177 A24 0.05676 A25 0.01655 A26 -0.01145 A27 -0.09037 A28 0.04285 A29 0.01748 A30 0.01965 A31 -0.01003 A32 0.01653 A33 -0.02608 A34 -0.00498 A35 0.03018 A36 0.03056 A37 -0.01041 A38 -0.01857 A39 0.00415 A40 0.04395 A41 -0.16595 A42 0.00259 A43 0.12515 A44 -0.01247 A45 0.00230 A46 0.17147 A47 0.01486 A48 -0.00769 A49 0.01404 A50 -0.00437 A51 -0.03894 A52 0.03218 A53 0.00600 A54 0.02644 A55 -0.21405 A56 -0.04490 A57 -0.00582 A58 0.04212 A59 0.00078 A60 0.00361 A61 0.00521 A62 -0.01678 A63 0.12813 A64 -0.04948 A65 -0.13014 A66 0.05050 A67 0.02176 A68 0.00927 A69 0.00452 A70 -0.01090 A71 -0.00419 A72 -0.00540 A73 0.00650 A74 0.00407 A75 0.06823 A76 -0.06705 A77 -0.00377 A78 0.03136 A79 -0.04424 A80 0.01806 A81 -0.00050 A82 -0.02506 A83 0.01779 A84 0.00071 A85 -0.00395 A86 0.00346 A87 0.00627 A88 0.01979 A89 0.01485 A90 -0.01960 A91 -0.02706 A92 0.00636 A93 0.00549 A94 0.13639 A95 -0.00949 A96 -0.05764 A97 -0.05980 A98 -0.01544 A99 0.00295 A100 -0.01811 A101 -0.01802 A102 -0.07189 A103 0.02677 A104 0.05847 A105 -0.00588 A106 0.01220 A107 -0.00249 A108 -0.05255 A109 0.01380 A110 0.04276 A111 -0.01047 A112 0.01004 A113 -0.02450 A114 0.05061 A115 -0.01440 A116 -0.02250 A117 0.01394 A118 -0.00295 A119 0.04701 A120 0.01289 A121 -0.01171 A122 -0.06397 A123 -0.01955 A124 0.03546 A125 0.00571 A126 -0.01231 A127 -0.14941 A128 -0.01211 A129 -0.00285 A130 0.04082 A131 -0.01542 A132 -0.00772 A133 -0.01094 A134 -0.00234 A135 0.02771 A136 -0.08904 A137 0.00511 A138 0.07547 A139 -0.05872 A140 0.04074 A141 0.01770 A142 0.00981 A143 0.03935 A144 0.00076 A145 -0.06084 A146 0.00418 A147 0.00806 A148 0.08552 A149 0.00034 A150 -0.01050 A151 -0.02001 A152 -0.05786 A153 0.00271 A154 -0.07239 A155 -0.03121 A156 0.01240 A157 0.01445 A158 0.04012 A159 -0.01116 A160 -0.02766 A161 -0.00018 A162 0.23108 A163 -0.02479 A164 -0.05311 A165 -0.04605 D1 -0.06181 D2 -0.15497 D3 -0.05969 D4 -0.02191 D5 -0.11507 D6 -0.01979 D7 0.01397 D8 -0.07919 D9 0.01609 D10 0.03748 D11 0.05488 D12 -0.02324 D13 -0.01454 D14 0.02575 D15 0.02687 D16 -0.09468 D17 -0.05440 D18 -0.05328 D19 -0.04094 D20 -0.00065 D21 0.00047 D22 0.01858 D23 0.06772 D24 0.01466 D25 0.06145 D26 0.10264 D27 0.06553 D28 -0.02192 D29 0.01926 D30 -0.01784 D31 -0.00573 D32 0.03546 D33 -0.00164 D34 -0.09627 D35 -0.10767 D36 -0.04368 D37 0.05590 D38 0.03862 D39 0.04593 D40 0.01294 D41 -0.00434 D42 0.00297 D43 0.01477 D44 -0.00250 D45 0.00480 D46 -0.02030 D47 0.00989 D48 -0.00657 D49 -0.00524 D50 0.07542 D51 -0.01432 D52 0.18383 D53 0.09802 D54 0.12551 D55 -0.00310 D56 -0.01012 D57 -0.03684 D58 0.08793 D59 0.04337 D60 0.05609 D61 0.01437 D62 -0.03019 D63 -0.01747 D64 0.02473 D65 -0.01983 D66 -0.00711 D67 -0.00683 D68 0.08935 D69 0.01532 D70 -0.01102 D71 0.08516 D72 0.01114 D73 -0.02332 D74 0.07286 D75 -0.00116 D76 0.00252 D77 0.01843 D78 0.02506 D79 -0.05435 D80 -0.01568 D81 0.04715 D82 -0.01165 D83 -0.04379 D84 -0.01587 D85 -0.00337 D86 -0.08754 D87 -0.02640 D88 0.00289 D89 -0.00074 D90 -0.00483 D91 0.01615 D92 0.01253 D93 0.00844 D94 0.01219 D95 0.00856 D96 0.00447 D97 0.00821 D98 -0.01776 D99 0.00121 D100 0.08971 D101 0.05076 D102 0.07455 D103 -0.05298 D104 -0.01554 D105 -0.02396 D106 0.04102 D107 0.03114 D108 0.04941 D109 -0.01770 D110 -0.02759 D111 -0.00932 D112 -0.00996 D113 -0.01984 D114 -0.00157 D115 0.01989 D116 0.03239 D117 0.02867 D118 -0.03204 D119 -0.01953 D120 -0.02325 D121 -0.01828 D122 -0.00577 D123 -0.00950 D124 -0.01002 D125 -0.01694 D126 0.01950 D127 -0.03324 D128 -0.04017 D129 -0.00372 D130 -0.03198 D131 -0.03890 D132 -0.00246 D133 -0.01833 D134 -0.00509 D135 -0.01041 D136 -0.00906 D137 0.00418 D138 -0.00114 D139 -0.00722 D140 0.00602 D141 0.00070 D142 0.00521 D143 -0.00677 D144 -0.00154 D145 0.02183 D146 0.00780 D147 0.01973 D148 -0.00138 D149 -0.01542 D150 -0.00348 D151 0.01267 D152 -0.00137 D153 0.01057 D154 0.03428 D155 0.04843 D156 0.03998 D157 -0.02759 D158 -0.01344 D159 -0.02189 D160 -0.00427 D161 0.00989 D162 0.00143 D163 -0.00104 D164 -0.01199 D165 0.00676 D166 0.00651 D167 0.04626 D168 0.00311 D169 0.00358 D170 0.04333 D171 0.00019 D172 -0.00416 D173 0.03558 D174 -0.00756 D175 0.01465 D176 -0.00749 D177 -0.00134 D178 0.00935 D179 -0.00633 D180 -0.00148 D181 -0.06843 D182 -0.02694 D183 -0.07145 D184 0.02243 D185 -0.04005 D186 0.00403 D187 -0.02776 D188 -0.01313 D189 -0.00272 D190 -0.00050 D191 0.01413 D192 0.02455 D193 -0.03088 D194 -0.01625 D195 -0.00583 D196 0.02111 D197 -0.03154 D198 -0.03139 D199 0.05974 D200 0.00709 D201 0.00724 D202 0.03003 D203 -0.02262 D204 -0.02247 D205 0.01133 D206 0.00030 D207 0.01561 D208 0.01465 D209 0.05813 D210 0.02501 D211 -0.01892 D212 0.02456 D213 -0.00857 D214 -0.00990 D215 0.03357 D216 0.00045 D217 0.03629 D218 0.00742 D219 0.01007 D220 0.02452 D221 -0.00435 D222 -0.00170 D223 0.02558 D224 -0.00329 D225 -0.00064 D226 0.01122 D227 0.02610 D228 0.00297 D229 0.01785 D230 0.03273 D231 0.00960 D232 0.00937 D233 0.02425 D234 0.00112 D235 -0.00964 D236 -0.03476 D237 0.00386 D238 -0.02847 D239 0.01029 D240 -0.00724 D241 0.03390 D242 -0.01030 D243 0.00539 D244 0.00695 D245 -0.01734 D246 -0.00135 D247 -0.03253 D248 -0.05683 D249 -0.04084 D250 0.02052 D251 -0.00377 D252 0.01222 D253 0.07928 D254 0.05449 D255 0.05712 D256 0.02268 D257 0.02696 D258 0.05092 D259 -0.01135 D260 0.03148 D261 -0.01520 D262 -0.01258 D263 -0.01454 D264 -0.01974 Cosine: 0.885 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.02240163 RMS(Int)= 0.00024929 Iteration 2 RMS(Cart)= 0.00055738 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000893 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92956 0.00498 0.00000 -0.00223 -0.00225 2.92731 R2 2.71284 -0.00095 0.00000 0.00054 0.00054 2.71338 R3 2.93918 0.00159 0.00000 -0.00065 -0.00066 2.93851 R4 2.08141 0.00035 0.00000 -0.00052 -0.00052 2.08088 R5 2.71375 0.00095 0.00000 0.00042 0.00042 2.71416 R6 2.89561 0.00080 0.00000 0.00025 0.00025 2.89586 R7 2.05943 0.00092 0.00000 -0.00014 -0.00014 2.05928 R8 2.63753 0.00215 0.00000 -0.00037 -0.00037 2.63715 R9 2.89219 -0.00185 0.00000 -0.00018 -0.00017 2.89201 R10 2.70635 -0.00034 0.00000 -0.00029 -0.00029 2.70606 R11 2.05904 0.00062 0.00000 0.00027 0.00027 2.05931 R12 2.64806 0.00123 0.00000 -0.00113 -0.00112 2.64694 R13 2.68296 -0.00049 0.00000 0.00216 0.00216 2.68512 R14 2.07115 0.00010 0.00000 -0.00076 -0.00076 2.07040 R15 2.07519 0.00025 0.00000 0.00008 0.00008 2.07527 R16 2.69737 0.00179 0.00000 -0.00006 -0.00005 2.69732 R17 2.94455 0.00110 0.00000 0.00073 0.00074 2.94529 R18 2.08553 -0.00047 0.00000 -0.00032 -0.00032 2.08521 R19 2.89224 -0.00521 0.00000 -0.00103 -0.00102 2.89122 R20 2.68138 -0.00085 0.00000 0.00013 0.00013 2.68152 R21 2.08749 0.00033 0.00000 0.00002 0.00002 2.08750 R22 1.83439 0.00008 0.00000 -0.00012 -0.00012 1.83427 R23 2.67204 0.00024 0.00000 0.00090 0.00090 2.67294 R24 2.06781 -0.00078 0.00000 -0.00010 -0.00010 2.06771 R25 2.63128 0.00529 0.00000 0.00010 0.00010 2.63138 R26 2.70900 0.00299 0.00000 -0.00213 -0.00213 2.70687 R27 2.88684 0.00008 0.00000 -0.00016 -0.00016 2.88668 R28 2.69123 -0.00065 0.00000 0.00012 0.00012 2.69135 R29 2.07133 0.00060 0.00000 0.00025 0.00025 2.07157 R30 1.83383 -0.00018 0.00000 0.00001 0.00001 1.83384 R31 2.70715 -0.00030 0.00000 -0.00044 -0.00044 2.70671 R32 2.68452 -0.00176 0.00000 0.00051 0.00051 2.68503 R33 2.90632 0.00055 0.00000 -0.00021 -0.00021 2.90611 R34 2.07366 -0.00028 0.00000 0.00020 0.00020 2.07386 R35 2.91401 -0.00113 0.00000 -0.00020 -0.00021 2.91380 R36 2.88370 0.00121 0.00000 -0.00082 -0.00082 2.88289 R37 2.06981 0.00048 0.00000 0.00032 0.00032 2.07014 R38 2.87773 -0.00001 0.00000 -0.00146 -0.00146 2.87628 R39 2.68007 0.00015 0.00000 0.00042 0.00042 2.68049 R40 2.08247 -0.00044 0.00000 0.00000 0.00000 2.08247 R41 1.83603 -0.00028 0.00000 -0.00018 -0.00018 1.83586 R42 2.90851 -0.00062 0.00000 -0.00101 -0.00101 2.90749 R43 2.90242 0.00226 0.00000 -0.00022 -0.00022 2.90220 R44 2.07164 0.00012 0.00000 -0.00015 -0.00015 2.07149 R45 2.72574 -0.00262 0.00000 0.00074 0.00074 2.72649 R46 2.87845 0.00260 0.00000 0.00043 0.00043 2.87888 R47 2.66948 -0.00018 0.00000 -0.00017 -0.00017 2.66931 R48 2.08541 -0.00024 0.00000 0.00019 0.00019 2.08560 R49 2.70476 0.00007 0.00000 0.00010 0.00010 2.70486 R50 2.08168 -0.00020 0.00000 0.00041 0.00041 2.08209 R51 2.68800 -0.00088 0.00000 -0.00138 -0.00138 2.68662 R52 2.07528 0.00034 0.00000 0.00053 0.00053 2.07581 R53 2.08511 -0.00076 0.00000 0.00028 0.00028 2.08539 R54 1.83837 -0.00017 0.00000 -0.00015 -0.00015 1.83822 R55 2.72756 -0.00074 0.00000 -0.00012 -0.00012 2.72743 R56 2.87128 -0.00124 0.00000 -0.00056 -0.00056 2.87072 R57 2.07703 0.00017 0.00000 0.00030 0.00030 2.07733 R58 2.90430 0.00034 0.00000 0.00071 0.00071 2.90500 R59 2.69882 -0.00074 0.00000 -0.00003 -0.00003 2.69879 R60 2.06860 0.00023 0.00000 0.00034 0.00034 2.06894 R61 2.91780 -0.00027 0.00000 0.00012 0.00012 2.91792 R62 2.86252 -0.00012 0.00000 -0.00057 -0.00057 2.86195 R63 2.07384 -0.00055 0.00000 -0.00014 -0.00014 2.07370 R64 2.89328 0.00257 0.00000 0.00056 0.00055 2.89384 R65 2.72733 0.00145 0.00000 -0.00094 -0.00094 2.72639 R66 2.06846 -0.00063 0.00000 -0.00028 -0.00028 2.06818 R67 1.83703 0.00006 0.00000 -0.00010 -0.00010 1.83694 R68 1.83025 -0.00017 0.00000 -0.00014 -0.00014 1.83011 R69 1.83930 0.00236 0.00000 -0.00055 -0.00055 1.83875 R70 2.64434 -0.00112 0.00000 -0.00053 -0.00053 2.64382 R71 2.68170 -0.00159 0.00000 0.00035 0.00035 2.68205 R72 2.07811 0.00050 0.00000 0.00022 0.00022 2.07833 R73 2.07780 0.00005 0.00000 0.00026 0.00026 2.07806 R74 2.89709 0.00276 0.00000 0.00110 0.00110 2.89819 R75 2.68559 -0.00672 0.00000 -0.00094 -0.00094 2.68465 R76 2.08536 -0.00136 0.00000 -0.00098 -0.00098 2.08438 R77 1.83664 -0.00050 0.00000 -0.00009 -0.00009 1.83655 R78 2.67594 -0.00363 0.00000 -0.00059 -0.00059 2.67535 R79 2.08336 0.00076 0.00000 0.00053 0.00053 2.08389 R80 2.71885 -0.00277 0.00000 0.00104 0.00104 2.71989 R81 2.07511 0.00054 0.00000 0.00010 0.00010 2.07521 R82 2.07126 0.00018 0.00000 -0.00008 -0.00008 2.07118 R83 1.83869 -0.00098 0.00000 -0.00022 -0.00022 1.83846 R84 2.68466 0.00140 0.00000 0.00121 0.00121 2.68587 R85 2.07633 -0.00036 0.00000 -0.00049 -0.00049 2.07584 R86 1.85270 -0.00108 0.00000 0.00034 0.00034 1.85305 R87 1.82940 0.00261 0.00000 -0.00108 -0.00108 1.82832 R88 1.85346 0.00043 0.00000 -0.00026 -0.00026 1.85320 R89 1.83153 -0.00041 0.00000 -0.00016 -0.00016 1.83137 R90 1.83583 -0.00046 0.00000 -0.00020 -0.00020 1.83564 A1 1.82309 0.00845 0.00000 -0.00430 -0.00428 1.81881 A2 2.01755 -0.00203 0.00000 -0.00401 -0.00408 2.01346 A3 1.91179 0.00105 0.00000 0.00489 0.00491 1.91669 A4 1.93408 -0.00387 0.00000 -0.00056 -0.00056 1.93351 A5 1.89936 -0.00239 0.00000 0.00131 0.00131 1.90067 A6 1.87561 -0.00118 0.00000 0.00284 0.00287 1.87848 A7 2.00948 -0.00283 0.00000 -0.00137 -0.00142 2.00806 A8 1.99034 0.00361 0.00000 0.00778 0.00779 1.99814 A9 1.88623 0.00207 0.00000 -0.00333 -0.00333 1.88290 A10 1.77088 -0.00249 0.00000 -0.00223 -0.00221 1.76867 A11 1.89380 -0.00012 0.00000 -0.00052 -0.00052 1.89328 A12 1.90854 -0.00056 0.00000 -0.00038 -0.00039 1.90816 A13 2.05789 -0.02090 0.00000 0.00215 0.00215 2.06004 A14 1.99125 0.00175 0.00000 -0.00110 -0.00114 1.99011 A15 1.92441 -0.00112 0.00000 0.00040 0.00041 1.92482 A16 1.87391 0.00006 0.00000 -0.00067 -0.00066 1.87325 A17 1.94832 -0.00220 0.00000 0.00044 0.00046 1.94878 A18 1.87752 0.00120 0.00000 0.00001 0.00002 1.87754 A19 1.83985 0.00037 0.00000 0.00104 0.00103 1.84087 A20 2.03197 0.00314 0.00000 -0.00178 -0.00182 2.03014 A21 1.99310 0.00536 0.00000 0.00224 0.00224 1.99534 A22 1.88447 0.00090 0.00000 -0.00272 -0.00273 1.88174 A23 1.89120 -0.00442 0.00000 -0.00228 -0.00228 1.88892 A24 1.92689 -0.00554 0.00000 0.00035 0.00035 1.92724 A25 1.87928 0.00306 0.00000 0.00059 0.00059 1.87987 A26 1.88605 0.00043 0.00000 0.00184 0.00183 1.88788 A27 1.81505 0.00844 0.00000 -0.00046 -0.00045 1.81460 A28 1.97961 -0.00676 0.00000 -0.00223 -0.00221 1.97740 A29 1.92021 -0.00035 0.00000 0.00116 0.00115 1.92137 A30 1.93314 -0.00011 0.00000 -0.00013 -0.00016 1.93298 A31 1.92212 -0.00226 0.00000 0.00121 0.00122 1.92334 A32 1.89293 0.00116 0.00000 0.00051 0.00051 1.89344 A33 1.91864 0.00088 0.00000 -0.00035 -0.00037 1.91827 A34 1.91564 0.00055 0.00000 0.00179 0.00180 1.91744 A35 1.90684 -0.00126 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0.00933 0.00933 1.09147 D162 3.09269 0.00003 0.00000 0.00750 0.00750 3.10020 D163 0.99121 0.00083 0.00000 0.00453 0.00453 0.99574 D164 3.08214 -0.00020 0.00000 0.00268 0.00268 3.08482 D165 -1.12020 -0.00003 0.00000 0.00274 0.00274 -1.11746 D166 -1.06302 -0.00097 0.00000 0.00675 0.00675 -1.05627 D167 3.04993 -0.00115 0.00000 0.00669 0.00669 3.05661 D168 1.01132 0.00007 0.00000 0.00889 0.00889 1.02020 D169 3.10474 -0.00109 0.00000 0.00479 0.00479 3.10953 D170 0.93450 -0.00127 0.00000 0.00472 0.00472 0.93922 D171 -1.10411 -0.00005 0.00000 0.00693 0.00693 -1.09719 D172 0.96027 -0.00085 0.00000 0.00715 0.00715 0.96742 D173 -1.20997 -0.00104 0.00000 0.00708 0.00708 -1.20288 D174 3.03461 0.00019 0.00000 0.00929 0.00928 3.04389 D175 -2.93741 -0.00081 0.00000 -0.00015 -0.00014 -2.93755 D176 -0.84375 0.00098 0.00000 0.00375 0.00375 -0.84000 D177 1.27836 -0.00012 0.00000 0.00150 0.00150 1.27986 D178 -1.51154 0.00042 0.00000 0.00153 0.00152 -1.51002 D179 2.71814 -0.00048 0.00000 0.00065 0.00066 2.71880 D180 0.65287 0.00011 0.00000 0.00063 0.00063 0.65350 D181 -2.51229 0.00131 0.00000 -0.01576 -0.01576 -2.52804 D182 -0.40078 0.00125 0.00000 -0.01671 -0.01671 -0.41749 D183 1.68168 0.00106 0.00000 -0.01541 -0.01541 1.66627 D184 1.06836 -0.00010 0.00000 0.00479 0.00479 1.07315 D185 -3.02961 0.00016 0.00000 0.00684 0.00684 -3.02276 D186 -0.99415 -0.00027 0.00000 0.00620 0.00620 -0.98796 D187 0.91853 0.00037 0.00000 0.00303 0.00303 0.92157 D188 3.04064 0.00037 0.00000 0.00382 0.00381 3.04445 D189 -1.21576 0.00001 0.00000 0.00313 0.00312 -1.21264 D190 -1.19621 -0.00012 0.00000 0.00353 0.00354 -1.19268 D191 0.92589 -0.00012 0.00000 0.00432 0.00432 0.93021 D192 2.95267 -0.00049 0.00000 0.00363 0.00363 2.95630 D193 3.02665 0.00031 0.00000 0.00353 0.00353 3.03018 D194 -1.13444 0.00031 0.00000 0.00431 0.00431 -1.13012 D195 0.89235 -0.00005 0.00000 0.00363 0.00362 0.89597 D196 -0.86019 -0.00042 0.00000 0.00550 0.00551 -0.85468 D197 -3.04847 0.00067 0.00000 0.00066 0.00066 -3.04781 D198 1.14844 0.00165 0.00000 0.00909 0.00909 1.15753 D199 -3.06286 -0.00191 0.00000 0.00268 0.00269 -3.06017 D200 1.03204 -0.00082 0.00000 -0.00215 -0.00216 1.02989 D201 -1.05423 0.00016 0.00000 0.00627 0.00627 -1.04796 D202 1.20738 -0.00090 0.00000 0.00399 0.00399 1.21137 D203 -0.98090 0.00019 0.00000 -0.00085 -0.00085 -0.98176 D204 -3.06718 0.00118 0.00000 0.00758 0.00758 -3.05960 D205 -1.40383 -0.00047 0.00000 0.00801 0.00802 -1.39581 D206 0.78925 0.00012 0.00000 0.01086 0.01085 0.80010 D207 2.83698 -0.00041 0.00000 0.01033 0.01033 2.84731 D208 -0.96895 -0.00014 0.00000 -0.00351 -0.00351 -0.97246 D209 3.11064 -0.00303 0.00000 -0.00395 -0.00394 3.10670 D210 1.06451 -0.00097 0.00000 -0.00534 -0.00533 1.05918 D211 -3.02166 0.00112 0.00000 -0.00115 -0.00115 -3.02281 D212 1.05793 -0.00177 0.00000 -0.00158 -0.00158 1.05635 D213 -0.98820 0.00029 0.00000 -0.00297 -0.00297 -0.99117 D214 1.15169 0.00084 0.00000 -0.00321 -0.00321 1.14848 D215 -1.05190 -0.00206 0.00000 -0.00364 -0.00365 -1.05554 D216 -3.09803 0.00001 0.00000 -0.00503 -0.00504 -3.10307 D217 1.28591 -0.00037 0.00000 0.00046 0.00046 1.28637 D218 -0.83027 0.00038 0.00000 -0.00023 -0.00023 -0.83050 D219 -2.90681 0.00057 0.00000 -0.00034 -0.00034 -2.90715 D220 -2.91630 -0.00130 0.00000 -0.00247 -0.00247 -2.91877 D221 1.25071 -0.00056 0.00000 -0.00316 -0.00316 1.24755 D222 -0.82582 -0.00037 0.00000 -0.00327 -0.00327 -0.82910 D223 -0.80567 -0.00086 0.00000 0.00074 0.00074 -0.80492 D224 -2.92185 -0.00011 0.00000 0.00006 0.00006 -2.92179 D225 1.28480 0.00008 0.00000 -0.00006 -0.00006 1.28475 D226 1.04923 0.00001 0.00000 -0.00202 -0.00203 1.04721 D227 -3.02503 -0.00044 0.00000 -0.00015 -0.00015 -3.02518 D228 -0.97617 0.00020 0.00000 -0.00001 -0.00001 -0.97618 D229 -3.08736 -0.00021 0.00000 -0.00074 -0.00074 -3.08810 D230 -0.87844 -0.00065 0.00000 0.00113 0.00113 -0.87731 D231 1.17042 -0.00001 0.00000 0.00127 0.00127 1.17170 D232 -1.01793 -0.00034 0.00000 -0.00377 -0.00377 -1.02170 D233 1.19099 -0.00079 0.00000 -0.00190 -0.00190 1.18909 D234 -3.04333 -0.00015 0.00000 -0.00176 -0.00176 -3.04509 D235 1.79492 -0.00055 0.00000 -0.02249 -0.02249 1.77243 D236 -0.34058 0.00136 0.00000 -0.02396 -0.02396 -0.36454 D237 -2.43268 -0.00039 0.00000 -0.02298 -0.02298 -2.45566 D238 -0.97399 0.00063 0.00000 0.00748 0.00749 -0.96650 D239 1.14007 0.00037 0.00000 0.00625 0.00625 1.14632 D240 -3.05702 0.00030 0.00000 0.00611 0.00612 -3.05090 D241 3.02886 -0.00047 0.00000 0.00595 0.00595 3.03481 D242 0.93655 0.00084 0.00000 0.00561 0.00561 0.94215 D243 -1.16075 -0.00008 0.00000 0.00608 0.00608 -1.15467 D244 0.83755 -0.00023 0.00000 -0.01311 -0.01311 0.82444 D245 -1.35168 0.00120 0.00000 -0.01073 -0.01072 -1.36240 D246 2.86960 -0.00023 0.00000 -0.01170 -0.01170 2.85791 D247 3.01059 0.00102 0.00000 -0.00592 -0.00592 3.00467 D248 0.82137 0.00246 0.00000 -0.00354 -0.00354 0.81783 D249 -1.24054 0.00103 0.00000 -0.00451 -0.00451 -1.24505 D250 -1.20656 -0.00096 0.00000 -0.01524 -0.01524 -1.22181 D251 2.88740 0.00048 0.00000 -0.01286 -0.01286 2.87454 D252 0.82549 -0.00095 0.00000 -0.01383 -0.01383 0.81166 D253 1.82354 -0.00237 0.00000 -0.08191 -0.08191 1.74163 D254 -0.35257 -0.00152 0.00000 -0.08755 -0.08755 -0.44012 D255 -2.37884 -0.00206 0.00000 -0.08486 -0.08487 -2.46371 D256 1.69962 -0.00027 0.00000 0.01611 0.01611 1.71574 D257 -0.45920 -0.00115 0.00000 0.01503 0.01503 -0.44417 D258 -2.52641 -0.00172 0.00000 0.01610 0.01610 -2.51032 D259 -2.90941 0.00008 0.00000 -0.00458 -0.00458 -2.91399 D260 -0.80815 -0.00085 0.00000 -0.00269 -0.00269 -0.81084 D261 1.29601 0.00030 0.00000 -0.00353 -0.00353 1.29248 D262 0.98908 0.00014 0.00000 -0.00728 -0.00727 0.98181 D263 -3.11601 0.00004 0.00000 -0.00709 -0.00710 -3.12310 D264 -1.05040 0.00103 0.00000 -0.00654 -0.00654 -1.05694 Item Value Threshold Converged? Maximum Force 0.029087 0.002500 NO RMS Force 0.002525 0.001667 NO Maximum Displacement 0.136185 0.010000 NO RMS Displacement 0.022292 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099568 0.710576 1.596624 2 6 0 -0.651180 -0.642700 1.528617 3 8 0 0.806255 0.784697 0.348911 4 6 0 -0.800894 1.962558 1.795924 5 8 0 -1.901410 -0.680799 2.234561 6 6 0 0.094685 -1.815883 2.173331 7 6 0 1.799319 1.755876 0.214326 8 6 0 -2.088882 1.686070 2.574850 9 8 0 -0.046322 3.028306 2.383623 10 6 0 -2.754574 0.414000 2.046175 11 8 0 1.434527 -1.973654 1.727341 12 8 0 2.777880 1.134907 -0.618840 13 6 0 1.284717 3.078544 -0.429805 14 8 0 -2.938571 2.821223 2.519991 15 8 0 -3.094514 0.648830 0.693406 16 6 0 1.788119 -3.201930 1.174830 17 6 0 3.982903 1.882523 -0.820827 18 6 0 2.361187 3.688700 -1.325562 19 8 0 0.102579 2.826395 -1.183011 20 6 0 -3.993126 -0.295750 0.100247 21 8 0 1.446528 -3.336114 -0.197811 22 6 0 3.305584 -3.375076 1.354526 23 6 0 3.745075 3.404738 -0.759097 24 6 0 5.102210 1.416781 0.105221 25 8 0 2.114566 5.081070 -1.437348 26 6 0 -3.698144 -0.387731 -1.406986 27 6 0 -5.437166 0.192130 0.288235 28 6 0 2.093624 -2.425164 -1.110551 29 6 0 4.004952 -2.337479 0.485541 30 8 0 3.648854 -3.242184 2.718260 31 8 0 4.679725 4.112926 -1.579866 32 8 0 5.589364 0.171953 -0.378840 33 8 0 -4.632767 -1.316598 -1.995873 34 6 0 -2.294456 -0.846001 -1.763880 35 6 0 -6.431234 -0.719625 -0.449129 36 8 0 -5.776947 0.351364 1.666194 37 6 0 3.625687 -2.566735 -0.980283 38 6 0 1.643165 -2.805597 -2.505545 39 8 0 5.430789 -2.378870 0.701847 40 6 0 -5.984225 -0.969208 -1.894807 41 8 0 -1.990788 -2.063192 -1.100116 42 8 0 -7.750329 -0.197230 -0.375941 43 8 0 4.349391 -1.740231 -1.873285 44 8 0 0.279768 -2.391019 -2.707705 45 8 0 -6.330426 0.201510 -2.622589 46 1 0 0.830527 0.691041 2.419947 47 1 0 -0.840026 -0.868233 0.479343 48 1 0 -1.085037 2.318918 0.806071 49 1 0 -0.482393 -2.726895 1.979952 50 1 0 0.121133 -1.651249 3.258781 51 1 0 2.233715 1.992907 1.200587 52 1 0 -1.838496 1.476577 3.630166 53 1 0 -0.061742 2.911879 3.347145 54 1 0 -3.653613 0.174457 2.622014 55 1 0 1.075240 3.781466 0.384898 56 1 0 -3.830284 2.520654 2.282860 57 1 0 1.248844 -4.023734 1.662881 58 1 0 4.288547 1.658656 -1.848697 59 1 0 2.293241 3.199322 -2.310592 60 1 0 -0.210486 3.696245 -1.481595 61 1 0 -3.838959 -1.285616 0.545246 62 1 0 3.565800 -4.380315 0.980585 63 1 0 3.800278 3.781120 0.274945 64 1 0 4.722893 1.335322 1.132900 65 1 0 5.916139 2.161972 0.108181 66 1 0 2.892920 5.445961 -1.892594 67 1 0 -3.839829 0.608282 -1.850035 68 1 0 -5.511015 1.197620 -0.138619 69 1 0 1.796523 -1.390612 -0.896973 70 1 0 3.667731 -1.342761 0.793126 71 1 0 4.618280 -3.172515 2.734727 72 1 0 5.483184 4.280736 -1.065870 73 1 0 5.852120 -0.418813 0.348296 74 1 0 -2.240414 -0.967029 -2.855669 75 1 0 -1.596347 -0.043893 -1.483665 76 1 0 -6.420707 -1.711096 0.034085 77 1 0 -5.989414 -0.523797 2.031527 78 1 0 3.882894 -3.606808 -1.241332 79 1 0 1.737227 -3.892449 -2.631422 80 1 0 2.292741 -2.299678 -3.228984 81 1 0 5.817353 -2.864920 -0.047022 82 1 0 -6.526479 -1.830728 -2.307626 83 1 0 -1.120433 -2.349285 -1.449671 84 1 0 -7.947852 0.258361 -1.206296 85 1 0 4.636658 -0.931268 -1.399181 86 1 0 -0.040458 -2.825011 -3.512878 87 1 0 -6.066681 0.047204 -3.544654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0991769 0.0476696 0.0411636 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6948.8121760169 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32289841 A.U. after 11 cycles Convg = 0.3037D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018957522 RMS 0.001980586 Step number 50 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.82D-01 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -67.47198 0.00016 0.00248 0.00288 0.00313 Eigenvalues --- 0.00334 0.00451 0.00491 0.00519 0.00538 Eigenvalues --- 0.00686 0.00731 0.00735 0.00905 0.00950 Eigenvalues --- 0.01120 0.01154 0.01202 0.01281 0.01297 Eigenvalues --- 0.01309 0.01327 0.01335 0.01345 0.01367 Eigenvalues --- 0.01398 0.01411 0.01465 0.01618 0.01692 Eigenvalues --- 0.01974 0.02322 0.02416 0.02647 0.02793 Eigenvalues --- 0.02889 0.02975 0.03059 0.03096 0.03281 Eigenvalues --- 0.03377 0.03588 0.03983 0.04083 0.04192 Eigenvalues --- 0.04342 0.04413 0.04473 0.04576 0.04584 Eigenvalues --- 0.04632 0.04643 0.04757 0.04814 0.04866 Eigenvalues --- 0.04920 0.04956 0.04988 0.05043 0.05118 Eigenvalues --- 0.05154 0.05190 0.05231 0.05264 0.05399 Eigenvalues --- 0.05522 0.05564 0.05682 0.05784 0.05841 Eigenvalues --- 0.05914 0.05950 0.05975 0.06062 0.06122 Eigenvalues --- 0.06181 0.06307 0.06354 0.06430 0.06489 Eigenvalues --- 0.06542 0.06624 0.06718 0.06798 0.06823 Eigenvalues --- 0.06880 0.06947 0.06999 0.07028 0.07210 Eigenvalues --- 0.07257 0.07337 0.07551 0.07827 0.07971 Eigenvalues --- 0.08089 0.08396 0.08695 0.09002 0.09087 Eigenvalues --- 0.09328 0.09671 0.10305 0.10451 0.10805 Eigenvalues --- 0.10947 0.11190 0.11261 0.11368 0.11627 Eigenvalues --- 0.11730 0.11739 0.12587 0.13326 0.13676 Eigenvalues --- 0.13750 0.13959 0.14296 0.14912 0.15312 Eigenvalues --- 0.15553 0.15792 0.15945 0.15995 0.15999 Eigenvalues --- 0.16003 0.16016 0.16029 0.16058 0.16100 Eigenvalues --- 0.16151 0.16226 0.16371 0.16634 0.16676 Eigenvalues --- 0.16896 0.17062 0.17140 0.17535 0.17697 Eigenvalues --- 0.18030 0.18522 0.18549 0.18934 0.19049 Eigenvalues --- 0.19450 0.19566 0.19887 0.19991 0.20291 Eigenvalues --- 0.20874 0.21213 0.21789 0.22089 0.22545 Eigenvalues --- 0.23343 0.23700 0.24611 0.25219 0.25523 Eigenvalues --- 0.25936 0.26185 0.26385 0.26573 0.26795 Eigenvalues --- 0.26974 0.26999 0.27057 0.27276 0.27464 Eigenvalues --- 0.27546 0.27629 0.27812 0.28302 0.28506 Eigenvalues --- 0.28973 0.30360 0.31642 0.32417 0.34001 Eigenvalues --- 0.34168 0.34204 0.34252 0.34273 0.34288 Eigenvalues --- 0.34290 0.34307 0.34322 0.34345 0.34368 Eigenvalues --- 0.34390 0.34404 0.34410 0.34439 0.34477 Eigenvalues --- 0.34507 0.34535 0.34569 0.34588 0.34595 Eigenvalues --- 0.34616 0.34645 0.34722 0.34764 0.34808 Eigenvalues --- 0.34888 0.35461 0.36087 0.37064 0.37569 Eigenvalues --- 0.37693 0.37956 0.38050 0.38590 0.38770 Eigenvalues --- 0.38903 0.38947 0.39322 0.40184 0.40787 Eigenvalues --- 0.41026 0.41173 0.41265 0.41383 0.41427 Eigenvalues --- 0.41490 0.41586 0.41708 0.41897 0.42115 Eigenvalues --- 0.42414 0.42593 0.44334 0.45624 0.47136 Eigenvalues --- 0.50916 0.51023 0.51090 0.51174 0.51207 Eigenvalues --- 0.51260 0.51335 0.51355 0.51365 0.51396 Eigenvalues --- 0.51454 0.51515 0.51548 0.52200 0.57048 Eigenvalues --- 0.76557 0.86896 2.48593 7.42532 16.47841 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 67.471978 Eigenvector: 1 R1 -0.03733 R2 0.03078 R3 -0.01412 R4 -0.01632 R5 -0.01004 R6 -0.04044 R7 -0.01382 R8 0.01224 R9 0.02560 R10 0.01149 R11 -0.01800 R12 -0.06412 R13 0.01108 R14 -0.00608 R15 -0.00381 R16 -0.03728 R17 -0.00830 R18 0.01506 R19 0.06862 R20 0.02990 R21 -0.00854 R22 -0.00255 R23 -0.03150 R24 0.02046 R25 -0.10598 R26 -0.03957 R27 -0.03674 R28 0.01019 R29 -0.01304 R30 0.00288 R31 -0.02418 R32 0.07102 R33 -0.01203 R34 0.01048 R35 0.01840 R36 0.02055 R37 -0.01750 R38 -0.03774 R39 -0.00521 R40 0.01147 R41 0.00434 R42 -0.03264 R43 -0.07392 R44 -0.00763 R45 0.03398 R46 -0.02444 R47 -0.00292 R48 0.00622 R49 0.00647 R50 0.01244 R51 -0.01276 R52 -0.00434 R53 0.02441 R54 0.00092 R55 0.01953 R56 0.02016 R57 -0.00205 R58 -0.01511 R59 0.02359 R60 -0.00674 R61 -0.02413 R62 0.02013 R63 0.01674 R64 -0.02139 R65 -0.04251 R66 0.01214 R67 -0.00506 R68 0.00292 R69 -0.01520 R70 0.01690 R71 0.06327 R72 -0.01211 R73 0.00505 R74 -0.03087 R75 0.14886 R76 0.03666 R77 0.00733 R78 0.06403 R79 -0.01711 R80 0.08339 R81 -0.01288 R82 -0.00640 R83 0.03995 R84 -0.02244 R85 0.01583 R86 0.03024 R87 -0.10935 R88 -0.00267 R89 0.00759 R90 0.01357 A1 -0.11661 A2 0.00042 A3 0.00696 A4 0.09811 A5 -0.01475 A6 0.02253 A7 0.04264 A8 -0.00426 A9 -0.01133 A10 0.04826 A11 -0.01388 A12 -0.06516 A13 0.23975 A14 0.00162 A15 0.02054 A16 -0.02148 A17 0.01600 A18 -0.02178 A19 0.00193 A20 -0.05307 A21 -0.14426 A22 -0.01815 A23 0.11088 A24 0.05367 A25 0.01573 A26 -0.01082 A27 -0.08710 A28 0.03908 A29 0.01823 A30 0.01953 A31 -0.01111 A32 0.01753 A33 -0.02603 A34 -0.00464 A35 0.03001 A36 0.03040 A37 -0.01040 A38 -0.01866 A39 0.00415 A40 0.04429 A41 -0.16764 A42 0.00311 A43 0.12668 A44 -0.01284 A45 0.00216 A46 0.15625 A47 0.01416 A48 -0.00703 A49 0.01384 A50 -0.00436 A51 -0.03935 A52 0.03193 A53 0.00625 A54 0.02644 A55 -0.21755 A56 -0.04394 A57 -0.00270 A58 0.03986 A59 -0.00108 A60 0.00398 A61 0.00484 A62 -0.01668 A63 0.13104 A64 -0.05052 A65 -0.13352 A66 0.05122 A67 0.02257 A68 0.00880 A69 0.00464 A70 -0.01084 A71 -0.00431 A72 -0.00494 A73 0.00644 A74 0.00392 A75 0.06853 A76 -0.06727 A77 -0.00379 A78 0.03146 A79 -0.04465 A80 0.01842 A81 0.00090 A82 -0.02417 A83 0.01719 A84 0.00068 A85 -0.00347 A86 0.00247 A87 0.00657 A88 0.02058 A89 0.01477 A90 -0.01998 A91 -0.02735 A92 0.00616 A93 0.00567 A94 0.13879 A95 -0.00959 A96 -0.05880 A97 -0.06055 A98 -0.01591 A99 0.00303 A100 -0.01835 A101 -0.01791 A102 -0.07419 A103 0.02749 A104 0.05957 A105 -0.00615 A106 0.01289 A107 -0.00241 A108 -0.05285 A109 0.01370 A110 0.04309 A111 -0.01052 A112 0.01006 A113 -0.02538 A114 0.05201 A115 -0.01439 A116 -0.02417 A117 0.01484 A118 -0.00266 A119 0.04678 A120 0.01352 A121 -0.01166 A122 -0.06497 A123 -0.01909 A124 0.03551 A125 0.00577 A126 -0.01230 A127 -0.15113 A128 -0.01207 A129 -0.00440 A130 0.04137 A131 -0.01523 A132 -0.00705 A133 -0.01071 A134 -0.00242 A135 0.02793 A136 -0.09022 A137 0.00514 A138 0.07655 A139 -0.05908 A140 0.04078 A141 0.01782 A142 0.01006 A143 0.03977 A144 0.00059 A145 -0.06102 A146 0.00412 A147 0.00775 A148 0.08718 A149 0.00027 A150 -0.01095 A151 -0.02054 A152 -0.05862 A153 0.00276 A154 -0.07294 A155 -0.03179 A156 0.01221 A157 0.01462 A158 0.04116 A159 -0.01129 A160 -0.02802 A161 0.00015 A162 0.23262 A163 -0.02562 A164 -0.05338 A165 -0.04629 D1 -0.06216 D2 -0.15511 D3 -0.06025 D4 -0.02205 D5 -0.11500 D6 -0.02014 D7 0.01342 D8 -0.07953 D9 0.01533 D10 0.03327 D11 0.05104 D12 -0.02551 D13 -0.01441 D14 0.02551 D15 0.02652 D16 -0.09321 D17 -0.05329 D18 -0.05228 D19 -0.04115 D20 -0.00123 D21 -0.00022 D22 0.01851 D23 0.07083 D24 0.01494 D25 0.05887 D26 0.10128 D27 0.06530 D28 -0.02456 D29 0.01785 D30 -0.01813 D31 -0.00722 D32 0.03520 D33 -0.00078 D34 -0.09831 D35 -0.10958 D36 -0.04642 D37 0.05575 D38 0.03845 D39 0.04572 D40 0.01305 D41 -0.00425 D42 0.00302 D43 0.01494 D44 -0.00236 D45 0.00491 D46 -0.02071 D47 0.01011 D48 -0.00655 D49 -0.00493 D50 0.07672 D51 -0.01409 D52 0.18497 D53 0.09850 D54 0.12474 D55 -0.00623 D56 -0.01076 D57 -0.03801 D58 0.08697 D59 0.04215 D60 0.05505 D61 0.01505 D62 -0.02977 D63 -0.01687 D64 0.02470 D65 -0.02013 D66 -0.00723 D67 -0.00752 D68 0.08943 D69 0.01523 D70 -0.01133 D71 0.08561 D72 0.01141 D73 -0.02384 D74 0.07310 D75 -0.00110 D76 0.00264 D77 0.01832 D78 0.02510 D79 -0.05393 D80 -0.01471 D81 0.04816 D82 -0.01156 D83 -0.04363 D84 -0.01539 D85 -0.00426 D86 -0.09056 D87 -0.02752 D88 0.00219 D89 -0.00107 D90 -0.00521 D91 0.01566 D92 0.01239 D93 0.00826 D94 0.01181 D95 0.00855 D96 0.00441 D97 0.00813 D98 -0.01748 D99 0.00109 D100 0.09110 D101 0.05213 D102 0.07565 D103 -0.05009 D104 -0.01568 D105 -0.02295 D106 0.03897 D107 0.02987 D108 0.04810 D109 -0.01793 D110 -0.02702 D111 -0.00879 D112 -0.01102 D113 -0.02012 D114 -0.00189 D115 0.02065 D116 0.03305 D117 0.02944 D118 -0.03257 D119 -0.02017 D120 -0.02378 D121 -0.01828 D122 -0.00588 D123 -0.00949 D124 -0.00957 D125 -0.01690 D126 0.02013 D127 -0.03308 D128 -0.04041 D129 -0.00338 D130 -0.03237 D131 -0.03970 D132 -0.00267 D133 -0.01838 D134 -0.00497 D135 -0.01035 D136 -0.00936 D137 0.00406 D138 -0.00133 D139 -0.00734 D140 0.00607 D141 0.00069 D142 0.00497 D143 -0.00643 D144 -0.00167 D145 0.02186 D146 0.00785 D147 0.01987 D148 -0.00152 D149 -0.01553 D150 -0.00351 D151 0.01286 D152 -0.00115 D153 0.01088 D154 0.03445 D155 0.04874 D156 0.04021 D157 -0.02779 D158 -0.01350 D159 -0.02203 D160 -0.00418 D161 0.01011 D162 0.00158 D163 -0.00036 D164 -0.01305 D165 0.00688 D166 0.00606 D167 0.04675 D168 0.00317 D169 0.00301 D170 0.04371 D171 0.00013 D172 -0.00472 D173 0.03598 D174 -0.00761 D175 0.01432 D176 -0.00679 D177 -0.00139 D178 0.00976 D179 -0.00667 D180 -0.00149 D181 -0.06953 D182 -0.02706 D183 -0.07256 D184 0.02310 D185 -0.04150 D186 0.00390 D187 -0.02842 D188 -0.01348 D189 -0.00279 D190 -0.00057 D191 0.01438 D192 0.02506 D193 -0.03156 D194 -0.01661 D195 -0.00593 D196 0.02157 D197 -0.03175 D198 -0.03124 D199 0.06023 D200 0.00692 D201 0.00742 D202 0.03039 D203 -0.02293 D204 -0.02242 D205 0.01132 D206 0.00041 D207 0.01576 D208 0.01483 D209 0.05803 D210 0.02512 D211 -0.01899 D212 0.02421 D213 -0.00870 D214 -0.00977 D215 0.03342 D216 0.00052 D217 0.03749 D218 0.00807 D219 0.01097 D220 0.02453 D221 -0.00489 D222 -0.00199 D223 0.02578 D224 -0.00364 D225 -0.00074 D226 0.01129 D227 0.02674 D228 0.00317 D229 0.01780 D230 0.03324 D231 0.00968 D232 0.00919 D233 0.02463 D234 0.00107 D235 -0.01017 D236 -0.03468 D237 0.00371 D238 -0.02894 D239 0.01066 D240 -0.00731 D241 0.03432 D242 -0.01002 D243 0.00513 D244 0.00696 D245 -0.01751 D246 -0.00164 D247 -0.03265 D248 -0.05713 D249 -0.04125 D250 0.02070 D251 -0.00377 D252 0.01210 D253 0.07963 D254 0.05439 D255 0.05769 D256 0.02342 D257 0.02727 D258 0.05160 D259 -0.01158 D260 0.03196 D261 -0.01538 D262 -0.01266 D263 -0.01484 D264 -0.01975 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.00012 -0.41273 0.58764 -0.18454 0.06159 DIIS coeff's: -0.05207 Cosine: 0.896 > 0.620 Length: 1.221 GDIIS step was calculated using 6 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02648396 RMS(Int)= 0.00034174 Iteration 2 RMS(Cart)= 0.00152436 RMS(Int)= 0.00001292 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00001292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001292 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92731 0.00377 -0.00109 -0.00020 -0.00130 2.92601 R2 2.71338 -0.00038 0.00092 0.00064 0.00157 2.71494 R3 2.93851 0.00145 -0.00069 0.00001 -0.00069 2.93782 R4 2.08088 0.00049 -0.00011 -0.00010 -0.00021 2.08067 R5 2.71416 0.00071 0.00016 0.00012 0.00028 2.71444 R6 2.89586 0.00118 -0.00038 0.00013 -0.00024 2.89562 R7 2.05928 0.00077 0.00006 -0.00011 -0.00005 2.05923 R8 2.63715 0.00177 0.00075 0.00009 0.00085 2.63800 R9 2.89201 -0.00128 -0.00089 -0.00029 -0.00117 2.89084 R10 2.70606 -0.00034 -0.00055 0.00005 -0.00050 2.70556 R11 2.05931 0.00057 0.00027 0.00005 0.00032 2.05963 R12 2.64694 0.00152 -0.00049 -0.00038 -0.00085 2.64609 R13 2.68512 -0.00051 0.00159 0.00082 0.00240 2.68753 R14 2.07040 0.00016 -0.00057 -0.00032 -0.00089 2.06951 R15 2.07527 0.00021 0.00014 0.00012 0.00025 2.07552 R16 2.69732 0.00189 0.00051 0.00007 0.00059 2.69790 R17 2.94529 0.00073 -0.00039 0.00023 -0.00015 2.94514 R18 2.08521 -0.00047 -0.00028 -0.00012 -0.00040 2.08481 R19 2.89122 -0.00396 -0.00043 -0.00046 -0.00087 2.89035 R20 2.68152 -0.00092 -0.00023 -0.00011 -0.00034 2.68118 R21 2.08750 0.00029 0.00032 -0.00002 0.00030 2.08781 R22 1.83427 0.00014 0.00007 -0.00007 -0.00000 1.83427 R23 2.67294 0.00039 -0.00028 -0.00011 -0.00040 2.67254 R24 2.06771 -0.00069 0.00007 0.00000 0.00008 2.06779 R25 2.63138 0.00487 0.00099 0.00049 0.00148 2.63286 R26 2.70687 0.00279 -0.00036 0.00001 -0.00037 2.70650 R27 2.88668 0.00054 0.00062 0.00013 0.00076 2.88745 R28 2.69135 -0.00045 0.00040 0.00000 0.00041 2.69176 R29 2.07157 0.00042 -0.00018 0.00011 -0.00006 2.07151 R30 1.83384 -0.00011 0.00005 0.00006 0.00011 1.83395 R31 2.70671 -0.00018 -0.00078 -0.00063 -0.00140 2.70531 R32 2.68503 -0.00177 0.00036 -0.00021 0.00016 2.68519 R33 2.90611 0.00030 -0.00069 -0.00094 -0.00164 2.90447 R34 2.07386 -0.00032 -0.00000 -0.00005 -0.00006 2.07380 R35 2.91380 -0.00095 -0.00070 -0.00027 -0.00099 2.91282 R36 2.88289 0.00080 0.00045 -0.00006 0.00038 2.88327 R37 2.07014 0.00047 0.00025 0.00017 0.00041 2.07055 R38 2.87628 0.00050 -0.00117 0.00002 -0.00115 2.87512 R39 2.68049 0.00017 0.00040 0.00002 0.00042 2.68091 R40 2.08247 -0.00042 0.00003 -0.00001 0.00002 2.08249 R41 1.83586 -0.00023 -0.00029 -0.00008 -0.00036 1.83549 R42 2.90749 -0.00028 -0.00176 0.00002 -0.00176 2.90573 R43 2.90220 0.00228 -0.00062 0.00016 -0.00046 2.90174 R44 2.07149 0.00021 -0.00022 0.00014 -0.00008 2.07141 R45 2.72649 -0.00194 0.00021 -0.00013 0.00007 2.72656 R46 2.87888 0.00168 0.00085 0.00032 0.00117 2.88005 R47 2.66931 0.00001 0.00008 0.00002 0.00010 2.66941 R48 2.08560 -0.00022 0.00006 0.00018 0.00025 2.08585 R49 2.70486 -0.00001 0.00009 -0.00004 0.00005 2.70491 R50 2.08209 -0.00032 0.00021 -0.00007 0.00014 2.08223 R51 2.68662 -0.00010 -0.00068 -0.00028 -0.00096 2.68566 R52 2.07581 0.00023 0.00044 0.00014 0.00059 2.07640 R53 2.08539 -0.00079 -0.00000 -0.00002 -0.00002 2.08537 R54 1.83822 -0.00009 -0.00011 -0.00005 -0.00016 1.83806 R55 2.72743 -0.00082 -0.00058 -0.00004 -0.00062 2.72681 R56 2.87072 -0.00127 -0.00007 -0.00030 -0.00038 2.87034 R57 2.07733 0.00013 0.00018 0.00005 0.00023 2.07756 R58 2.90500 0.00041 -0.00069 -0.00000 -0.00068 2.90432 R59 2.69879 -0.00085 0.00012 -0.00029 -0.00018 2.69861 R60 2.06894 0.00024 0.00024 0.00003 0.00027 2.06922 R61 2.91792 0.00006 0.00056 0.00017 0.00074 2.91866 R62 2.86195 -0.00003 0.00013 0.00000 0.00013 2.86209 R63 2.07370 -0.00060 -0.00010 -0.00014 -0.00024 2.07346 R64 2.89384 0.00163 0.00031 -0.00025 0.00006 2.89390 R65 2.72639 0.00145 0.00008 -0.00031 -0.00023 2.72616 R66 2.06818 -0.00055 -0.00036 -0.00004 -0.00040 2.06779 R67 1.83694 0.00015 -0.00008 0.00005 -0.00002 1.83691 R68 1.83011 -0.00013 -0.00015 -0.00008 -0.00024 1.82987 R69 1.83875 0.00162 0.00105 -0.00063 0.00042 1.83916 R70 2.64382 -0.00074 0.00048 0.00072 0.00121 2.64502 R71 2.68205 -0.00179 0.00067 -0.00014 0.00054 2.68258 R72 2.07833 0.00043 0.00033 0.00018 0.00051 2.07884 R73 2.07806 -0.00002 0.00015 0.00016 0.00031 2.07837 R74 2.89819 0.00256 0.00465 -0.00040 0.00426 2.90245 R75 2.68465 -0.00690 -0.00257 -0.00134 -0.00391 2.68074 R76 2.08438 -0.00140 -0.00022 -0.00042 -0.00064 2.08374 R77 1.83655 -0.00044 -0.00026 -0.00003 -0.00029 1.83626 R78 2.67535 -0.00312 -0.00092 -0.00081 -0.00173 2.67363 R79 2.08389 0.00070 0.00023 0.00041 0.00064 2.08453 R80 2.71989 -0.00302 -0.00007 -0.00024 -0.00031 2.71958 R81 2.07521 0.00049 0.00024 0.00015 0.00040 2.07560 R82 2.07118 0.00025 0.00011 0.00003 0.00014 2.07132 R83 1.83846 -0.00105 0.00000 -0.00014 -0.00014 1.83832 R84 2.68587 0.00117 -0.00040 -0.00038 -0.00078 2.68509 R85 2.07584 -0.00038 0.00034 -0.00011 0.00024 2.07608 R86 1.85305 -0.00119 -0.00011 -0.00009 -0.00020 1.85285 R87 1.82832 0.00345 -0.00068 0.00041 -0.00026 1.82806 R88 1.85320 0.00045 0.00038 -0.00050 -0.00012 1.85308 R89 1.83137 -0.00027 -0.00008 -0.00009 -0.00017 1.83121 R90 1.83564 -0.00044 -0.00017 -0.00003 -0.00020 1.83543 A1 1.81881 0.00659 -0.00449 -0.00108 -0.00556 1.81325 A2 2.01346 -0.00142 -0.00483 -0.00162 -0.00655 2.00692 A3 1.91669 0.00064 0.00403 0.00132 0.00538 1.92207 A4 1.93351 -0.00337 0.00220 -0.00018 0.00201 1.93552 A5 1.90067 -0.00121 0.00130 0.00088 0.00217 1.90284 A6 1.87848 -0.00115 0.00200 0.00078 0.00280 1.88128 A7 2.00806 -0.00229 -0.00251 -0.00083 -0.00339 2.00467 A8 1.99814 0.00263 0.00609 0.00313 0.00923 2.00737 A9 1.88290 0.00120 -0.00188 -0.00074 -0.00263 1.88027 A10 1.76867 -0.00265 -0.00229 -0.00323 -0.00549 1.76318 A11 1.89328 0.00028 0.00012 0.00051 0.00063 1.89391 A12 1.90816 0.00071 0.00045 0.00116 0.00159 1.90975 A13 2.06004 -0.01462 0.00680 0.00056 0.00737 2.06741 A14 1.99011 0.00114 -0.00273 0.00022 -0.00256 1.98754 A15 1.92482 -0.00096 0.00077 0.00008 0.00088 1.92570 A16 1.87325 0.00035 0.00019 -0.00048 -0.00028 1.87297 A17 1.94878 -0.00176 -0.00059 0.00005 -0.00052 1.94826 A18 1.87754 0.00105 0.00067 -0.00107 -0.00039 1.87715 A19 1.84087 0.00029 0.00210 0.00122 0.00332 1.84419 A20 2.03014 0.00292 -0.00119 0.00067 -0.00057 2.02957 A21 1.99534 0.00650 -0.00325 0.00172 -0.00152 1.99382 A22 1.88174 0.00051 -0.00324 -0.00107 -0.00430 1.87744 A23 1.88892 -0.00447 0.00036 -0.00094 -0.00059 1.88833 A24 1.92724 -0.00433 0.00064 -0.00008 0.00058 1.92782 A25 1.87987 0.00106 0.00373 0.00049 0.00421 1.88408 A26 1.88788 0.00046 0.00203 -0.00021 0.00181 1.88969 A27 1.81460 0.00651 0.00176 -0.00011 0.00166 1.81626 A28 1.97740 -0.00476 -0.00215 0.00014 -0.00199 1.97541 A29 1.92137 -0.00039 0.00099 0.00009 0.00107 1.92244 A30 1.93298 -0.00049 0.00029 0.00022 0.00047 1.93345 A31 1.92334 -0.00122 -0.00010 -0.00017 -0.00026 1.92308 A32 1.89344 0.00047 -0.00067 -0.00017 -0.00084 1.89260 A33 1.91827 0.00084 -0.00257 -0.00096 -0.00355 1.91472 A34 1.91744 0.00053 -0.00088 0.00045 -0.00043 1.91702 A35 1.90682 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0.00019 1.92638 A54 1.88799 -0.00113 -0.00117 -0.00065 -0.00182 1.88616 A55 2.02345 0.00615 -0.00091 -0.00126 -0.00217 2.02128 A56 1.98841 0.00294 -0.00024 -0.00119 -0.00143 1.98697 A57 1.87918 0.00174 0.00334 0.00078 0.00413 1.88331 A58 1.93832 -0.00336 -0.00109 0.00013 -0.00096 1.93735 A59 1.91716 -0.00138 0.00089 0.00012 0.00099 1.91815 A60 1.81396 -0.00044 -0.00062 0.00035 -0.00027 1.81369 A61 1.92688 0.00037 -0.00257 -0.00023 -0.00279 1.92409 A62 1.96044 0.00066 0.00049 0.00062 0.00105 1.96148 A63 1.95227 -0.00194 -0.00224 -0.00046 -0.00267 1.94961 A64 1.83420 0.00092 0.00198 0.00023 0.00221 1.83641 A65 1.97171 0.00145 0.00028 0.00055 0.00085 1.97256 A66 1.85703 -0.00120 0.00010 -0.00024 -0.00013 1.85690 A67 1.87808 0.00008 -0.00038 -0.00078 -0.00118 1.87690 A68 1.92620 -0.00086 0.00181 0.00070 0.00248 1.92867 A69 1.89207 -0.00006 -0.00047 -0.00042 -0.00087 1.89120 A70 1.87898 0.00052 -0.00056 0.00002 -0.00055 1.87843 A71 1.95039 0.00002 0.00015 0.00026 0.00042 1.95081 A72 1.88166 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-0.00005 -0.00192 -0.00100 -0.00291 -3.02925 D142 2.98988 -0.00046 0.00515 0.00042 0.00556 2.99544 D143 0.86330 0.00065 0.00310 -0.00034 0.00278 0.86608 D144 -1.23526 -0.00005 0.00378 0.00007 0.00385 -1.23142 D145 -3.11645 -0.00139 -0.00538 -0.00168 -0.00705 -3.12351 D146 1.05574 -0.00118 -0.00610 -0.00191 -0.00801 1.04773 D147 -1.04241 -0.00119 -0.00680 -0.00199 -0.00879 -1.05120 D148 -1.04098 -0.00017 -0.00625 -0.00124 -0.00748 -1.04846 D149 3.13121 0.00003 -0.00697 -0.00147 -0.00843 3.12278 D150 1.03307 0.00003 -0.00766 -0.00156 -0.00922 1.02385 D151 1.08068 -0.00043 -0.00607 -0.00180 -0.00787 1.07281 D152 -1.03032 -0.00023 -0.00679 -0.00203 -0.00882 -1.03914 D153 -3.12846 -0.00023 -0.00748 -0.00212 -0.00961 -3.13807 D154 3.04643 -0.00170 -0.00039 0.00419 0.00380 3.05023 D155 -1.03254 -0.00184 0.00185 0.00377 0.00562 -1.02692 D156 0.97618 -0.00177 0.00003 0.00368 0.00371 0.97989 D157 0.97421 0.00105 0.00167 0.00348 0.00515 0.97935 D158 -3.10477 0.00091 0.00391 0.00306 0.00697 -3.09779 D159 -1.09604 0.00098 0.00209 0.00297 0.00506 -1.09098 D160 -1.11274 0.00002 0.00148 0.00442 0.00590 -1.10685 D161 1.09147 -0.00012 0.00372 0.00400 0.00772 1.09919 D162 3.10020 -0.00005 0.00190 0.00391 0.00581 3.10601 D163 0.99574 0.00027 0.00993 0.00095 0.01087 1.00661 D164 3.08482 -0.00051 0.00965 0.00053 0.01018 3.09500 D165 -1.11746 -0.00030 0.00980 0.00143 0.01124 -1.10622 D166 -1.05627 -0.00079 0.00947 0.00368 0.01316 -1.04311 D167 3.05661 -0.00148 0.00823 0.00289 0.01112 3.06773 D168 1.02020 -0.00008 0.01253 0.00520 0.01774 1.03794 D169 3.10953 -0.00072 0.00794 0.00252 0.01046 3.11999 D170 0.93922 -0.00141 0.00670 0.00173 0.00843 0.94765 D171 -1.09719 -0.00000 0.01100 0.00404 0.01505 -1.08214 D172 0.96742 -0.00050 0.01040 0.00309 0.01350 0.98092 D173 -1.20288 -0.00119 0.00916 0.00230 0.01146 -1.19142 D174 3.04389 0.00021 0.01346 0.00462 0.01808 3.06197 D175 -2.93755 -0.00062 -0.00750 0.00745 -0.00004 -2.93760 D176 -0.84000 0.00065 -0.00343 0.00924 0.00580 -0.83420 D177 1.27986 -0.00003 -0.00501 0.00869 0.00368 1.28354 D178 -1.51002 0.00010 0.00306 -0.00220 0.00084 -1.50918 D179 2.71880 -0.00018 0.00304 -0.00144 0.00162 2.72042 D180 0.65350 0.00009 0.00284 -0.00177 0.00106 0.65456 D181 -2.52804 0.00158 0.00224 -0.00707 -0.00483 -2.53287 D182 -0.41749 0.00116 0.00168 -0.00690 -0.00522 -0.42271 D183 1.66627 0.00144 0.00181 -0.00652 -0.00471 1.66156 D184 1.07315 -0.00027 0.00420 -0.00006 0.00413 1.07728 D185 -3.02276 0.00025 0.00430 -0.00040 0.00389 -3.01887 D186 -0.98796 -0.00036 0.00507 -0.00027 0.00479 -0.98316 D187 0.92157 0.00045 0.00133 -0.00190 -0.00057 0.92099 D188 3.04445 0.00040 0.00086 -0.00117 -0.00031 3.04414 D189 -1.21264 0.00001 0.00012 -0.00184 -0.00172 -1.21436 D190 -1.19268 -0.00014 0.00145 -0.00175 -0.00030 -1.19298 D191 0.93021 -0.00019 0.00098 -0.00102 -0.00004 0.93017 D192 2.95630 -0.00058 0.00025 -0.00170 -0.00145 2.95486 D193 3.03018 0.00040 0.00168 -0.00158 0.00009 3.03027 D194 -1.13012 0.00034 0.00121 -0.00085 0.00036 -1.12977 D195 0.89597 -0.00004 0.00047 -0.00153 -0.00105 0.89492 D196 -0.85468 -0.00059 0.00497 -0.00547 -0.00050 -0.85518 D197 -3.04781 0.00085 0.00042 -0.00416 -0.00375 -3.05156 D198 1.15753 0.00157 0.01123 -0.00367 0.00756 1.16509 D199 -3.06017 -0.00203 0.00249 -0.00535 -0.00286 -3.06303 D200 1.02989 -0.00059 -0.00206 -0.00404 -0.00611 1.02378 D201 -1.04796 0.00013 0.00875 -0.00355 0.00520 -1.04276 D202 1.21137 -0.00107 0.00391 -0.00589 -0.00198 1.20939 D203 -0.98176 0.00037 -0.00065 -0.00458 -0.00524 -0.98699 D204 -3.05960 0.00109 0.01016 -0.00409 0.00607 -3.05353 D205 -1.39581 -0.00051 0.00575 0.00191 0.00766 -1.38815 D206 0.80010 -0.00001 0.00800 0.00017 0.00817 0.80827 D207 2.84731 -0.00045 0.00740 0.00182 0.00921 2.85652 D208 -0.97246 -0.00011 -0.00791 0.00173 -0.00617 -0.97864 D209 3.10670 -0.00243 -0.00864 0.00156 -0.00708 3.09962 D210 1.05918 -0.00080 -0.00959 0.00188 -0.00770 1.05147 D211 -3.02281 0.00091 -0.00767 0.00143 -0.00624 -3.02905 D212 1.05635 -0.00140 -0.00839 0.00125 -0.00714 1.04921 D213 -0.99117 0.00023 -0.00934 0.00158 -0.00777 -0.99894 D214 1.14848 0.00064 -0.00946 0.00183 -0.00762 1.14086 D215 -1.05554 -0.00168 -0.01018 0.00166 -0.00853 -1.06407 D216 -3.10307 -0.00004 -0.01113 0.00198 -0.00915 -3.11222 D217 1.28637 -0.00070 0.00688 -0.00304 0.00385 1.29021 D218 -0.83050 0.00013 0.00699 -0.00288 0.00411 -0.82639 D219 -2.90715 0.00032 0.00783 -0.00228 0.00556 -2.90159 D220 -2.91877 -0.00112 0.00441 -0.00216 0.00225 -2.91652 D221 1.24755 -0.00030 0.00452 -0.00200 0.00251 1.25007 D222 -0.82910 -0.00010 0.00536 -0.00140 0.00396 -0.82514 D223 -0.80492 -0.00098 0.00732 -0.00352 0.00379 -0.80113 D224 -2.92179 -0.00015 0.00743 -0.00337 0.00406 -2.91773 D225 1.28475 0.00004 0.00827 -0.00276 0.00550 1.29025 D226 1.04721 -0.00013 -0.00194 -0.00484 -0.00678 1.04043 D227 -3.02518 -0.00071 0.00050 -0.00665 -0.00616 -3.03134 D228 -0.97618 0.00007 -0.00017 -0.00485 -0.00502 -0.98120 D229 -3.08810 -0.00039 -0.00043 -0.00483 -0.00525 -3.09335 D230 -0.87731 -0.00097 0.00201 -0.00664 -0.00463 -0.88194 D231 1.17170 -0.00018 0.00135 -0.00484 -0.00349 1.16820 D232 -1.02170 -0.00032 -0.00437 -0.00648 -0.01085 -1.03255 D233 1.18909 -0.00090 -0.00193 -0.00830 -0.01023 1.17886 D234 -3.04509 -0.00012 -0.00260 -0.00650 -0.00909 -3.05418 D235 1.77243 -0.00020 -0.00901 -0.02132 -0.03034 1.74209 D236 -0.36454 0.00123 -0.01150 -0.02259 -0.03408 -0.39862 D237 -2.45566 -0.00040 -0.01067 -0.02218 -0.03285 -2.48851 D238 -0.96650 0.00064 0.00469 -0.00239 0.00230 -0.96420 D239 1.14632 0.00010 0.00553 -0.00393 0.00159 1.14791 D240 -3.05090 0.00027 0.00579 -0.00262 0.00315 -3.04775 D241 3.03481 -0.00049 0.00986 0.00699 0.01685 3.05166 D242 0.94215 0.00083 0.01228 0.00692 0.01920 0.96135 D243 -1.15467 -0.00005 0.01113 0.00630 0.01742 -1.13725 D244 0.82444 -0.00008 -0.00860 0.00550 -0.00310 0.82134 D245 -1.36240 0.00131 -0.00370 0.00707 0.00336 -1.35904 D246 2.85791 -0.00007 -0.01151 0.00570 -0.00580 2.85210 D247 3.00467 0.00119 -0.00698 0.00607 -0.00091 3.00376 D248 0.81783 0.00257 -0.00209 0.00764 0.00555 0.82338 D249 -1.24505 0.00119 -0.00989 0.00627 -0.00361 -1.24866 D250 -1.22181 -0.00079 -0.01171 0.00486 -0.00686 -1.22867 D251 2.87454 0.00059 -0.00682 0.00643 -0.00040 2.87414 D252 0.81166 -0.00079 -0.01462 0.00506 -0.00956 0.80210 D253 1.74163 -0.00213 0.01501 -0.00759 0.00744 1.74907 D254 -0.44012 -0.00118 0.01128 -0.00637 0.00492 -0.43520 D255 -2.46371 -0.00169 0.00868 -0.00717 0.00147 -2.46224 D256 1.71574 -0.00049 -0.00864 0.01485 0.00620 1.72194 D257 -0.44417 -0.00110 -0.00907 0.01491 0.00584 -0.43832 D258 -2.51032 -0.00174 -0.00811 0.01379 0.00568 -2.50463 D259 -2.91399 0.00018 -0.01591 -0.00673 -0.02265 -2.93663 D260 -0.81084 -0.00093 -0.01550 -0.00675 -0.02225 -0.83308 D261 1.29248 0.00026 -0.01524 -0.00681 -0.02205 1.27043 D262 0.98181 0.00025 -0.00957 -0.00174 -0.01132 0.97049 D263 -3.12310 0.00011 -0.01087 -0.00337 -0.01421 -3.13731 D264 -1.05694 0.00100 -0.00552 -0.00256 -0.00810 -1.06505 Item Value Threshold Converged? Maximum Force 0.018958 0.002500 NO RMS Force 0.001981 0.001667 NO Maximum Displacement 0.194119 0.010000 NO RMS Displacement 0.026379 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104090 0.698701 1.599380 2 6 0 -0.654295 -0.648392 1.511851 3 8 0 0.829176 0.767417 0.360995 4 6 0 -0.799536 1.950336 1.783072 5 8 0 -1.901272 -0.686714 2.223807 6 6 0 0.074922 -1.844052 2.133600 7 6 0 1.810121 1.750324 0.218275 8 6 0 -2.081989 1.677913 2.571291 9 8 0 -0.048050 3.027084 2.353780 10 6 0 -2.753154 0.409596 2.041857 11 8 0 1.433100 -1.972811 1.731896 12 8 0 2.804428 1.132110 -0.598673 13 6 0 1.279056 3.054793 -0.449002 14 8 0 -2.927971 2.815890 2.522596 15 8 0 -3.098952 0.649932 0.691760 16 6 0 1.803958 -3.200953 1.188510 17 6 0 3.995335 1.896226 -0.820303 18 6 0 2.360130 3.688438 -1.323342 19 8 0 0.121285 2.768064 -1.227666 20 6 0 -4.004992 -0.289567 0.103647 21 8 0 1.458620 -3.350667 -0.181671 22 6 0 3.322780 -3.356606 1.365298 23 6 0 3.740865 3.414650 -0.745916 24 6 0 5.136311 1.437534 0.082869 25 8 0 2.097099 5.079051 -1.421606 26 6 0 -3.716159 -0.384317 -1.403655 27 6 0 -5.445430 0.207379 0.293517 28 6 0 2.092246 -2.437424 -1.101601 29 6 0 4.016735 -2.330476 0.477478 30 8 0 3.669552 -3.198365 2.725488 31 8 0 4.676648 4.139993 -1.550292 32 8 0 5.601217 0.181427 -0.392362 33 8 0 -4.652306 -1.315464 -1.985678 34 6 0 -2.312971 -0.840458 -1.764378 35 6 0 -6.445156 -0.704397 -0.435367 36 8 0 -5.781424 0.380068 1.670687 37 6 0 3.626291 -2.572268 -0.983421 38 6 0 1.632661 -2.821756 -2.492621 39 8 0 5.443920 -2.371569 0.683909 40 6 0 -6.003618 -0.965383 -1.883104 41 8 0 -2.003389 -2.055226 -1.098304 42 8 0 -7.760655 -0.179172 -0.357976 43 8 0 4.338989 -1.751310 -1.888855 44 8 0 0.267051 -2.411016 -2.686346 45 8 0 -6.341005 0.201354 -2.620543 46 1 0 0.821323 0.676126 2.434466 47 1 0 -0.850461 -0.851034 0.459283 48 1 0 -1.090481 2.289076 0.788833 49 1 0 -0.488338 -2.746495 1.873483 50 1 0 0.054454 -1.728160 3.225595 51 1 0 2.234127 2.009864 1.203153 52 1 0 -1.825073 1.463505 3.624215 53 1 0 -0.061102 2.924199 3.318875 54 1 0 -3.650092 0.170861 2.621370 55 1 0 1.033377 3.757558 0.355618 56 1 0 -3.823175 2.516066 2.297755 57 1 0 1.277387 -4.025851 1.685073 58 1 0 4.286344 1.681766 -1.854639 59 1 0 2.309468 3.210900 -2.315213 60 1 0 -0.209869 3.628364 -1.533683 61 1 0 -3.855757 -1.280070 0.548804 62 1 0 3.588529 -4.367068 1.009377 63 1 0 3.780820 3.781058 0.292479 64 1 0 4.784205 1.375741 1.121871 65 1 0 5.954969 2.176829 0.050898 66 1 0 2.874238 5.458618 -1.866628 67 1 0 -3.862443 0.610139 -1.849000 68 1 0 -5.513884 1.210740 -0.139575 69 1 0 1.791252 -1.404593 -0.885803 70 1 0 3.688816 -1.330968 0.778776 71 1 0 4.638316 -3.119282 2.736841 72 1 0 5.473520 4.310415 -1.027217 73 1 0 5.883714 -0.397590 0.337116 74 1 0 -2.265686 -0.963506 -2.856528 75 1 0 -1.615841 -0.035218 -1.490131 76 1 0 -6.443197 -1.690056 0.058953 77 1 0 -5.990666 -0.492093 2.044542 78 1 0 3.884054 -3.614270 -1.237571 79 1 0 1.727938 -3.908845 -2.617362 80 1 0 2.277976 -2.316369 -3.220345 81 1 0 5.824152 -2.891005 -0.045437 82 1 0 -6.546311 -1.830774 -2.287496 83 1 0 -1.126684 -2.335111 -1.436536 84 1 0 -7.958915 0.266654 -1.193279 85 1 0 4.630632 -0.941266 -1.419425 86 1 0 -0.051072 -2.831093 -3.499584 87 1 0 -6.068242 0.042593 -3.539108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0994688 0.0475558 0.0410585 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6947.5634161504 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32315533 A.U. after 11 cycles Convg = 0.2537D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008329917 RMS 0.001459348 Step number 51 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.16D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -91.85400 0.00037 0.00224 0.00277 0.00311 Eigenvalues --- 0.00343 0.00450 0.00491 0.00528 0.00550 Eigenvalues --- 0.00687 0.00717 0.00779 0.00902 0.00947 Eigenvalues --- 0.01056 0.01119 0.01160 0.01228 0.01301 Eigenvalues --- 0.01311 0.01325 0.01328 0.01339 0.01351 Eigenvalues --- 0.01387 0.01403 0.01467 0.01613 0.01677 Eigenvalues --- 0.01948 0.02335 0.02417 0.02639 0.02775 Eigenvalues --- 0.02901 0.02973 0.03053 0.03087 0.03272 Eigenvalues --- 0.03364 0.03549 0.04005 0.04063 0.04200 Eigenvalues --- 0.04344 0.04382 0.04467 0.04549 0.04580 Eigenvalues --- 0.04629 0.04642 0.04748 0.04810 0.04850 Eigenvalues --- 0.04885 0.04955 0.04988 0.05038 0.05097 Eigenvalues --- 0.05157 0.05190 0.05252 0.05278 0.05399 Eigenvalues --- 0.05519 0.05565 0.05703 0.05749 0.05860 Eigenvalues --- 0.05921 0.05956 0.05973 0.06065 0.06113 Eigenvalues --- 0.06176 0.06275 0.06369 0.06435 0.06523 Eigenvalues --- 0.06560 0.06625 0.06716 0.06753 0.06817 Eigenvalues --- 0.06894 0.06961 0.07013 0.07057 0.07205 Eigenvalues --- 0.07274 0.07340 0.07532 0.07822 0.07975 Eigenvalues --- 0.08097 0.08404 0.08678 0.09019 0.09065 Eigenvalues --- 0.09336 0.09612 0.10220 0.10404 0.10805 Eigenvalues --- 0.10876 0.11171 0.11264 0.11401 0.11582 Eigenvalues --- 0.11650 0.11755 0.12618 0.13320 0.13529 Eigenvalues --- 0.13746 0.13962 0.14283 0.14783 0.15233 Eigenvalues --- 0.15510 0.15792 0.15931 0.15986 0.15997 Eigenvalues --- 0.16003 0.16016 0.16030 0.16064 0.16091 Eigenvalues --- 0.16150 0.16180 0.16371 0.16520 0.16649 Eigenvalues --- 0.16998 0.17075 0.17210 0.17552 0.17738 Eigenvalues --- 0.17996 0.18479 0.18579 0.18908 0.19155 Eigenvalues --- 0.19331 0.19517 0.19765 0.20090 0.20269 Eigenvalues --- 0.20792 0.20927 0.21797 0.22320 0.22592 Eigenvalues --- 0.23355 0.23986 0.24606 0.25267 0.25538 Eigenvalues --- 0.25848 0.26168 0.26376 0.26592 0.26796 Eigenvalues --- 0.26977 0.27011 0.27029 0.27302 0.27528 Eigenvalues --- 0.27626 0.27683 0.27943 0.28282 0.28538 Eigenvalues --- 0.29085 0.30390 0.31654 0.32176 0.33929 Eigenvalues --- 0.34171 0.34201 0.34224 0.34265 0.34289 Eigenvalues --- 0.34290 0.34303 0.34317 0.34336 0.34369 Eigenvalues --- 0.34389 0.34403 0.34411 0.34431 0.34471 Eigenvalues --- 0.34508 0.34525 0.34570 0.34587 0.34597 Eigenvalues --- 0.34620 0.34662 0.34721 0.34764 0.34812 Eigenvalues --- 0.34887 0.35372 0.35875 0.37088 0.37490 Eigenvalues --- 0.37687 0.37965 0.38041 0.38538 0.38772 Eigenvalues --- 0.38894 0.38972 0.39294 0.40194 0.40767 Eigenvalues --- 0.40982 0.41171 0.41277 0.41383 0.41431 Eigenvalues --- 0.41465 0.41648 0.41768 0.41827 0.42124 Eigenvalues --- 0.42447 0.42654 0.44261 0.46787 0.47568 Eigenvalues --- 0.50917 0.51047 0.51085 0.51160 0.51242 Eigenvalues --- 0.51319 0.51341 0.51366 0.51383 0.51406 Eigenvalues --- 0.51456 0.51541 0.51973 0.52400 0.59998 Eigenvalues --- 0.77509 0.87308 2.52860 5.96632 15.71590 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 91.853998 Eigenvector: 1 R1 -0.03067 R2 0.03265 R3 -0.01332 R4 -0.01700 R5 -0.00526 R6 -0.03580 R7 -0.01366 R8 0.01487 R9 0.02498 R10 0.01180 R11 -0.01828 R12 -0.06549 R13 0.01552 R14 -0.00642 R15 -0.00366 R16 -0.03611 R17 -0.00709 R18 0.01548 R19 0.06564 R20 0.03037 R21 -0.00902 R22 -0.00292 R23 -0.03292 R24 0.02073 R25 -0.10297 R26 -0.03560 R27 -0.04112 R28 0.00947 R29 -0.01255 R30 0.00278 R31 -0.02548 R32 0.07579 R33 -0.01310 R34 0.01062 R35 0.01759 R36 0.01893 R37 -0.01763 R38 -0.04108 R39 -0.00534 R40 0.01164 R41 0.00430 R42 -0.03629 R43 -0.07503 R44 -0.00783 R45 0.03877 R46 -0.03094 R47 -0.00365 R48 0.00650 R49 0.00680 R50 0.01285 R51 -0.01743 R52 -0.00386 R53 0.02538 R54 0.00058 R55 0.01941 R56 0.01637 R57 -0.00208 R58 -0.01535 R59 0.02389 R60 -0.00687 R61 -0.02397 R62 0.02180 R63 0.01704 R64 -0.02456 R65 -0.04424 R66 0.01198 R67 -0.00541 R68 0.00283 R69 -0.01580 R70 0.01838 R71 0.06239 R72 -0.01197 R73 0.00555 R74 -0.03202 R75 0.15128 R76 0.03722 R77 0.00727 R78 0.06326 R79 -0.01716 R80 0.08187 R81 -0.01283 R82 -0.00663 R83 0.04075 R84 -0.02420 R85 0.01620 R86 0.02966 R87 -0.11228 R88 -0.00464 R89 0.00694 R90 0.01370 A1 -0.10914 A2 -0.00192 A3 0.01109 A4 0.08986 A5 -0.01286 A6 0.01988 A7 0.04018 A8 0.01912 A9 -0.01745 A10 0.03268 A11 -0.00998 A12 -0.06862 A13 0.23118 A14 0.00414 A15 0.01874 A16 -0.02142 A17 0.01461 A18 -0.02169 A19 0.00245 A20 -0.04895 A21 -0.09922 A22 -0.03217 A23 0.10325 A24 0.04008 A25 0.00043 A26 -0.00703 A27 -0.07670 A28 0.02492 A29 0.02274 A30 0.01748 A31 -0.01161 A32 0.01980 A33 -0.02467 A34 -0.00276 A35 0.02844 A36 0.02849 A37 -0.00980 A38 -0.01916 A39 0.00430 A40 0.04485 A41 -0.17118 A42 0.00502 A43 0.13125 A44 -0.01386 A45 -0.00035 A46 0.11975 A47 0.01376 A48 -0.00421 A49 0.01304 A50 -0.00473 A51 -0.04126 A52 0.03149 A53 0.00709 A54 0.02647 A55 -0.22945 A56 -0.04345 A57 0.00774 A58 0.03465 A59 -0.00614 A60 0.00815 A61 -0.00070 A62 -0.01700 A63 0.14041 A64 -0.05326 A65 -0.14230 A66 0.05289 A67 0.02333 A68 0.00864 A69 0.00454 A70 -0.01099 A71 -0.00461 A72 -0.00441 A73 0.00662 A74 0.00359 A75 0.07202 A76 -0.07039 A77 -0.00380 A78 0.03177 A79 -0.04624 A80 0.01954 A81 0.00129 A82 -0.01970 A83 0.01533 A84 -0.00023 A85 -0.00419 A86 0.00023 A87 0.00800 A88 0.02202 A89 0.01487 A90 -0.02077 A91 -0.02885 A92 0.00663 A93 0.00597 A94 0.14080 A95 -0.00806 A96 -0.06176 A97 -0.06066 A98 -0.01602 A99 0.00261 A100 -0.01910 A101 -0.01750 A102 -0.08043 A103 0.02956 A104 0.06209 A105 -0.00685 A106 0.01500 A107 -0.00239 A108 -0.05401 A109 0.01357 A110 0.04399 A111 -0.01028 A112 0.01014 A113 -0.02798 A114 0.05742 A115 -0.01495 A116 -0.03076 A117 0.01769 A118 -0.00120 A119 0.04732 A120 0.01313 A121 -0.01171 A122 -0.06684 A123 -0.01875 A124 0.03693 A125 0.00578 A126 -0.01257 A127 -0.15696 A128 -0.01320 A129 -0.01111 A130 0.04378 A131 -0.01396 A132 -0.00458 A133 -0.00933 A134 -0.00299 A135 0.02851 A136 -0.09258 A137 0.00499 A138 0.07860 A139 -0.06004 A140 0.04125 A141 0.01844 A142 0.01114 A143 0.04391 A144 -0.00145 A145 -0.06522 A146 0.00512 A147 0.00776 A148 0.09261 A149 -0.00017 A150 -0.01221 A151 -0.02183 A152 -0.06123 A153 0.00291 A154 -0.07476 A155 -0.03335 A156 0.01258 A157 0.01482 A158 0.04314 A159 -0.01183 A160 -0.02860 A161 0.00068 A162 0.23924 A163 -0.02961 A164 -0.05343 A165 -0.04738 D1 -0.05565 D2 -0.14402 D3 -0.05503 D4 -0.02104 D5 -0.10940 D6 -0.02042 D7 0.01244 D8 -0.07593 D9 0.01306 D10 0.01744 D11 0.03828 D12 -0.03204 D13 -0.01265 D14 0.02573 D15 0.02645 D16 -0.08992 D17 -0.05154 D18 -0.05082 D19 -0.04102 D20 -0.00264 D21 -0.00193 D22 0.01564 D23 0.08417 D24 0.01879 D25 0.05795 D26 0.09679 D27 0.06830 D28 -0.02505 D29 0.01379 D30 -0.01471 D31 -0.00376 D32 0.03508 D33 0.00659 D34 -0.09476 D35 -0.10934 D36 -0.04995 D37 0.05392 D38 0.03675 D39 0.04441 D40 0.01297 D41 -0.00420 D42 0.00346 D43 0.01494 D44 -0.00224 D45 0.00543 D46 -0.02148 D47 0.01007 D48 -0.00686 D49 -0.00123 D50 0.08449 D51 -0.01051 D52 0.19160 D53 0.10916 D54 0.12366 D55 -0.02010 D56 -0.01289 D57 -0.04129 D58 0.08584 D59 0.03989 D60 0.05310 D61 0.01669 D62 -0.02926 D63 -0.01606 D64 0.02588 D65 -0.02007 D66 -0.00687 D67 -0.01023 D68 0.08784 D69 0.01455 D70 -0.01201 D71 0.08606 D72 0.01276 D73 -0.02578 D74 0.07229 D75 -0.00101 D76 0.00302 D77 0.01693 D78 0.02438 D79 -0.05070 D80 -0.00962 D81 0.05329 D82 0.00147 D83 -0.02949 D84 -0.00439 D85 -0.00609 D86 -0.09665 D87 -0.02944 D88 0.00086 D89 -0.00190 D90 -0.00611 D91 0.01491 D92 0.01215 D93 0.00794 D94 0.01142 D95 0.00866 D96 0.00445 D97 0.00745 D98 -0.01650 D99 0.00085 D100 0.09396 D101 0.05433 D102 0.07872 D103 -0.04075 D104 -0.01624 D105 -0.01693 D106 0.03524 D107 0.02697 D108 0.04521 D109 -0.01758 D110 -0.02585 D111 -0.00761 D112 -0.01163 D113 -0.01990 D114 -0.00166 D115 0.02206 D116 0.03538 D117 0.03188 D118 -0.03639 D119 -0.02307 D120 -0.02658 D121 -0.01929 D122 -0.00597 D123 -0.00947 D124 -0.00790 D125 -0.01725 D126 0.02112 D127 -0.03093 D128 -0.04028 D129 -0.00191 D130 -0.03255 D131 -0.04190 D132 -0.00354 D133 -0.01843 D134 -0.00493 D135 -0.01056 D136 -0.00982 D137 0.00368 D138 -0.00196 D139 -0.00742 D140 0.00609 D141 0.00045 D142 0.00482 D143 -0.00614 D144 -0.00198 D145 0.02297 D146 0.00954 D147 0.02150 D148 -0.00215 D149 -0.01559 D150 -0.00362 D151 0.01286 D152 -0.00057 D153 0.01140 D154 0.03615 D155 0.05074 D156 0.04170 D157 -0.02877 D158 -0.01419 D159 -0.02323 D160 -0.00404 D161 0.01054 D162 0.00150 D163 0.00179 D164 -0.01716 D165 0.00746 D166 0.00521 D167 0.04813 D168 0.00314 D169 0.00199 D170 0.04491 D171 -0.00007 D172 -0.00551 D173 0.03742 D174 -0.00757 D175 0.01301 D176 -0.00420 D177 -0.00118 D178 0.01033 D179 -0.00701 D180 -0.00165 D181 -0.07442 D182 -0.02888 D183 -0.07506 D184 0.02515 D185 -0.04530 D186 0.00361 D187 -0.03025 D188 -0.01485 D189 -0.00297 D190 -0.00055 D191 0.01485 D192 0.02673 D193 -0.03328 D194 -0.01788 D195 -0.00600 D196 0.02190 D197 -0.03267 D198 -0.03181 D199 0.06140 D200 0.00683 D201 0.00769 D202 0.03074 D203 -0.02383 D204 -0.02297 D205 0.01125 D206 0.00015 D207 0.01626 D208 0.01496 D209 0.05981 D210 0.02587 D211 -0.02002 D212 0.02482 D213 -0.00912 D214 -0.01020 D215 0.03465 D216 0.00071 D217 0.04113 D218 0.01013 D219 0.01382 D220 0.02457 D221 -0.00643 D222 -0.00274 D223 0.02604 D224 -0.00496 D225 -0.00127 D226 0.01042 D227 0.02904 D228 0.00365 D229 0.01536 D230 0.03399 D231 0.00860 D232 0.00772 D233 0.02635 D234 0.00095 D235 -0.01189 D236 -0.03543 D237 0.00227 D238 -0.03072 D239 0.01060 D240 -0.00781 D241 0.03547 D242 -0.00910 D243 0.00421 D244 0.00810 D245 -0.01714 D246 -0.00151 D247 -0.03242 D248 -0.05766 D249 -0.04203 D250 0.02234 D251 -0.00290 D252 0.01274 D253 0.08435 D254 0.05868 D255 0.06215 D256 0.02703 D257 0.02951 D258 0.05509 D259 -0.01217 D260 0.03347 D261 -0.01627 D262 -0.01308 D263 -0.01583 D264 -0.02046 Cosine: 0.603 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.40632 1.02496 -0.60760 0.38003 -0.20370 Cosine: 0.694 > 0.670 Length: 0.720 GDIIS step was calculated using 5 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01756932 RMS(Int)= 0.00014670 Iteration 2 RMS(Cart)= 0.00021579 RMS(Int)= 0.00001890 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001890 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92601 0.00193 -0.00050 -0.00011 -0.00064 2.92537 R2 2.71494 -0.00064 -0.00056 0.00099 0.00043 2.71537 R3 2.93782 0.00077 -0.00043 0.00058 0.00013 2.93795 R4 2.08067 0.00052 -0.00002 -0.00009 -0.00011 2.08056 R5 2.71444 0.00116 0.00007 0.00003 0.00010 2.71454 R6 2.89562 0.00170 -0.00003 -0.00020 -0.00023 2.89539 R7 2.05923 0.00046 0.00011 0.00018 0.00030 2.05953 R8 2.63800 0.00032 -0.00067 0.00051 -0.00017 2.63783 R9 2.89084 -0.00069 -0.00005 0.00091 0.00087 2.89172 R10 2.70556 -0.00042 -0.00015 0.00039 0.00023 2.70579 R11 2.05963 0.00055 0.00010 -0.00002 0.00008 2.05971 R12 2.64609 0.00202 0.00031 -0.00093 -0.00060 2.64549 R13 2.68753 0.00011 0.00022 -0.00021 0.00001 2.68754 R14 2.06951 0.00021 -0.00002 -0.00016 -0.00018 2.06933 R15 2.07552 0.00007 -0.00000 0.00007 0.00007 2.07559 R16 2.69790 0.00145 -0.00006 0.00048 0.00044 2.69834 R17 2.94514 0.00018 0.00016 0.00073 0.00089 2.94603 R18 2.08481 -0.00045 -0.00008 0.00004 -0.00005 2.08476 R19 2.89035 -0.00225 -0.00015 -0.00049 -0.00061 2.88974 R20 2.68118 -0.00082 -0.00012 0.00015 0.00003 2.68121 R21 2.08781 0.00018 0.00010 -0.00046 -0.00036 2.08744 R22 1.83427 0.00012 0.00001 -0.00010 -0.00009 1.83418 R23 2.67254 0.00081 0.00012 0.00056 0.00068 2.67323 R24 2.06779 -0.00062 -0.00010 -0.00018 -0.00028 2.06751 R25 2.63286 0.00402 0.00016 0.00072 0.00088 2.63374 R26 2.70650 0.00193 -0.00046 0.00019 -0.00028 2.70622 R27 2.88745 0.00100 -0.00001 -0.00100 -0.00102 2.88643 R28 2.69176 -0.00028 -0.00015 -0.00050 -0.00065 2.69110 R29 2.07151 0.00027 0.00015 0.00042 0.00056 2.07208 R30 1.83395 -0.00005 -0.00004 0.00009 0.00005 1.83400 R31 2.70531 0.00070 0.00023 -0.00083 -0.00060 2.70471 R32 2.68519 -0.00162 0.00003 0.00006 0.00008 2.68527 R33 2.90447 0.00040 0.00037 -0.00144 -0.00108 2.90339 R34 2.07380 -0.00030 -0.00003 -0.00005 -0.00008 2.07372 R35 2.91282 -0.00068 0.00005 0.00042 0.00045 2.91326 R36 2.88327 -0.00036 -0.00042 0.00129 0.00087 2.88414 R37 2.07055 0.00053 0.00012 0.00004 0.00016 2.07071 R38 2.87512 0.00100 -0.00023 0.00012 -0.00010 2.87502 R39 2.68091 0.00019 0.00010 -0.00010 -0.00000 2.68091 R40 2.08249 -0.00035 -0.00003 -0.00013 -0.00016 2.08233 R41 1.83549 -0.00013 -0.00001 0.00006 0.00005 1.83554 R42 2.90573 0.00051 -0.00004 0.00023 0.00020 2.90593 R43 2.90174 0.00238 0.00020 0.00083 0.00102 2.90276 R44 2.07141 0.00024 -0.00011 0.00021 0.00010 2.07152 R45 2.72656 -0.00070 0.00026 -0.00019 0.00008 2.72663 R46 2.88005 0.00047 0.00001 0.00029 0.00030 2.88035 R47 2.66941 0.00014 -0.00006 -0.00013 -0.00018 2.66922 R48 2.08585 -0.00020 -0.00008 0.00015 0.00007 2.08591 R49 2.70491 -0.00015 -0.00006 0.00005 -0.00002 2.70489 R50 2.08223 -0.00040 0.00010 0.00003 0.00013 2.08236 R51 2.68566 0.00041 -0.00031 0.00064 0.00033 2.68599 R52 2.07640 0.00013 0.00008 0.00004 0.00012 2.07652 R53 2.08537 -0.00076 0.00002 0.00018 0.00020 2.08557 R54 1.83806 -0.00000 -0.00004 -0.00008 -0.00012 1.83793 R55 2.72681 -0.00059 -0.00000 0.00056 0.00057 2.72738 R56 2.87034 -0.00122 0.00014 -0.00020 -0.00006 2.87028 R57 2.07756 0.00005 0.00001 0.00003 0.00004 2.07760 R58 2.90432 0.00059 -0.00016 0.00085 0.00068 2.90500 R59 2.69861 -0.00080 0.00016 -0.00071 -0.00055 2.69806 R60 2.06922 0.00017 0.00005 -0.00006 -0.00001 2.06920 R61 2.91866 0.00046 0.00016 0.00044 0.00061 2.91927 R62 2.86209 -0.00021 -0.00026 0.00020 -0.00006 2.86202 R63 2.07346 -0.00053 0.00001 -0.00036 -0.00035 2.07311 R64 2.89390 0.00049 0.00017 -0.00107 -0.00090 2.89299 R65 2.72616 0.00141 0.00009 -0.00084 -0.00075 2.72541 R66 2.06779 -0.00043 -0.00007 -0.00024 -0.00031 2.06748 R67 1.83691 0.00019 -0.00008 0.00011 0.00003 1.83695 R68 1.82987 -0.00007 -0.00001 0.00002 0.00001 1.82988 R69 1.83916 0.00065 0.00038 -0.00129 -0.00091 1.83825 R70 2.64502 -0.00044 -0.00020 0.00103 0.00083 2.64585 R71 2.68258 -0.00232 -0.00026 -0.00043 -0.00069 2.68189 R72 2.07884 0.00039 0.00012 0.00016 0.00028 2.07912 R73 2.07837 -0.00013 -0.00006 0.00037 0.00031 2.07867 R74 2.90245 0.00095 0.00039 -0.00172 -0.00134 2.90110 R75 2.68074 -0.00464 0.00051 -0.00256 -0.00204 2.67870 R76 2.08374 -0.00115 0.00017 -0.00110 -0.00093 2.08281 R77 1.83626 -0.00021 -0.00002 -0.00003 -0.00005 1.83621 R78 2.67363 -0.00223 0.00023 -0.00080 -0.00058 2.67305 R79 2.08453 0.00060 -0.00008 0.00092 0.00083 2.08537 R80 2.71958 -0.00322 -0.00014 -0.00045 -0.00059 2.71899 R81 2.07560 0.00040 0.00005 0.00021 0.00027 2.07587 R82 2.07132 0.00020 -0.00002 -0.00005 -0.00007 2.07125 R83 1.83832 -0.00115 -0.00012 -0.00018 -0.00031 1.83802 R84 2.68509 0.00076 -0.00019 0.00038 0.00019 2.68528 R85 2.07608 -0.00049 0.00006 -0.00040 -0.00034 2.07574 R86 1.85285 -0.00110 0.00002 0.00017 0.00020 1.85304 R87 1.82806 0.00375 -0.00059 0.00100 0.00042 1.82848 R88 1.85308 0.00035 -0.00001 -0.00038 -0.00039 1.85269 R89 1.83121 -0.00023 -0.00009 -0.00015 -0.00023 1.83098 R90 1.83543 -0.00037 -0.00005 0.00009 0.00004 1.83547 A1 1.81325 0.00420 -0.00071 -0.00120 -0.00188 1.81136 A2 2.00692 -0.00031 0.00017 0.00086 0.00091 2.00783 A3 1.92207 0.00004 0.00053 0.00065 0.00122 1.92329 A4 1.93552 -0.00310 -0.00034 0.00086 0.00051 1.93604 A5 1.90284 0.00025 -0.00006 -0.00137 -0.00144 1.90140 A6 1.88128 -0.00095 0.00040 0.00007 0.00050 1.88178 A7 2.00467 -0.00166 -0.00016 0.00050 0.00027 2.00494 A8 2.00737 0.00099 -0.00012 0.00023 0.00015 2.00752 A9 1.88027 0.00020 -0.00075 -0.00147 -0.00222 1.87806 A10 1.76318 -0.00204 0.00178 -0.00106 0.00076 1.76394 A11 1.89391 0.00068 0.00021 0.00210 0.00232 1.89622 A12 1.90975 0.00192 -0.00087 -0.00009 -0.00098 1.90877 A13 2.06741 -0.00833 -0.00019 0.00041 0.00022 2.06763 A14 1.98754 0.00016 -0.00051 0.00215 0.00156 1.98911 A15 1.92570 -0.00076 0.00001 -0.00103 -0.00099 1.92472 A16 1.87297 0.00075 0.00025 -0.00096 -0.00069 1.87228 A17 1.94826 -0.00089 0.00034 0.00026 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-0.00044 0.00318 0.00733 0.01055 -2.91369 D127 -2.78285 0.00134 0.00238 0.00834 0.01068 -2.77217 D128 1.36753 0.00129 0.00266 0.00893 0.01156 1.37910 D129 -0.69174 0.00026 0.00283 0.00904 0.01184 -0.67990 D130 -0.73872 0.00106 0.00276 0.00776 0.01052 -0.72820 D131 -2.87152 0.00101 0.00304 0.00836 0.01140 -2.86012 D132 1.35239 -0.00002 0.00321 0.00847 0.01167 1.36407 D133 1.13971 0.00066 -0.00004 0.00224 0.00213 1.14184 D134 -3.05158 0.00021 0.00038 0.00156 0.00191 -3.04967 D135 -0.98111 0.00035 0.00027 0.00223 0.00248 -0.97863 D136 -3.03579 0.00031 0.00002 0.00042 0.00040 -3.03539 D137 -0.94389 -0.00014 0.00044 -0.00026 0.00018 -0.94371 D138 1.12657 0.00001 0.00033 0.00042 0.00075 1.12733 D139 -0.90842 0.00027 -0.00006 0.00180 0.00171 -0.90672 D140 1.18347 -0.00018 0.00037 0.00112 0.00148 1.18496 D141 -3.02925 -0.00004 0.00026 0.00179 0.00206 -3.02719 D142 2.99544 -0.00020 0.00091 -0.00138 -0.00049 2.99495 D143 0.86608 0.00027 0.00094 -0.00076 0.00021 0.86628 D144 -1.23142 0.00006 0.00089 -0.00170 -0.00081 -1.23223 D145 -3.12351 -0.00063 -0.00016 0.00016 0.00001 -3.12350 D146 1.04773 -0.00006 -0.00034 0.00018 -0.00016 1.04757 D147 -1.05120 -0.00048 -0.00044 0.00099 0.00055 -1.05065 D148 -1.04846 -0.00003 -0.00001 0.00034 0.00033 -1.04812 D149 3.12278 0.00053 -0.00019 0.00036 0.00017 3.12294 D150 1.02385 0.00012 -0.00029 0.00117 0.00088 1.02472 D151 1.07281 -0.00044 0.00009 0.00063 0.00073 1.07354 D152 -1.03914 0.00013 -0.00009 0.00065 0.00056 -1.03858 D153 -3.13807 -0.00028 -0.00018 0.00146 0.00127 -3.13680 D154 3.05023 -0.00111 -0.00071 0.00598 0.00526 3.05549 D155 -1.02692 -0.00146 -0.00058 0.00635 0.00576 -1.02116 D156 0.97989 -0.00124 -0.00053 0.00521 0.00468 0.98457 D157 0.97935 0.00077 -0.00063 0.00589 0.00524 0.98459 D158 -3.09779 0.00042 -0.00051 0.00626 0.00574 -3.09205 D159 -1.09098 0.00063 -0.00045 0.00512 0.00466 -1.08632 D160 -1.10685 0.00010 -0.00064 0.00648 0.00583 -1.10101 D161 1.09919 -0.00025 -0.00052 0.00685 0.00634 1.10553 D162 3.10601 -0.00004 -0.00047 0.00571 0.00525 3.11126 D163 1.00661 -0.00010 0.00245 -0.00491 -0.00247 1.00414 D164 3.09500 -0.00058 0.00289 -0.00441 -0.00152 3.09348 D165 -1.10622 -0.00042 0.00210 -0.00406 -0.00195 -1.10817 D166 -1.04311 -0.00058 0.00044 -0.00124 -0.00079 -1.04390 D167 3.06773 -0.00165 0.00068 -0.00350 -0.00282 3.06492 D168 1.03794 -0.00028 0.00015 -0.00080 -0.00065 1.03729 D169 3.11999 -0.00037 0.00028 -0.00132 -0.00103 3.11896 D170 0.94765 -0.00144 0.00053 -0.00358 -0.00305 0.94460 D171 -1.08214 -0.00007 -0.00000 -0.00088 -0.00088 -1.08303 D172 0.98092 -0.00010 0.00077 -0.00216 -0.00138 0.97953 D173 -1.19142 -0.00117 0.00101 -0.00442 -0.00341 -1.19483 D174 3.06197 0.00020 0.00048 -0.00172 -0.00124 3.06073 D175 -2.93760 -0.00052 -0.00563 0.01492 0.00930 -2.92830 D176 -0.83420 0.00043 -0.00511 0.01491 0.00979 -0.82441 D177 1.28354 -0.00001 -0.00551 0.01511 0.00960 1.29314 D178 -1.50918 -0.00027 0.00197 -0.00187 0.00008 -1.50909 D179 2.72042 0.00014 0.00160 -0.00119 0.00044 2.72085 D180 0.65456 0.00005 0.00171 -0.00155 0.00016 0.65471 D181 -2.53287 0.00175 0.00258 -0.02430 -0.02172 -2.55460 D182 -0.42271 0.00086 0.00199 -0.02417 -0.02218 -0.44489 D183 1.66156 0.00200 0.00256 -0.02469 -0.02213 1.63943 D184 1.07728 -0.00053 0.00071 -0.00288 -0.00219 1.07509 D185 -3.01887 0.00064 0.00164 -0.00382 -0.00219 -3.02106 D186 -0.98316 -0.00028 0.00127 -0.00355 -0.00228 -0.98544 D187 0.92099 0.00070 0.00146 -0.00107 0.00039 0.92139 D188 3.04414 0.00024 0.00105 -0.00071 0.00033 3.04448 D189 -1.21436 0.00007 0.00128 -0.00238 -0.00111 -1.21546 D190 -1.19298 0.00003 0.00106 -0.00084 0.00022 -1.19275 D191 0.93017 -0.00044 0.00064 -0.00048 0.00017 0.93034 D192 2.95486 -0.00060 0.00087 -0.00216 -0.00127 2.95358 D193 3.03027 0.00081 0.00135 -0.00159 -0.00024 3.03004 D194 -1.12977 0.00034 0.00093 -0.00123 -0.00029 -1.13006 D195 0.89492 0.00018 0.00117 -0.00290 -0.00174 0.89318 D196 -0.85518 -0.00064 0.00124 -0.01048 -0.00922 -0.86439 D197 -3.05156 0.00111 -0.00071 -0.00729 -0.00799 -3.05955 D198 1.16509 0.00097 0.00054 -0.00772 -0.00717 1.15792 D199 -3.06303 -0.00185 0.00077 -0.01083 -0.01004 -3.07307 D200 1.02378 -0.00010 -0.00117 -0.00764 -0.00882 1.01496 D201 -1.04276 -0.00025 0.00008 -0.00807 -0.00800 -1.05076 D202 1.20939 -0.00098 0.00128 -0.01169 -0.01041 1.19898 D203 -0.98699 0.00077 -0.00067 -0.00850 -0.00918 -0.99617 D204 -3.05353 0.00063 0.00058 -0.00893 -0.00836 -3.06189 D205 -1.38815 -0.00044 0.00064 -0.00481 -0.00416 -1.39231 D206 0.80827 -0.00009 0.00146 -0.00696 -0.00551 0.80277 D207 2.85652 -0.00052 0.00069 -0.00394 -0.00325 2.85327 D208 -0.97864 -0.00027 -0.00278 0.00673 0.00396 -0.97468 D209 3.09962 -0.00176 -0.00268 0.00962 0.00694 3.10657 D210 1.05147 -0.00067 -0.00301 0.00753 0.00453 1.05600 D211 -3.02905 0.00051 -0.00222 0.00595 0.00374 -3.02531 D212 1.04921 -0.00098 -0.00211 0.00884 0.00673 1.05594 D213 -0.99894 0.00012 -0.00244 0.00676 0.00431 -0.99463 D214 1.14086 0.00037 -0.00291 0.00764 0.00473 1.14559 D215 -1.06407 -0.00112 -0.00281 0.01053 0.00772 -1.05635 D216 -3.11222 -0.00003 -0.00314 0.00845 0.00531 -3.10691 D217 1.29021 -0.00078 -0.00038 0.00300 0.00262 1.29284 D218 -0.82639 -0.00004 -0.00041 0.00272 0.00232 -0.82406 D219 -2.90159 0.00001 -0.00072 0.00320 0.00249 -2.89911 D220 -2.91652 -0.00067 -0.00133 0.00636 0.00502 -2.91149 D221 1.25007 0.00008 -0.00135 0.00608 0.00473 1.25479 D222 -0.82514 0.00012 -0.00166 0.00656 0.00489 -0.82025 D223 -0.80113 -0.00089 0.00011 0.00278 0.00289 -0.79824 D224 -2.91773 -0.00015 0.00009 0.00250 0.00259 -2.91514 D225 1.29025 -0.00010 -0.00023 0.00298 0.00275 1.29300 D226 1.04043 -0.00026 0.00146 -0.00489 -0.00344 1.03699 D227 -3.03134 -0.00079 0.00309 -0.01155 -0.00847 -3.03981 D228 -0.98120 -0.00003 0.00202 -0.00713 -0.00511 -0.98632 D229 -3.09335 -0.00055 0.00177 -0.00305 -0.00128 -3.09464 D230 -0.88194 -0.00108 0.00340 -0.00971 -0.00631 -0.88825 D231 1.16820 -0.00032 0.00233 -0.00529 -0.00296 1.16524 D232 -1.03255 -0.00027 0.00182 -0.00531 -0.00349 -1.03605 D233 1.17886 -0.00080 0.00344 -0.01197 -0.00852 1.17034 D234 -3.05418 -0.00004 0.00237 -0.00754 -0.00517 -3.05935 D235 1.74209 0.00004 0.00938 -0.02257 -0.01319 1.72891 D236 -0.39862 0.00098 0.00958 -0.02477 -0.01518 -0.41380 D237 -2.48851 -0.00037 0.00968 -0.02385 -0.01417 -2.50268 D238 -0.96420 0.00082 0.00059 -0.00327 -0.00266 -0.96686 D239 1.14791 -0.00039 0.00139 -0.00494 -0.00354 1.14437 D240 -3.04775 0.00019 0.00105 -0.00397 -0.00291 -3.05065 D241 3.05166 -0.00098 -0.00197 0.00089 -0.00108 3.05058 D242 0.96135 0.00052 -0.00139 0.00162 0.00023 0.96159 D243 -1.13725 -0.00029 -0.00127 0.00125 -0.00002 -1.13727 D244 0.82134 -0.00012 -0.00171 0.01007 0.00836 0.82969 D245 -1.35904 0.00054 -0.00205 0.01081 0.00876 -1.35028 D246 2.85210 0.00008 -0.00228 0.01103 0.00875 2.86086 D247 3.00376 0.00112 -0.00126 0.01230 0.01105 3.01480 D248 0.82338 0.00178 -0.00160 0.01304 0.01145 0.83483 D249 -1.24866 0.00132 -0.00183 0.01327 0.01144 -1.23722 D250 -1.22867 -0.00052 -0.00117 0.00866 0.00749 -1.22118 D251 2.87414 0.00014 -0.00151 0.00940 0.00789 2.88203 D252 0.80210 -0.00032 -0.00174 0.00962 0.00788 0.80998 D253 1.74907 -0.00228 0.00850 -0.03163 -0.02314 1.72593 D254 -0.43520 -0.00149 0.00730 -0.02910 -0.02177 -0.45697 D255 -2.46224 -0.00155 0.00733 -0.02896 -0.02166 -2.48390 D256 1.72194 -0.00058 -0.00701 0.03489 0.02788 1.74982 D257 -0.43832 -0.00086 -0.00715 0.03806 0.03092 -0.40740 D258 -2.50463 -0.00154 -0.00655 0.03599 0.02945 -2.47519 D259 -2.93663 0.00032 -0.00036 0.00150 0.00114 -2.93550 D260 -0.83308 -0.00088 -0.00019 0.00176 0.00157 -0.83152 D261 1.27043 0.00034 -0.00003 0.00183 0.00180 1.27224 D262 0.97049 0.00046 -0.00214 0.00265 0.00054 0.97103 D263 -3.13731 0.00048 -0.00187 0.00129 -0.00058 -3.13789 D264 -1.06505 0.00064 -0.00165 0.00122 -0.00044 -1.06549 Item Value Threshold Converged? Maximum Force 0.008330 0.002500 NO RMS Force 0.001459 0.001667 YES Maximum Displacement 0.104808 0.010000 NO RMS Displacement 0.017573 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103018 0.691892 1.611054 2 6 0 -0.651803 -0.656193 1.514425 3 8 0 0.826131 0.768964 0.371746 4 6 0 -0.802592 1.940759 1.804152 5 8 0 -1.901202 -0.701180 2.221833 6 6 0 0.078623 -1.853570 2.131132 7 6 0 1.807132 1.752381 0.233872 8 6 0 -2.088648 1.661293 2.584897 9 8 0 -0.052648 3.012224 2.387012 10 6 0 -2.754465 0.394618 2.045803 11 8 0 1.434532 -1.978640 1.720674 12 8 0 2.804640 1.137698 -0.582246 13 6 0 1.275829 3.058027 -0.432007 14 8 0 -2.939654 2.795759 2.541703 15 8 0 -3.098102 0.644290 0.696470 16 6 0 1.798896 -3.204019 1.165586 17 6 0 3.994377 1.903367 -0.803824 18 6 0 2.348600 3.680736 -1.323322 19 8 0 0.106724 2.776905 -1.194988 20 6 0 -4.001626 -0.292483 0.100958 21 8 0 1.455168 -3.336606 -0.206809 22 6 0 3.315552 -3.374127 1.342699 23 6 0 3.733915 3.421889 -0.750133 24 6 0 5.131585 1.459395 0.112144 25 8 0 2.077715 5.068284 -1.441530 26 6 0 -3.708645 -0.379043 -1.406143 27 6 0 -5.443713 0.202217 0.288543 28 6 0 2.098599 -2.418923 -1.115509 29 6 0 4.020023 -2.342727 0.469105 30 8 0 3.661403 -3.235837 2.705195 31 8 0 4.662287 4.138925 -1.570374 32 8 0 5.612030 0.205711 -0.354470 33 8 0 -4.642682 -1.307906 -1.995898 34 6 0 -2.304086 -0.832073 -1.765301 35 6 0 -6.438049 -0.713563 -0.443450 36 8 0 -5.784017 0.375466 1.664279 37 6 0 3.632001 -2.562734 -0.995378 38 6 0 1.639802 -2.787153 -2.511101 39 8 0 5.445855 -2.394971 0.679549 40 6 0 -5.994975 -0.960106 -1.892496 41 8 0 -1.994062 -2.049997 -1.106013 42 8 0 -7.758594 -0.204338 -0.364903 43 8 0 4.346143 -1.728459 -1.886920 44 8 0 0.279166 -2.361245 -2.704755 45 8 0 -6.332477 0.213839 -2.618550 46 1 0 0.822782 0.665669 2.443774 47 1 0 -0.841473 -0.852884 0.459376 48 1 0 -1.090245 2.288472 0.812010 49 1 0 -0.487429 -2.755275 1.874944 50 1 0 0.066600 -1.737680 3.223291 51 1 0 2.228399 2.011068 1.220120 52 1 0 -1.836380 1.442429 3.637827 53 1 0 -0.072046 2.903115 3.351269 54 1 0 -3.652202 0.150316 2.621469 55 1 0 1.045615 3.765851 0.373158 56 1 0 -3.821657 2.498674 2.266567 57 1 0 1.264849 -4.029286 1.653379 58 1 0 4.293438 1.676992 -1.833404 59 1 0 2.293689 3.186851 -2.306832 60 1 0 -0.217698 3.638330 -1.505108 61 1 0 -3.851998 -1.285341 0.540839 62 1 0 3.573168 -4.382121 0.973926 63 1 0 3.777942 3.803624 0.282631 64 1 0 4.770532 1.397601 1.148138 65 1 0 5.943035 2.206966 0.085628 66 1 0 2.850102 5.444752 -1.897187 67 1 0 -3.853953 0.617888 -1.846293 68 1 0 -5.512093 1.205696 -0.144269 69 1 0 1.804463 -1.386190 -0.890905 70 1 0 3.699381 -1.344609 0.782031 71 1 0 4.630122 -3.156152 2.717632 72 1 0 5.461571 4.320282 -1.054699 73 1 0 5.911733 -0.361842 0.376504 74 1 0 -2.255457 -0.948484 -2.858268 75 1 0 -1.608583 -0.026995 -1.485843 76 1 0 -6.428920 -1.701179 0.045760 77 1 0 -5.996539 -0.496101 2.037592 78 1 0 3.887163 -3.602358 -1.263429 79 1 0 1.724989 -3.874096 -2.645291 80 1 0 2.292485 -2.281768 -3.232170 81 1 0 5.824980 -2.918548 -0.047192 82 1 0 -6.536468 -1.821681 -2.306055 83 1 0 -1.116468 -2.327014 -1.444605 84 1 0 -7.949878 0.260042 -1.191938 85 1 0 4.660406 -0.939936 -1.396351 86 1 0 -0.042081 -2.771537 -3.521607 87 1 0 -6.058797 0.066215 -3.538718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0994552 0.0475676 0.0411130 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6947.9706615347 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32322813 A.U. after 10 cycles Convg = 0.4118D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006564234 RMS 0.001255046 Step number 52 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.76D-01 RLast= 1.71D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -97.42720 0.00046 0.00153 0.00276 0.00312 Eigenvalues --- 0.00344 0.00451 0.00478 0.00528 0.00559 Eigenvalues --- 0.00683 0.00723 0.00736 0.00795 0.00912 Eigenvalues --- 0.00958 0.01130 0.01161 0.01229 0.01302 Eigenvalues --- 0.01309 0.01326 0.01333 0.01341 0.01356 Eigenvalues --- 0.01388 0.01408 0.01467 0.01613 0.01735 Eigenvalues --- 0.01951 0.02342 0.02419 0.02644 0.02843 Eigenvalues --- 0.02900 0.02999 0.03054 0.03114 0.03272 Eigenvalues --- 0.03414 0.03560 0.03997 0.04095 0.04218 Eigenvalues --- 0.04345 0.04404 0.04467 0.04561 0.04595 Eigenvalues --- 0.04638 0.04642 0.04804 0.04829 0.04854 Eigenvalues --- 0.04877 0.04954 0.04998 0.05042 0.05105 Eigenvalues --- 0.05159 0.05213 0.05251 0.05277 0.05406 Eigenvalues --- 0.05544 0.05572 0.05700 0.05847 0.05857 Eigenvalues --- 0.05931 0.05961 0.05993 0.06075 0.06149 Eigenvalues --- 0.06185 0.06282 0.06366 0.06443 0.06524 Eigenvalues --- 0.06572 0.06628 0.06713 0.06798 0.06865 Eigenvalues --- 0.06903 0.06960 0.07019 0.07066 0.07209 Eigenvalues --- 0.07288 0.07357 0.07579 0.07830 0.08052 Eigenvalues --- 0.08110 0.08417 0.08728 0.09027 0.09080 Eigenvalues --- 0.09331 0.09670 0.10328 0.10463 0.10774 Eigenvalues --- 0.10914 0.11178 0.11261 0.11375 0.11605 Eigenvalues --- 0.11732 0.11773 0.12664 0.13334 0.13635 Eigenvalues --- 0.13765 0.13967 0.14285 0.14845 0.15324 Eigenvalues --- 0.15524 0.15796 0.15914 0.15989 0.16003 Eigenvalues --- 0.16013 0.16017 0.16033 0.16065 0.16095 Eigenvalues --- 0.16145 0.16215 0.16387 0.16643 0.16658 Eigenvalues --- 0.16991 0.17124 0.17272 0.17659 0.17727 Eigenvalues --- 0.18051 0.18536 0.18567 0.18951 0.19227 Eigenvalues --- 0.19420 0.19570 0.19779 0.20032 0.20299 Eigenvalues --- 0.20795 0.21435 0.21815 0.22391 0.22608 Eigenvalues --- 0.23350 0.23936 0.24588 0.25282 0.25559 Eigenvalues --- 0.25936 0.26167 0.26573 0.26594 0.26797 Eigenvalues --- 0.26973 0.27015 0.27126 0.27314 0.27585 Eigenvalues --- 0.27603 0.27712 0.27952 0.28214 0.28477 Eigenvalues --- 0.29150 0.30473 0.31875 0.32174 0.33985 Eigenvalues --- 0.34170 0.34202 0.34227 0.34265 0.34289 Eigenvalues --- 0.34295 0.34311 0.34317 0.34334 0.34370 Eigenvalues --- 0.34392 0.34406 0.34412 0.34427 0.34480 Eigenvalues --- 0.34511 0.34521 0.34576 0.34595 0.34597 Eigenvalues --- 0.34625 0.34662 0.34721 0.34766 0.34812 Eigenvalues --- 0.34886 0.35365 0.36353 0.37332 0.37446 Eigenvalues --- 0.37750 0.37978 0.38097 0.38511 0.38778 Eigenvalues --- 0.38886 0.38982 0.39296 0.40239 0.40752 Eigenvalues --- 0.40992 0.41171 0.41285 0.41381 0.41426 Eigenvalues --- 0.41481 0.41649 0.41798 0.41927 0.42153 Eigenvalues --- 0.42452 0.42662 0.44276 0.46947 0.49698 Eigenvalues --- 0.50820 0.51046 0.51089 0.51171 0.51249 Eigenvalues --- 0.51313 0.51344 0.51368 0.51383 0.51407 Eigenvalues --- 0.51458 0.51542 0.52064 0.52963 0.61532 Eigenvalues --- 0.78250 0.87635 2.55478 7.65562 15.23995 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 97.427199 Eigenvector: 1 R1 -0.02894 R2 0.03369 R3 -0.01298 R4 -0.01706 R5 -0.00398 R6 -0.03458 R7 -0.01362 R8 0.01631 R9 0.02479 R10 0.01190 R11 -0.01836 R12 -0.06576 R13 0.01622 R14 -0.00648 R15 -0.00366 R16 -0.03522 R17 -0.00705 R18 0.01557 R19 0.06501 R20 0.03052 R21 -0.00909 R22 -0.00296 R23 -0.03347 R24 0.02080 R25 -0.10221 R26 -0.03388 R27 -0.04202 R28 0.00943 R29 -0.01264 R30 0.00285 R31 -0.02599 R32 0.07693 R33 -0.01366 R34 0.01065 R35 0.01733 R36 0.01866 R37 -0.01759 R38 -0.04168 R39 -0.00540 R40 0.01169 R41 0.00426 R42 -0.03725 R43 -0.07512 R44 -0.00776 R45 0.04000 R46 -0.03291 R47 -0.00365 R48 0.00654 R49 0.00687 R50 0.01288 R51 -0.01823 R52 -0.00378 R53 0.02559 R54 0.00051 R55 0.01948 R56 0.01549 R57 -0.00207 R58 -0.01504 R59 0.02385 R60 -0.00696 R61 -0.02392 R62 0.02230 R63 0.01705 R64 -0.02548 R65 -0.04454 R66 0.01189 R67 -0.00545 R68 0.00283 R69 -0.01597 R70 0.01890 R71 0.06223 R72 -0.01192 R73 0.00575 R74 -0.03260 R75 0.15088 R76 0.03713 R77 0.00730 R78 0.06289 R79 -0.01711 R80 0.08140 R81 -0.01281 R82 -0.00670 R83 0.04090 R84 -0.02441 R85 0.01618 R86 0.02966 R87 -0.11236 R88 -0.00498 R89 0.00680 R90 0.01382 A1 -0.10756 A2 -0.00266 A3 0.01199 A4 0.08800 A5 -0.01204 A6 0.01926 A7 0.03979 A8 0.02502 A9 -0.01947 A10 0.02835 A11 -0.00878 A12 -0.06925 A13 0.23091 A14 0.00477 A15 0.01833 A16 -0.02135 A17 0.01405 A18 -0.02167 A19 0.00270 A20 -0.04810 A21 -0.08771 A22 -0.03553 A23 0.10109 A24 0.03722 A25 -0.00369 A26 -0.00623 A27 -0.07376 A28 0.02133 A29 0.02400 A30 0.01650 A31 -0.01143 A32 0.02019 A33 -0.02442 A34 -0.00234 A35 0.02805 A36 0.02809 A37 -0.00962 A38 -0.01924 A39 0.00441 A40 0.04505 A41 -0.17239 A42 0.00550 A43 0.13268 A44 -0.01420 A45 -0.00087 A46 0.11255 A47 0.01374 A48 -0.00344 A49 0.01259 A50 -0.00485 A51 -0.04150 A52 0.03130 A53 0.00734 A54 0.02655 A55 -0.23243 A56 -0.04372 A57 0.01004 A58 0.03362 A59 -0.00692 A60 0.00929 A61 -0.00226 A62 -0.01730 A63 0.14259 A64 -0.05362 A65 -0.14375 A66 0.05307 A67 0.02315 A68 0.00882 A69 0.00438 A70 -0.01104 A71 -0.00461 A72 -0.00446 A73 0.00672 A74 0.00349 A75 0.07283 A76 -0.07123 A77 -0.00367 A78 0.03194 A79 -0.04674 A80 0.01986 A81 0.00099 A82 -0.01878 A83 0.01491 A84 -0.00043 A85 -0.00443 A86 -0.00017 A87 0.00832 A88 0.02205 A89 0.01484 A90 -0.02080 A91 -0.02910 A92 0.00686 A93 0.00601 A94 0.14089 A95 -0.00759 A96 -0.06235 A97 -0.06037 A98 -0.01620 A99 0.00253 A100 -0.01929 A101 -0.01741 A102 -0.08210 A103 0.03010 A104 0.06274 A105 -0.00703 A106 0.01557 A107 -0.00238 A108 -0.05416 A109 0.01349 A110 0.04407 A111 -0.01014 A112 0.01004 A113 -0.02854 A114 0.05877 A115 -0.01507 A116 -0.03234 A117 0.01821 A118 -0.00085 A119 0.04760 A120 0.01279 A121 -0.01176 A122 -0.06705 A123 -0.01875 A124 0.03722 A125 0.00582 A126 -0.01263 A127 -0.15719 A128 -0.01347 A129 -0.01289 A130 0.04429 A131 -0.01361 A132 -0.00391 A133 -0.00883 A134 -0.00314 A135 0.02864 A136 -0.09245 A137 0.00483 A138 0.07820 A139 -0.06001 A140 0.04137 A141 0.01847 A142 0.01134 A143 0.04463 A144 -0.00191 A145 -0.06612 A146 0.00540 A147 0.00788 A148 0.09392 A149 -0.00033 A150 -0.01252 A151 -0.02213 A152 -0.06183 A153 0.00297 A154 -0.07493 A155 -0.03368 A156 0.01287 A157 0.01487 A158 0.04335 A159 -0.01194 A160 -0.02869 A161 0.00128 A162 0.23914 A163 -0.03076 A164 -0.05319 A165 -0.04730 D1 -0.05362 D2 -0.14048 D3 -0.05325 D4 -0.02067 D5 -0.10753 D6 -0.02030 D7 0.01223 D8 -0.07462 D9 0.01261 D10 0.01359 D11 0.03548 D12 -0.03333 D13 -0.01224 D14 0.02562 D15 0.02646 D16 -0.08932 D17 -0.05146 D18 -0.05062 D19 -0.04088 D20 -0.00302 D21 -0.00218 D22 0.01495 D23 0.08766 D24 0.02001 D25 0.05834 D26 0.09570 D27 0.06900 D28 -0.02455 D29 0.01280 D30 -0.01389 D31 -0.00220 D32 0.03516 D33 0.00846 D34 -0.09267 D35 -0.10843 D36 -0.05017 D37 0.05346 D38 0.03639 D39 0.04408 D40 0.01292 D41 -0.00414 D42 0.00355 D43 0.01490 D44 -0.00216 D45 0.00553 D46 -0.02163 D47 0.01005 D48 -0.00701 D49 -0.00034 D50 0.08642 D51 -0.00966 D52 0.19301 D53 0.11185 D54 0.12326 D55 -0.02356 D56 -0.01333 D57 -0.04170 D58 0.08550 D59 0.03944 D60 0.05263 D61 0.01713 D62 -0.02893 D63 -0.01574 D64 0.02616 D65 -0.01990 D66 -0.00672 D67 -0.01092 D68 0.08746 D69 0.01436 D70 -0.01224 D71 0.08614 D72 0.01305 D73 -0.02623 D74 0.07215 D75 -0.00094 D76 0.00325 D77 0.01674 D78 0.02430 D79 -0.04977 D80 -0.00809 D81 0.05474 D82 0.00512 D83 -0.02544 D84 -0.00134 D85 -0.00630 D86 -0.09722 D87 -0.02954 D88 0.00066 D89 -0.00208 D90 -0.00630 D91 0.01492 D92 0.01218 D93 0.00796 D94 0.01142 D95 0.00867 D96 0.00445 D97 0.00718 D98 -0.01629 D99 0.00082 D100 0.09489 D101 0.05504 D102 0.07955 D103 -0.03862 D104 -0.01634 D105 -0.01545 D106 0.03468 D107 0.02646 D108 0.04472 D109 -0.01750 D110 -0.02572 D111 -0.00745 D112 -0.01149 D113 -0.01971 D114 -0.00144 D115 0.02230 D116 0.03593 D117 0.03242 D118 -0.03752 D119 -0.02389 D120 -0.02740 D121 -0.01953 D122 -0.00590 D123 -0.00941 D124 -0.00722 D125 -0.01720 D126 0.02136 D127 -0.03010 D128 -0.04008 D129 -0.00152 D130 -0.03232 D131 -0.04230 D132 -0.00374 D133 -0.01835 D134 -0.00499 D135 -0.01060 D136 -0.00983 D137 0.00354 D138 -0.00207 D139 -0.00735 D140 0.00602 D141 0.00041 D142 0.00487 D143 -0.00620 D144 -0.00203 D145 0.02325 D146 0.01004 D147 0.02193 D148 -0.00235 D149 -0.01556 D150 -0.00368 D151 0.01287 D152 -0.00034 D153 0.01155 D154 0.03654 D155 0.05120 D156 0.04198 D157 -0.02901 D158 -0.01435 D159 -0.02357 D160 -0.00397 D161 0.01069 D162 0.00147 D163 0.00215 D164 -0.01810 D165 0.00767 D166 0.00503 D167 0.04819 D168 0.00309 D169 0.00187 D170 0.04502 D171 -0.00008 D172 -0.00561 D173 0.03755 D174 -0.00756 D175 0.01277 D176 -0.00371 D177 -0.00113 D178 0.01029 D179 -0.00692 D180 -0.00171 D181 -0.07543 D182 -0.02916 D183 -0.07547 D184 0.02561 D185 -0.04643 D186 0.00348 D187 -0.03070 D188 -0.01520 D189 -0.00309 D190 -0.00047 D191 0.01502 D192 0.02713 D193 -0.03364 D194 -0.01814 D195 -0.00603 D196 0.02179 D197 -0.03273 D198 -0.03187 D199 0.06145 D200 0.00693 D201 0.00780 D202 0.03064 D203 -0.02389 D204 -0.02302 D205 0.01121 D206 0.00007 D207 0.01637 D208 0.01491 D209 0.06029 D210 0.02604 D211 -0.02039 D212 0.02500 D213 -0.00926 D214 -0.01039 D215 0.03500 D216 0.00074 D217 0.04197 D218 0.01057 D219 0.01447 D220 0.02471 D221 -0.00669 D222 -0.00279 D223 0.02608 D224 -0.00532 D225 -0.00143 D226 0.01025 D227 0.02946 D228 0.00375 D229 0.01478 D230 0.03399 D231 0.00829 D232 0.00746 D233 0.02666 D234 0.00096 D235 -0.01207 D236 -0.03550 D237 0.00197 D238 -0.03116 D239 0.01037 D240 -0.00796 D241 0.03571 D242 -0.00878 D243 0.00393 D244 0.00847 D245 -0.01702 D246 -0.00135 D247 -0.03215 D248 -0.05764 D249 -0.04198 D250 0.02268 D251 -0.00281 D252 0.01285 D253 0.08515 D254 0.05913 D255 0.06313 D256 0.02780 D257 0.02992 D258 0.05586 D259 -0.01233 D260 0.03381 D261 -0.01651 D262 -0.01311 D263 -0.01598 D264 -0.02065 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.84389 0.55840 0.26573 -0.23284 -0.31875 DIIS coeff's: 0.00118 -0.14408 0.02647 Cosine: 0.661 > 0.490 Length: 0.945 GDIIS step was calculated using 8 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01549115 RMS(Int)= 0.00018465 Iteration 2 RMS(Cart)= 0.00020091 RMS(Int)= 0.00001948 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001948 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92537 0.00004 -0.00047 0.00034 -0.00014 2.92523 R2 2.71537 -0.00080 -0.00018 0.00073 0.00055 2.71592 R3 2.93795 0.00044 -0.00019 -0.00020 -0.00040 2.93756 R4 2.08056 0.00051 -0.00008 -0.00015 -0.00023 2.08033 R5 2.71454 0.00062 0.00020 0.00026 0.00046 2.71499 R6 2.89539 0.00124 0.00028 0.00040 0.00067 2.89607 R7 2.05953 0.00036 -0.00004 0.00015 0.00011 2.05964 R8 2.63783 -0.00095 -0.00064 -0.00032 -0.00096 2.63687 R9 2.89172 -0.00017 -0.00009 0.00069 0.00060 2.89232 R10 2.70579 -0.00044 -0.00002 0.00001 -0.00002 2.70578 R11 2.05971 0.00052 0.00008 0.00012 0.00020 2.05991 R12 2.64549 0.00223 0.00012 -0.00059 -0.00046 2.64503 R13 2.68754 0.00040 0.00083 -0.00002 0.00082 2.68836 R14 2.06933 0.00021 -0.00021 -0.00010 -0.00031 2.06902 R15 2.07559 0.00008 0.00007 -0.00001 0.00006 2.07565 R16 2.69834 0.00075 -0.00017 0.00014 -0.00002 2.69832 R17 2.94603 0.00009 0.00036 0.00049 0.00086 2.94689 R18 2.08476 -0.00045 -0.00018 0.00005 -0.00013 2.08463 R19 2.88974 -0.00100 -0.00036 0.00009 -0.00026 2.88948 R20 2.68121 -0.00081 -0.00020 0.00001 -0.00019 2.68102 R21 2.08744 0.00013 0.00005 -0.00058 -0.00053 2.08691 R22 1.83418 0.00014 -0.00007 -0.00007 -0.00014 1.83404 R23 2.67323 0.00103 -0.00004 0.00077 0.00073 2.67396 R24 2.06751 -0.00056 -0.00008 -0.00014 -0.00022 2.06729 R25 2.63374 0.00323 0.00047 0.00062 0.00108 2.63482 R26 2.70622 0.00052 -0.00023 -0.00018 -0.00042 2.70580 R27 2.88643 0.00149 0.00021 -0.00046 -0.00025 2.88617 R28 2.69110 -0.00020 -0.00013 -0.00024 -0.00036 2.69074 R29 2.07208 0.00028 0.00020 0.00027 0.00047 2.07254 R30 1.83400 -0.00009 0.00003 -0.00000 0.00003 1.83402 R31 2.70471 0.00090 -0.00028 0.00000 -0.00027 2.70443 R32 2.68527 -0.00165 -0.00020 -0.00035 -0.00054 2.68473 R33 2.90339 0.00063 -0.00039 -0.00086 -0.00126 2.90214 R34 2.07372 -0.00032 -0.00008 0.00003 -0.00005 2.07367 R35 2.91326 -0.00033 -0.00015 0.00007 -0.00008 2.91318 R36 2.88414 -0.00051 -0.00070 0.00041 -0.00029 2.88385 R37 2.07071 0.00041 0.00023 0.00001 0.00024 2.07095 R38 2.87502 0.00131 0.00010 0.00010 0.00020 2.87522 R39 2.68091 0.00026 0.00006 -0.00006 0.00000 2.68091 R40 2.08233 -0.00034 -0.00004 -0.00009 -0.00013 2.08219 R41 1.83554 -0.00006 -0.00003 0.00009 0.00006 1.83560 R42 2.90593 0.00074 0.00039 0.00054 0.00097 2.90690 R43 2.90276 0.00219 0.00046 0.00068 0.00114 2.90391 R44 2.07152 0.00019 0.00009 -0.00000 0.00009 2.07160 R45 2.72663 -0.00047 0.00015 -0.00022 -0.00007 2.72656 R46 2.88035 0.00083 0.00004 0.00029 0.00033 2.88068 R47 2.66922 0.00016 0.00004 -0.00034 -0.00030 2.66892 R48 2.08591 -0.00018 0.00007 0.00023 0.00030 2.08622 R49 2.70489 -0.00018 -0.00016 0.00001 -0.00014 2.70475 R50 2.08236 -0.00041 -0.00006 -0.00008 -0.00014 2.08222 R51 2.68599 0.00100 -0.00065 0.00072 0.00007 2.68606 R52 2.07652 0.00007 0.00013 0.00002 0.00015 2.07666 R53 2.08557 -0.00078 -0.00001 -0.00009 -0.00010 2.08548 R54 1.83793 0.00006 -0.00005 0.00004 -0.00001 1.83792 R55 2.72738 -0.00066 0.00003 0.00005 0.00010 2.72748 R56 2.87028 -0.00119 -0.00020 0.00011 -0.00009 2.87019 R57 2.07760 0.00002 0.00000 -0.00007 -0.00007 2.07753 R58 2.90500 0.00032 -0.00015 0.00033 0.00016 2.90516 R59 2.69806 -0.00076 -0.00013 -0.00055 -0.00068 2.69738 R60 2.06920 0.00022 0.00007 0.00000 0.00007 2.06927 R61 2.91927 0.00052 0.00014 0.00103 0.00117 2.92044 R62 2.86202 -0.00016 -0.00017 0.00024 0.00007 2.86209 R63 2.07311 -0.00046 -0.00009 -0.00021 -0.00030 2.07281 R64 2.89299 0.00011 -0.00015 -0.00088 -0.00104 2.89196 R65 2.72541 0.00130 -0.00023 -0.00029 -0.00052 2.72489 R66 2.06748 -0.00028 0.00002 -0.00017 -0.00015 2.06733 R67 1.83695 0.00024 0.00001 0.00015 0.00016 1.83710 R68 1.82988 -0.00006 -0.00005 -0.00003 -0.00008 1.82980 R69 1.83825 0.00025 -0.00057 -0.00083 -0.00140 1.83685 R70 2.64585 -0.00065 0.00064 0.00039 0.00103 2.64689 R71 2.68189 -0.00235 -0.00051 -0.00076 -0.00127 2.68062 R72 2.07912 0.00033 0.00022 0.00013 0.00035 2.07947 R73 2.07867 -0.00026 0.00002 0.00015 0.00016 2.07884 R74 2.90110 0.00112 -0.00071 -0.00051 -0.00126 2.89985 R75 2.67870 -0.00369 -0.00029 -0.00046 -0.00075 2.67794 R76 2.08281 -0.00095 -0.00017 -0.00047 -0.00064 2.08217 R77 1.83621 -0.00020 0.00001 -0.00006 -0.00004 1.83616 R78 2.67305 -0.00149 -0.00014 -0.00122 -0.00136 2.67169 R79 2.08537 0.00048 0.00020 0.00077 0.00097 2.08634 R80 2.71899 -0.00310 -0.00033 -0.00044 -0.00077 2.71822 R81 2.07587 0.00032 0.00011 0.00013 0.00024 2.07611 R82 2.07125 0.00028 0.00002 -0.00004 -0.00002 2.07123 R83 1.83802 -0.00111 -0.00022 -0.00012 -0.00034 1.83768 R84 2.68528 0.00063 -0.00075 0.00020 -0.00055 2.68473 R85 2.07574 -0.00040 -0.00008 -0.00017 -0.00025 2.07549 R86 1.85304 -0.00124 -0.00013 0.00008 -0.00005 1.85300 R87 1.82848 0.00370 -0.00001 0.00112 0.00111 1.82958 R88 1.85269 0.00042 -0.00067 0.00016 -0.00051 1.85219 R89 1.83098 -0.00007 -0.00011 -0.00007 -0.00017 1.83080 R90 1.83547 -0.00043 -0.00007 -0.00003 -0.00009 1.83538 A1 1.81136 0.00161 -0.00112 0.00057 -0.00054 1.81082 A2 2.00783 0.00060 -0.00067 0.00016 -0.00057 2.00726 A3 1.92329 -0.00055 0.00105 0.00040 0.00146 1.92474 A4 1.93604 -0.00139 -0.00091 -0.00028 -0.00120 1.93484 A5 1.90140 0.00052 0.00085 -0.00054 0.00030 1.90170 A6 1.88178 -0.00073 0.00087 -0.00032 0.00056 1.88234 A7 2.00494 -0.00120 -0.00076 0.00040 -0.00039 2.00455 A8 2.00752 -0.00259 0.00210 -0.00097 0.00114 2.00866 A9 1.87806 0.00054 -0.00105 -0.00001 -0.00105 1.87700 A10 1.76394 0.00017 -0.00091 0.00008 -0.00082 1.76313 A11 1.89622 0.00051 0.00066 -0.00068 -0.00002 1.89620 A12 1.90877 0.00287 0.00001 0.00123 0.00124 1.91001 A13 2.06763 -0.00383 -0.00059 -0.00059 -0.00118 2.06645 A14 1.98911 -0.00069 0.00034 0.00080 0.00110 1.99021 A15 1.92472 -0.00049 0.00005 -0.00105 -0.00098 1.92373 A16 1.87228 0.00095 -0.00015 -0.00033 -0.00047 1.87180 A17 1.94890 -0.00021 0.00025 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D126 -2.91369 -0.00072 -0.00250 0.00179 -0.00069 -2.91438 D127 -2.77217 0.00075 -0.00139 0.00194 0.00053 -2.77164 D128 1.37910 0.00104 -0.00136 0.00245 0.00108 1.38018 D129 -0.67990 -0.00010 -0.00164 0.00159 -0.00007 -0.67997 D130 -0.72820 0.00096 -0.00166 0.00215 0.00050 -0.72771 D131 -2.86012 0.00126 -0.00163 0.00267 0.00104 -2.85908 D132 1.36407 0.00012 -0.00191 0.00180 -0.00011 1.36396 D133 1.14184 0.00048 -0.00018 0.00231 0.00211 1.14395 D134 -3.04967 0.00013 -0.00053 0.00216 0.00162 -3.04805 D135 -0.97863 0.00023 -0.00047 0.00231 0.00183 -0.97680 D136 -3.03539 0.00037 0.00024 0.00161 0.00183 -3.03355 D137 -0.94371 0.00001 -0.00011 0.00146 0.00135 -0.94236 D138 1.12733 0.00011 -0.00006 0.00161 0.00155 1.12888 D139 -0.90672 0.00022 -0.00027 0.00214 0.00186 -0.90485 D140 1.18496 -0.00014 -0.00062 0.00200 0.00138 1.18634 D141 -3.02719 -0.00004 -0.00057 0.00214 0.00158 -3.02561 D142 2.99495 -0.00002 0.00037 -0.00053 -0.00017 2.99478 D143 0.86628 0.00007 -0.00010 -0.00003 -0.00012 0.86617 D144 -1.23223 0.00011 0.00038 -0.00075 -0.00038 -1.23261 D145 -3.12350 -0.00071 -0.00102 0.00002 -0.00098 -3.12448 D146 1.04757 -0.00025 -0.00182 0.00007 -0.00175 1.04582 D147 -1.05065 -0.00057 -0.00177 0.00043 -0.00134 -1.05199 D148 -1.04812 -0.00004 0.00018 0.00036 0.00055 -1.04757 D149 3.12294 0.00042 -0.00062 0.00040 -0.00021 3.12273 D150 1.02472 0.00010 -0.00057 0.00076 0.00019 1.02492 D151 1.07354 -0.00050 -0.00072 0.00047 -0.00025 1.07329 D152 -1.03858 -0.00005 -0.00152 0.00051 -0.00102 -1.03960 D153 -3.13680 -0.00036 -0.00147 0.00087 -0.00061 -3.13741 D154 3.05549 -0.00119 0.00416 0.00264 0.00678 3.06227 D155 -1.02116 -0.00151 0.00297 0.00318 0.00615 -1.01501 D156 0.98457 -0.00123 0.00363 0.00285 0.00649 0.99107 D157 0.98459 0.00077 0.00270 0.00303 0.00569 0.99028 D158 -3.09205 0.00045 0.00151 0.00357 0.00506 -3.08699 D159 -1.08632 0.00073 0.00217 0.00324 0.00540 -1.08092 D160 -1.10101 -0.00002 0.00403 0.00294 0.00696 -1.09406 D161 1.10553 -0.00033 0.00283 0.00348 0.00632 1.11185 D162 3.11126 -0.00005 0.00350 0.00315 0.00667 3.11793 D163 1.00414 -0.00064 0.00136 -0.00540 -0.00405 1.00009 D164 3.09348 -0.00088 0.00151 -0.00474 -0.00323 3.09026 D165 -1.10817 -0.00079 0.00159 -0.00490 -0.00331 -1.11148 D166 -1.04390 -0.00056 0.00216 -0.00169 0.00048 -1.04343 D167 3.06492 -0.00169 0.00222 -0.00443 -0.00221 3.06271 D168 1.03729 -0.00038 0.00279 -0.00130 0.00149 1.03878 D169 3.11896 -0.00024 0.00077 -0.00283 -0.00205 3.11691 D170 0.94460 -0.00137 0.00083 -0.00556 -0.00473 0.93987 D171 -1.08303 -0.00006 0.00140 -0.00244 -0.00104 -1.08407 D172 0.97953 0.00003 0.00159 -0.00261 -0.00102 0.97852 D173 -1.19483 -0.00110 0.00165 -0.00535 -0.00370 -1.19853 D174 3.06073 0.00021 0.00222 -0.00223 -0.00001 3.06072 D175 -2.92830 -0.00029 0.00214 0.01626 0.01840 -2.90989 D176 -0.82441 0.00012 0.00391 0.01733 0.02124 -0.80317 D177 1.29314 0.00003 0.00309 0.01694 0.02003 1.31318 D178 -1.50909 -0.00038 -0.00099 -0.00479 -0.00579 -1.51489 D179 2.72085 0.00023 -0.00046 -0.00416 -0.00461 2.71625 D180 0.65471 0.00007 -0.00064 -0.00434 -0.00498 0.64974 D181 -2.55460 0.00195 -0.00373 -0.01615 -0.01988 -2.57448 D182 -0.44489 0.00074 -0.00390 -0.01616 -0.02007 -0.46495 D183 1.63943 0.00199 -0.00280 -0.01595 -0.01874 1.62069 D184 1.07509 -0.00061 0.00022 -0.00278 -0.00257 1.07251 D185 -3.02106 0.00086 0.00112 -0.00303 -0.00191 -3.02297 D186 -0.98544 -0.00028 0.00053 -0.00322 -0.00268 -0.98812 D187 0.92139 0.00075 0.00005 0.00138 0.00141 0.92280 D188 3.04448 0.00032 0.00069 0.00114 0.00182 3.04630 D189 -1.21546 0.00016 0.00055 0.00041 0.00094 -1.21452 D190 -1.19275 -0.00007 -0.00069 0.00107 0.00040 -1.19236 D191 0.93034 -0.00049 -0.00004 0.00083 0.00080 0.93114 D192 2.95358 -0.00065 -0.00019 0.00010 -0.00008 2.95351 D193 3.03004 0.00080 0.00015 0.00114 0.00130 3.03133 D194 -1.13006 0.00038 0.00080 0.00090 0.00170 -1.12836 D195 0.89318 0.00022 0.00065 0.00017 0.00082 0.89401 D196 -0.86439 -0.00057 -0.00671 -0.00549 -0.01214 -0.87654 D197 -3.05955 0.00099 -0.00684 -0.00351 -0.01031 -3.06986 D198 1.15792 0.00083 -0.00683 -0.00494 -0.01174 1.14617 D199 -3.07307 -0.00166 -0.00623 -0.00559 -0.01179 -3.08486 D200 1.01496 -0.00009 -0.00636 -0.00361 -0.00995 1.00500 D201 -1.05076 -0.00026 -0.00635 -0.00503 -0.01139 -1.06215 D202 1.19898 -0.00087 -0.00676 -0.00676 -0.01351 1.18547 D203 -0.99617 0.00070 -0.00689 -0.00478 -0.01168 -1.00785 D204 -3.06189 0.00053 -0.00688 -0.00621 -0.01311 -3.07500 D205 -1.39231 -0.00042 0.00224 -0.00742 -0.00515 -1.39746 D206 0.80277 -0.00008 0.00030 -0.00884 -0.00857 0.79420 D207 2.85327 -0.00056 0.00152 -0.00690 -0.00538 2.84789 D208 -0.97468 -0.00008 0.00056 0.00478 0.00535 -0.96933 D209 3.10657 -0.00135 0.00029 0.00588 0.00618 3.11275 D210 1.05600 -0.00048 0.00081 0.00440 0.00521 1.06122 D211 -3.02531 0.00049 0.00051 0.00373 0.00425 -3.02106 D212 1.05594 -0.00078 0.00025 0.00483 0.00508 1.06102 D213 -0.99463 0.00009 0.00077 0.00334 0.00411 -0.99052 D214 1.14559 0.00033 0.00066 0.00563 0.00629 1.15188 D215 -1.05635 -0.00094 0.00040 0.00673 0.00713 -1.04922 D216 -3.10691 -0.00006 0.00092 0.00524 0.00616 -3.10075 D217 1.29284 -0.00116 -0.00870 -0.00114 -0.00984 1.28300 D218 -0.82406 -0.00035 -0.00831 -0.00088 -0.00919 -0.83325 D219 -2.89911 -0.00031 -0.00820 -0.00070 -0.00890 -2.90801 D220 -2.91149 -0.00055 -0.00815 0.00229 -0.00586 -2.91736 D221 1.25479 0.00027 -0.00777 0.00256 -0.00521 1.24958 D222 -0.82025 0.00030 -0.00766 0.00273 -0.00493 -0.82518 D223 -0.79824 -0.00095 -0.00871 -0.00098 -0.00969 -0.80793 D224 -2.91514 -0.00013 -0.00832 -0.00071 -0.00904 -2.92418 D225 1.29300 -0.00010 -0.00821 -0.00054 -0.00875 1.28425 D226 1.03699 -0.00031 -0.00297 -0.00272 -0.00569 1.03129 D227 -3.03981 -0.00096 -0.00327 -0.00804 -0.01132 -3.05113 D228 -0.98632 -0.00015 -0.00260 -0.00379 -0.00638 -0.99270 D229 -3.09464 -0.00039 -0.00348 -0.00151 -0.00499 -3.09963 D230 -0.88825 -0.00103 -0.00379 -0.00683 -0.01062 -0.89887 D231 1.16524 -0.00022 -0.00311 -0.00258 -0.00568 1.15956 D232 -1.03605 -0.00023 -0.00388 -0.00323 -0.00710 -1.04315 D233 1.17034 -0.00088 -0.00418 -0.00855 -0.01273 1.15761 D234 -3.05935 -0.00006 -0.00350 -0.00430 -0.00779 -3.06715 D235 1.72891 0.00005 -0.00919 -0.04340 -0.05260 1.67630 D236 -0.41380 0.00073 -0.00937 -0.04493 -0.05430 -0.46810 D237 -2.50268 -0.00039 -0.00922 -0.04471 -0.05393 -2.55661 D238 -0.96686 0.00093 -0.00434 -0.00123 -0.00552 -0.97237 D239 1.14437 -0.00038 -0.00605 -0.00229 -0.00829 1.13608 D240 -3.05065 0.00020 -0.00449 -0.00235 -0.00678 -3.05743 D241 3.05058 -0.00085 0.00409 0.00266 0.00674 3.05732 D242 0.96159 0.00045 0.00384 0.00328 0.00712 0.96870 D243 -1.13727 -0.00019 0.00351 0.00326 0.00677 -1.13050 D244 0.82969 -0.00021 0.00776 0.00583 0.01358 0.84328 D245 -1.35028 0.00053 0.00907 0.00611 0.01519 -1.33510 D246 2.86086 0.00010 0.00825 0.00679 0.01502 2.87587 D247 3.01480 0.00082 0.00865 0.00657 0.01522 3.03003 D248 0.83483 0.00157 0.00997 0.00684 0.01683 0.85165 D249 -1.23722 0.00113 0.00914 0.00753 0.01666 -1.22056 D250 -1.22118 -0.00053 0.00859 0.00628 0.01490 -1.20628 D251 2.88203 0.00022 0.00991 0.00656 0.01650 2.89853 D252 0.80998 -0.00022 0.00908 0.00724 0.01633 0.82632 D253 1.72593 -0.00227 0.00053 -0.02012 -0.01966 1.70628 D254 -0.45697 -0.00147 0.00124 -0.01829 -0.01698 -0.47395 D255 -2.48390 -0.00163 0.00052 -0.01886 -0.01833 -2.50223 D256 1.74982 -0.00088 0.00736 0.02510 0.03245 1.78227 D257 -0.40740 -0.00105 0.00706 0.02766 0.03472 -0.37268 D258 -2.47519 -0.00168 0.00633 0.02570 0.03202 -2.44316 D259 -2.93550 0.00038 -0.00404 -0.00178 -0.00582 -2.94132 D260 -0.83152 -0.00093 -0.00419 -0.00248 -0.00667 -0.83818 D261 1.27224 0.00026 -0.00420 -0.00219 -0.00640 1.26584 D262 0.97103 0.00048 -0.00255 0.00594 0.00344 0.97447 D263 -3.13789 0.00051 -0.00468 0.00597 0.00121 -3.13668 D264 -1.06549 0.00066 -0.00426 0.00578 0.00155 -1.06394 Item Value Threshold Converged? Maximum Force 0.006564 0.002500 NO RMS Force 0.001255 0.001667 YES Maximum Displacement 0.081292 0.010000 NO RMS Displacement 0.015491 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107739 0.665741 1.617321 2 6 0 -0.647564 -0.680871 1.506199 3 8 0 0.828993 0.756247 0.377503 4 6 0 -0.798041 1.912216 1.822985 5 8 0 -1.897631 -0.732109 2.212494 6 6 0 0.080409 -1.886085 2.111318 7 6 0 1.801136 1.748595 0.246177 8 6 0 -2.084116 1.626409 2.602024 9 8 0 -0.046655 2.977828 2.414633 10 6 0 -2.750755 0.365659 2.050586 11 8 0 1.441029 -2.001999 1.712425 12 8 0 2.805673 1.145049 -0.569611 13 6 0 1.259670 3.052092 -0.416784 14 8 0 -2.936675 2.760043 2.573323 15 8 0 -3.096159 0.631960 0.704482 16 6 0 1.810836 -3.218045 1.139267 17 6 0 3.988148 1.921771 -0.790161 18 6 0 2.326782 3.683473 -1.308561 19 8 0 0.091328 2.765811 -1.178656 20 6 0 -4.002772 -0.295312 0.099224 21 8 0 1.466523 -3.331214 -0.234421 22 6 0 3.327595 -3.385441 1.312278 23 6 0 3.714340 3.437834 -0.734708 24 6 0 5.128930 1.485521 0.124818 25 8 0 2.042449 5.068187 -1.428405 26 6 0 -3.709545 -0.368460 -1.409062 27 6 0 -5.444312 0.201219 0.291085 28 6 0 2.108286 -2.399110 -1.129461 29 6 0 4.030181 -2.338239 0.455827 30 8 0 3.675748 -3.270007 2.676149 31 8 0 4.636635 4.163831 -1.553789 32 8 0 5.617903 0.236960 -0.346757 33 8 0 -4.645780 -1.288858 -2.008647 34 6 0 -2.305976 -0.821115 -1.772341 35 6 0 -6.436578 -0.713615 -0.445061 36 8 0 -5.784422 0.369352 1.667131 37 6 0 3.643329 -2.533876 -1.011847 38 6 0 1.652692 -2.750874 -2.530377 39 8 0 5.455323 -2.389981 0.669150 40 6 0 -5.997026 -0.936972 -1.898230 41 8 0 -1.999414 -2.046201 -1.126282 42 8 0 -7.761661 -0.218952 -0.357583 43 8 0 4.343758 -1.674783 -1.889450 44 8 0 0.286958 -2.339506 -2.716384 45 8 0 -6.329379 0.252287 -2.600786 46 1 0 0.828497 0.631484 2.448728 47 1 0 -0.836992 -0.865041 0.448790 48 1 0 -1.086872 2.268530 0.834128 49 1 0 -0.480997 -2.784761 1.835705 50 1 0 0.056934 -1.787033 3.204976 51 1 0 2.217470 2.007495 1.234381 52 1 0 -1.832634 1.398271 3.652874 53 1 0 -0.074437 2.866491 3.378356 54 1 0 -3.647513 0.115544 2.625061 55 1 0 1.026206 3.757210 0.390153 56 1 0 -3.802388 2.474202 2.240528 57 1 0 1.280473 -4.052286 1.615621 58 1 0 4.289502 1.699419 -1.820084 59 1 0 2.276627 3.188251 -2.291573 60 1 0 -0.235829 3.625817 -1.489942 61 1 0 -3.856155 -1.293168 0.528804 62 1 0 3.586637 -4.386596 0.925817 63 1 0 3.754214 3.819372 0.298219 64 1 0 4.769118 1.417633 1.160944 65 1 0 5.934156 2.239753 0.099344 66 1 0 2.811117 5.452069 -1.884150 67 1 0 -3.852171 0.632868 -1.839916 68 1 0 -5.511260 1.206671 -0.137441 69 1 0 1.810133 -1.370662 -0.891656 70 1 0 3.708919 -1.345745 0.785296 71 1 0 4.642680 -3.169927 2.686569 72 1 0 5.432016 4.356161 -1.036138 73 1 0 5.938452 -0.323115 0.380147 74 1 0 -2.257633 -0.925371 -2.866732 75 1 0 -1.608833 -0.020381 -1.484286 76 1 0 -6.416690 -1.706008 0.033278 77 1 0 -6.003119 -0.502471 2.036199 78 1 0 3.906962 -3.566837 -1.298908 79 1 0 1.751146 -3.834660 -2.681051 80 1 0 2.298736 -2.226601 -3.243881 81 1 0 5.833964 -2.941327 -0.036769 82 1 0 -6.543467 -1.787807 -2.326888 83 1 0 -1.119580 -2.319391 -1.462086 84 1 0 -7.952587 0.266611 -1.173142 85 1 0 4.677057 -0.906698 -1.379921 86 1 0 -0.028831 -2.736126 -3.541961 87 1 0 -6.059713 0.121517 -3.524631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0996009 0.0475683 0.0411445 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6949.5682766974 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32336630 A.U. after 11 cycles Convg = 0.3121D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006573327 RMS 0.001202127 Step number 53 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 1.92D-01 DXMaxT set to 5.76D-01 Eigenvalues --- -103.95370 0.00024 0.00146 0.00270 0.00312 Eigenvalues --- 0.00342 0.00451 0.00481 0.00533 0.00569 Eigenvalues --- 0.00621 0.00695 0.00727 0.00831 0.00911 Eigenvalues --- 0.00961 0.01157 0.01189 0.01223 0.01301 Eigenvalues --- 0.01310 0.01326 0.01339 0.01349 0.01357 Eigenvalues --- 0.01396 0.01441 0.01540 0.01620 0.01770 Eigenvalues --- 0.01988 0.02342 0.02425 0.02675 0.02826 Eigenvalues --- 0.02900 0.03004 0.03056 0.03112 0.03278 Eigenvalues --- 0.03472 0.03552 0.04007 0.04127 0.04198 Eigenvalues --- 0.04350 0.04403 0.04458 0.04574 0.04607 Eigenvalues --- 0.04640 0.04656 0.04796 0.04819 0.04860 Eigenvalues --- 0.04886 0.04958 0.04991 0.05042 0.05100 Eigenvalues --- 0.05153 0.05224 0.05269 0.05284 0.05410 Eigenvalues --- 0.05541 0.05578 0.05696 0.05842 0.05913 Eigenvalues --- 0.05937 0.05961 0.05998 0.06079 0.06146 Eigenvalues --- 0.06185 0.06325 0.06383 0.06438 0.06528 Eigenvalues --- 0.06568 0.06640 0.06724 0.06806 0.06874 Eigenvalues --- 0.06924 0.06983 0.07022 0.07079 0.07195 Eigenvalues --- 0.07299 0.07394 0.07580 0.07875 0.08036 Eigenvalues --- 0.08125 0.08424 0.08733 0.09022 0.09094 Eigenvalues --- 0.09323 0.09663 0.10322 0.10461 0.10792 Eigenvalues --- 0.11084 0.11213 0.11268 0.11395 0.11609 Eigenvalues --- 0.11721 0.11730 0.12673 0.13352 0.13721 Eigenvalues --- 0.13769 0.13966 0.14267 0.14816 0.15330 Eigenvalues --- 0.15717 0.15829 0.15937 0.15987 0.16006 Eigenvalues --- 0.16017 0.16022 0.16043 0.16064 0.16106 Eigenvalues --- 0.16144 0.16209 0.16382 0.16624 0.16814 Eigenvalues --- 0.16960 0.17111 0.17255 0.17582 0.17732 Eigenvalues --- 0.18232 0.18550 0.18662 0.19034 0.19194 Eigenvalues --- 0.19526 0.19658 0.19819 0.20003 0.20305 Eigenvalues --- 0.20986 0.21415 0.21856 0.22390 0.22608 Eigenvalues --- 0.23430 0.23949 0.24626 0.25295 0.25542 Eigenvalues --- 0.25939 0.26172 0.26579 0.26617 0.26802 Eigenvalues --- 0.26970 0.27035 0.27192 0.27334 0.27588 Eigenvalues --- 0.27670 0.27728 0.27978 0.28388 0.28530 Eigenvalues --- 0.29336 0.30462 0.31878 0.32198 0.34002 Eigenvalues --- 0.34172 0.34202 0.34258 0.34264 0.34289 Eigenvalues --- 0.34307 0.34314 0.34328 0.34334 0.34382 Eigenvalues --- 0.34403 0.34412 0.34415 0.34429 0.34481 Eigenvalues --- 0.34510 0.34521 0.34574 0.34595 0.34599 Eigenvalues --- 0.34630 0.34691 0.34723 0.34773 0.34813 Eigenvalues --- 0.34905 0.35473 0.36321 0.37340 0.37571 Eigenvalues --- 0.37857 0.38001 0.38189 0.38565 0.38827 Eigenvalues --- 0.38874 0.39132 0.39374 0.40620 0.40754 Eigenvalues --- 0.41042 0.41168 0.41324 0.41382 0.41429 Eigenvalues --- 0.41490 0.41657 0.41779 0.41914 0.42188 Eigenvalues --- 0.42460 0.42654 0.44508 0.47332 0.49483 Eigenvalues --- 0.50687 0.51071 0.51095 0.51181 0.51245 Eigenvalues --- 0.51335 0.51342 0.51369 0.51389 0.51457 Eigenvalues --- 0.51460 0.51542 0.52029 0.52901 0.61009 Eigenvalues --- 0.79749 0.88896 3.19705 8.28607 15.83147 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 103.953702 Eigenvector: 1 R1 -0.02940 R2 0.03466 R3 -0.01313 R4 -0.01704 R5 -0.00259 R6 -0.03306 R7 -0.01346 R8 0.01555 R9 0.02529 R10 0.01162 R11 -0.01834 R12 -0.06511 R13 0.01815 R14 -0.00659 R15 -0.00358 R16 -0.03498 R17 -0.00702 R18 0.01571 R19 0.06582 R20 0.03056 R21 -0.00914 R22 -0.00295 R23 -0.03376 R24 0.02082 R25 -0.10118 R26 -0.03383 R27 -0.04217 R28 0.00929 R29 -0.01261 R30 0.00288 R31 -0.02608 R32 0.07823 R33 -0.01382 R34 0.01058 R35 0.01744 R36 0.01795 R37 -0.01756 R38 -0.04169 R39 -0.00531 R40 0.01165 R41 0.00433 R42 -0.03810 R43 -0.07464 R44 -0.00772 R45 0.04200 R46 -0.03479 R47 -0.00360 R48 0.00653 R49 0.00686 R50 0.01280 R51 -0.01785 R52 -0.00371 R53 0.02556 R54 0.00059 R55 0.01927 R56 0.01391 R57 -0.00211 R58 -0.01495 R59 0.02377 R60 -0.00699 R61 -0.02354 R62 0.02314 R63 0.01703 R64 -0.02757 R65 -0.04440 R66 0.01194 R67 -0.00536 R68 0.00283 R69 -0.01642 R70 0.01897 R71 0.06085 R72 -0.01182 R73 0.00581 R74 -0.03299 R75 0.15108 R76 0.03705 R77 0.00732 R78 0.06275 R79 -0.01702 R80 0.07977 R81 -0.01282 R82 -0.00660 R83 0.04072 R84 -0.02460 R85 0.01613 R86 0.02918 R87 -0.11075 R88 -0.00451 R89 0.00681 R90 0.01377 A1 -0.10860 A2 -0.00213 A3 0.01229 A4 0.08742 A5 -0.01037 A6 0.01851 A7 0.03951 A8 0.02648 A9 -0.02128 A10 0.02634 A11 -0.00746 A12 -0.06762 A13 0.23552 A14 0.00435 A15 0.01781 A16 -0.02073 A17 0.01432 A18 -0.02157 A19 0.00268 A20 -0.04691 A21 -0.07766 A22 -0.03852 A23 0.09932 A24 0.03642 A25 -0.00921 A26 -0.00549 A27 -0.07422 A28 0.02132 A29 0.02453 A30 0.01572 A31 -0.01037 A32 0.01988 A33 -0.02377 A34 -0.00189 A35 0.02743 A36 0.02729 A37 -0.00927 A38 -0.01928 A39 0.00430 A40 0.04419 A41 -0.17162 A42 0.00613 A43 0.13325 A44 -0.01427 A45 -0.00179 A46 0.11712 A47 0.01461 A48 -0.00341 A49 0.01284 A50 -0.00502 A51 -0.04180 A52 0.03156 A53 0.00728 A54 0.02671 A55 -0.23360 A56 -0.04240 A57 0.00876 A58 0.03418 A59 -0.00742 A60 0.01061 A61 -0.00368 A62 -0.01759 A63 0.14242 A64 -0.05335 A65 -0.14278 A66 0.05286 A67 0.02249 A68 0.00946 A69 0.00406 A70 -0.01116 A71 -0.00453 A72 -0.00483 A73 0.00681 A74 0.00344 A75 0.07310 A76 -0.07171 A77 -0.00349 A78 0.03187 A79 -0.04683 A80 0.02007 A81 -0.00013 A82 -0.01778 A83 0.01448 A84 -0.00049 A85 -0.00516 A86 -0.00005 A87 0.00852 A88 0.02156 A89 0.01499 A90 -0.02058 A91 -0.02924 A92 0.00726 A93 0.00585 A94 0.13926 A95 -0.00681 A96 -0.06226 A97 -0.05971 A98 -0.01583 A99 0.00242 A100 -0.01905 A101 -0.01697 A102 -0.08379 A103 0.03058 A104 0.06313 A105 -0.00722 A106 0.01622 A107 -0.00243 A108 -0.05404 A109 0.01336 A110 0.04407 A111 -0.01009 A112 0.00995 A113 -0.02834 A114 0.06043 A115 -0.01567 A116 -0.03482 A117 0.01851 A118 0.00001 A119 0.04774 A120 0.01242 A121 -0.01189 A122 -0.06688 A123 -0.01875 A124 0.03735 A125 0.00606 A126 -0.01273 A127 -0.15727 A128 -0.01408 A129 -0.01543 A130 0.04495 A131 -0.01302 A132 -0.00297 A133 -0.00816 A134 -0.00337 A135 0.02858 A136 -0.09191 A137 0.00458 A138 0.07736 A139 -0.05989 A140 0.04168 A141 0.01865 A142 0.01168 A143 0.04520 A144 -0.00236 A145 -0.06715 A146 0.00559 A147 0.00834 A148 0.09572 A149 -0.00096 A150 -0.01278 A151 -0.02248 A152 -0.06252 A153 0.00313 A154 -0.07448 A155 -0.03349 A156 0.01332 A157 0.01469 A158 0.04268 A159 -0.01178 A160 -0.02856 A161 0.00126 A162 0.23861 A163 -0.03139 A164 -0.05266 A165 -0.04690 D1 -0.05213 D2 -0.13723 D3 -0.05162 D4 -0.02017 D5 -0.10527 D6 -0.01967 D7 0.01242 D8 -0.07268 D9 0.01292 D10 0.01363 D11 0.03576 D12 -0.03280 D13 -0.01158 D14 0.02592 D15 0.02683 D16 -0.09010 D17 -0.05259 D18 -0.05168 D19 -0.04044 D20 -0.00294 D21 -0.00203 D22 0.01380 D23 0.08670 D24 0.02045 D25 0.06191 D26 0.09580 D27 0.07080 D28 -0.02007 D29 0.01382 D30 -0.01117 D31 0.00109 D32 0.03498 D33 0.00999 D34 -0.08984 D35 -0.10682 D36 -0.04856 D37 0.05240 D38 0.03563 D39 0.04342 D40 0.01262 D41 -0.00415 D42 0.00365 D43 0.01443 D44 -0.00235 D45 0.00545 D46 -0.02128 D47 0.00966 D48 -0.00713 D49 0.00124 D50 0.08866 D51 -0.00795 D52 0.19401 D53 0.11549 D54 0.12403 D55 -0.02426 D56 -0.01334 D57 -0.04153 D58 0.08637 D59 0.04010 D60 0.05326 D61 0.01690 D62 -0.02937 D63 -0.01620 D64 0.02657 D65 -0.01969 D66 -0.00653 D67 -0.01139 D68 0.08623 D69 0.01412 D70 -0.01219 D71 0.08543 D72 0.01332 D73 -0.02646 D74 0.07115 D75 -0.00095 D76 0.00340 D77 0.01621 D78 0.02391 D79 -0.04782 D80 -0.00612 D81 0.05633 D82 0.01185 D83 -0.01944 D84 0.00247 D85 -0.00594 D86 -0.09583 D87 -0.02892 D88 0.00103 D89 -0.00200 D90 -0.00609 D91 0.01517 D92 0.01214 D93 0.00804 D94 0.01174 D95 0.00871 D96 0.00461 D97 0.00720 D98 -0.01631 D99 0.00092 D100 0.09501 D101 0.05529 D102 0.07978 D103 -0.03919 D104 -0.01580 D105 -0.01374 D106 0.03489 D107 0.02611 D108 0.04430 D109 -0.01684 D110 -0.02563 D111 -0.00744 D112 -0.01031 D113 -0.01910 D114 -0.00091 D115 0.02190 D116 0.03593 D117 0.03235 D118 -0.03821 D119 -0.02418 D120 -0.02776 D121 -0.01987 D122 -0.00584 D123 -0.00942 D124 -0.00710 D125 -0.01734 D126 0.02096 D127 -0.02957 D128 -0.03981 D129 -0.00152 D130 -0.03186 D131 -0.04209 D132 -0.00380 D133 -0.01824 D134 -0.00501 D135 -0.01069 D136 -0.00962 D137 0.00361 D138 -0.00207 D139 -0.00722 D140 0.00600 D141 0.00033 D142 0.00520 D143 -0.00650 D144 -0.00199 D145 0.02324 D146 0.01042 D147 0.02222 D148 -0.00275 D149 -0.01557 D150 -0.00377 D151 0.01261 D152 -0.00021 D153 0.01158 D154 0.03643 D155 0.05131 D156 0.04196 D157 -0.02918 D158 -0.01430 D159 -0.02365 D160 -0.00408 D161 0.01080 D162 0.00145 D163 0.00156 D164 -0.02041 D165 0.00705 D166 0.00451 D167 0.04757 D168 0.00264 D169 0.00173 D170 0.04479 D171 -0.00015 D172 -0.00560 D173 0.03746 D174 -0.00748 D175 0.01264 D176 -0.00339 D177 -0.00104 D178 0.00999 D179 -0.00664 D180 -0.00173 D181 -0.07612 D182 -0.02953 D183 -0.07546 D184 0.02587 D185 -0.04771 D186 0.00301 D187 -0.03103 D188 -0.01551 D189 -0.00305 D190 -0.00051 D191 0.01501 D192 0.02747 D193 -0.03393 D194 -0.01841 D195 -0.00595 D196 0.02168 D197 -0.03240 D198 -0.03197 D199 0.06131 D200 0.00724 D201 0.00767 D202 0.03039 D203 -0.02368 D204 -0.02325 D205 0.01101 D206 -0.00010 D207 0.01633 D208 0.01505 D209 0.06110 D210 0.02635 D211 -0.02082 D212 0.02523 D213 -0.00952 D214 -0.01060 D215 0.03545 D216 0.00070 D217 0.04233 D218 0.01073 D219 0.01493 D220 0.02493 D221 -0.00667 D222 -0.00247 D223 0.02571 D224 -0.00589 D225 -0.00169 D226 0.00988 D227 0.02950 D228 0.00364 D229 0.01419 D230 0.03381 D231 0.00794 D232 0.00713 D233 0.02675 D234 0.00088 D235 -0.01224 D236 -0.03572 D237 0.00135 D238 -0.03120 D239 0.00989 D240 -0.00813 D241 0.03597 D242 -0.00828 D243 0.00364 D244 0.00880 D245 -0.01685 D246 -0.00107 D247 -0.03197 D248 -0.05762 D249 -0.04184 D250 0.02305 D251 -0.00261 D252 0.01317 D253 0.08544 D254 0.05941 D255 0.06362 D256 0.02818 D257 0.02984 D258 0.05626 D259 -0.01229 D260 0.03393 D261 -0.01689 D262 -0.01294 D263 -0.01586 D264 -0.02062 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.74908 -0.45402 0.03187 -0.07416 -0.05413 DIIS coeff's: -0.05003 -0.14861 Cosine: 0.852 > 0.560 Length: 0.925 GDIIS step was calculated using 7 of the last 11 vectors. Maximum step size ( 0.576) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.04739985 RMS(Int)= 0.00226262 Iteration 2 RMS(Cart)= 0.00236208 RMS(Int)= 0.00004708 Iteration 3 RMS(Cart)= 0.00003282 RMS(Int)= 0.00003346 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003346 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92523 0.00015 -0.00091 0.00031 -0.00060 2.92463 R2 2.71592 -0.00098 0.00011 0.00159 0.00170 2.71762 R3 2.93756 0.00067 -0.00108 -0.00006 -0.00113 2.93642 R4 2.08033 0.00051 -0.00025 -0.00040 -0.00066 2.07968 R5 2.71499 0.00035 0.00050 0.00090 0.00140 2.71639 R6 2.89607 0.00080 0.00053 0.00115 0.00168 2.89775 R7 2.05964 0.00027 0.00025 0.00021 0.00046 2.06010 R8 2.63687 -0.00049 -0.00212 -0.00054 -0.00267 2.63420 R9 2.89232 -0.00008 0.00007 0.00225 0.00232 2.89464 R10 2.70578 -0.00033 -0.00008 0.00014 0.00006 2.70584 R11 2.05991 0.00048 0.00036 0.00028 0.00065 2.06055 R12 2.64503 0.00198 -0.00016 -0.00145 -0.00161 2.64342 R13 2.68836 -0.00006 0.00143 0.00076 0.00219 2.69054 R14 2.06902 0.00029 -0.00054 -0.00028 -0.00082 2.06820 R15 2.07565 0.00002 0.00021 -0.00012 0.00009 2.07574 R16 2.69832 0.00063 0.00002 0.00030 0.00032 2.69865 R17 2.94689 -0.00002 0.00149 0.00091 0.00239 2.94928 R18 2.08463 -0.00050 -0.00034 -0.00022 -0.00056 2.08407 R19 2.88948 -0.00100 -0.00114 0.00037 -0.00077 2.88871 R20 2.68102 -0.00073 -0.00055 0.00007 -0.00048 2.68054 R21 2.08691 0.00003 -0.00033 -0.00166 -0.00199 2.08492 R22 1.83404 0.00017 -0.00022 -0.00016 -0.00038 1.83366 R23 2.67396 0.00116 0.00068 0.00230 0.00298 2.67694 R24 2.06729 -0.00053 -0.00041 -0.00037 -0.00078 2.06651 R25 2.63482 0.00304 0.00170 0.00222 0.00392 2.63874 R26 2.70580 0.00048 -0.00110 -0.00005 -0.00115 2.70465 R27 2.88617 0.00156 -0.00040 -0.00056 -0.00096 2.88521 R28 2.69074 -0.00010 -0.00083 -0.00036 -0.00119 2.68955 R29 2.07254 0.00018 0.00097 0.00051 0.00148 2.07402 R30 1.83402 -0.00011 -0.00002 0.00004 0.00002 1.83405 R31 2.70443 0.00095 -0.00050 -0.00003 -0.00053 2.70390 R32 2.68473 -0.00180 -0.00092 -0.00075 -0.00167 2.68306 R33 2.90214 0.00077 -0.00165 -0.00194 -0.00358 2.89856 R34 2.07367 -0.00027 -0.00022 -0.00000 -0.00022 2.07345 R35 2.91318 -0.00034 -0.00015 -0.00011 -0.00026 2.91291 R36 2.88385 -0.00005 -0.00080 0.00022 -0.00059 2.88326 R37 2.07095 0.00032 0.00058 0.00015 0.00073 2.07168 R38 2.87522 0.00127 0.00000 0.00035 0.00036 2.87558 R39 2.68091 0.00026 0.00008 0.00000 0.00009 2.68100 R40 2.08219 -0.00031 -0.00021 -0.00021 -0.00042 2.08177 R41 1.83560 -0.00007 -0.00002 0.00020 0.00018 1.83579 R42 2.90690 0.00080 0.00096 0.00169 0.00273 2.90963 R43 2.90391 0.00194 0.00161 0.00205 0.00364 2.90755 R44 2.07160 0.00015 0.00010 0.00003 0.00012 2.07173 R45 2.72656 -0.00098 0.00005 -0.00031 -0.00027 2.72629 R46 2.88068 0.00151 0.00071 0.00048 0.00120 2.88188 R47 2.66892 0.00014 -0.00041 -0.00055 -0.00097 2.66795 R48 2.08622 -0.00015 0.00033 0.00051 0.00083 2.08705 R49 2.70475 -0.00013 -0.00030 -0.00010 -0.00040 2.70435 R50 2.08222 -0.00038 -0.00004 -0.00031 -0.00035 2.08187 R51 2.68606 0.00112 -0.00038 0.00086 0.00048 2.68654 R52 2.07666 0.00001 0.00037 0.00004 0.00041 2.07707 R53 2.08548 -0.00076 -0.00005 -0.00021 -0.00026 2.08522 R54 1.83792 0.00006 -0.00017 0.00009 -0.00008 1.83784 R55 2.72748 -0.00057 0.00019 0.00010 0.00035 2.72783 R56 2.87019 -0.00095 -0.00006 -0.00002 -0.00008 2.87011 R57 2.07753 0.00003 -0.00002 -0.00018 -0.00021 2.07732 R58 2.90516 0.00028 -0.00007 0.00094 0.00080 2.90596 R59 2.69738 -0.00079 -0.00070 -0.00165 -0.00235 2.69503 R60 2.06927 0.00021 0.00007 0.00016 0.00023 2.06950 R61 2.92044 0.00020 0.00147 0.00214 0.00360 2.92404 R62 2.86209 -0.00020 -0.00059 0.00082 0.00024 2.86232 R63 2.07281 -0.00043 -0.00042 -0.00051 -0.00094 2.07187 R64 2.89196 0.00076 -0.00092 -0.00225 -0.00318 2.88878 R65 2.72489 0.00125 -0.00059 -0.00109 -0.00168 2.72321 R66 2.06733 -0.00030 -0.00030 -0.00039 -0.00069 2.06665 R67 1.83710 0.00024 0.00004 0.00043 0.00047 1.83757 R68 1.82980 -0.00004 -0.00016 -0.00006 -0.00023 1.82957 R69 1.83685 0.00048 -0.00126 -0.00261 -0.00387 1.83298 R70 2.64689 -0.00082 0.00129 0.00144 0.00275 2.64964 R71 2.68062 -0.00199 -0.00193 -0.00197 -0.00389 2.67673 R72 2.07947 0.00028 0.00073 0.00045 0.00118 2.08065 R73 2.07884 -0.00032 0.00025 0.00017 0.00042 2.07925 R74 2.89985 0.00128 -0.00171 -0.00164 -0.00342 2.89643 R75 2.67794 -0.00343 -0.00126 -0.00097 -0.00223 2.67571 R76 2.08217 -0.00083 -0.00068 -0.00125 -0.00192 2.08025 R77 1.83616 -0.00021 -0.00012 -0.00007 -0.00019 1.83597 R78 2.67169 -0.00143 -0.00180 -0.00234 -0.00414 2.66756 R79 2.08634 0.00044 0.00123 0.00175 0.00298 2.08933 R80 2.71822 -0.00284 -0.00143 -0.00149 -0.00292 2.71530 R81 2.07611 0.00030 0.00053 0.00032 0.00084 2.07695 R82 2.07123 0.00027 -0.00002 -0.00001 -0.00004 2.07119 R83 1.83768 -0.00093 -0.00077 -0.00024 -0.00101 1.83666 R84 2.68473 0.00082 -0.00123 -0.00006 -0.00130 2.68343 R85 2.07549 -0.00034 -0.00025 -0.00048 -0.00073 2.07476 R86 1.85300 -0.00121 -0.00005 -0.00006 -0.00011 1.85288 R87 1.82958 0.00318 0.00048 0.00254 0.00302 1.83261 R88 1.85219 0.00045 -0.00110 -0.00040 -0.00150 1.85069 R89 1.83080 -0.00003 -0.00048 -0.00008 -0.00057 1.83023 R90 1.83538 -0.00038 -0.00016 -0.00009 -0.00025 1.83513 A1 1.81082 0.00168 -0.00164 -0.00094 -0.00259 1.80822 A2 2.00726 0.00043 -0.00112 -0.00037 -0.00153 2.00573 A3 1.92474 -0.00069 0.00286 0.00137 0.00424 1.92899 A4 1.93484 -0.00069 -0.00216 -0.00041 -0.00258 1.93226 A5 1.90170 -0.00018 0.00052 -0.00002 0.00051 1.90221 A6 1.88234 -0.00053 0.00154 0.00035 0.00189 1.88423 A7 2.00455 -0.00115 -0.00118 0.00054 -0.00067 2.00388 A8 2.00866 -0.00360 0.00300 -0.00060 0.00241 2.01107 A9 1.87700 0.00128 -0.00278 -0.00073 -0.00351 1.87349 A10 1.76313 0.00114 -0.00121 -0.00036 -0.00156 1.76157 A11 1.89620 0.00010 0.00142 -0.00078 0.00063 1.89684 A12 1.91001 0.00247 0.00103 0.00207 0.00310 1.91311 A13 2.06645 -0.00485 -0.00213 -0.00015 -0.00228 2.06417 A14 1.99021 -0.00065 0.00052 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0.00020 -0.00195 0.00329 0.00133 -2.78861 D124 1.27714 0.00008 -0.00365 0.00805 0.00441 1.28155 D125 -0.85423 0.00042 -0.00238 0.00845 0.00608 -0.84815 D126 -2.91438 -0.00056 -0.00334 0.00628 0.00296 -2.91142 D127 -2.77164 0.00053 -0.00257 0.00932 0.00674 -2.76489 D128 1.38018 0.00088 -0.00130 0.00973 0.00841 1.38859 D129 -0.67997 -0.00010 -0.00226 0.00756 0.00529 -0.67468 D130 -0.72771 0.00077 -0.00227 0.00851 0.00624 -0.72147 D131 -2.85908 0.00112 -0.00100 0.00892 0.00791 -2.85117 D132 1.36396 0.00014 -0.00196 0.00675 0.00479 1.36875 D133 1.14395 0.00045 0.00177 0.00441 0.00615 1.15010 D134 -3.04805 0.00017 0.00120 0.00342 0.00460 -3.04344 D135 -0.97680 0.00027 0.00177 0.00382 0.00558 -0.97122 D136 -3.03355 0.00031 0.00113 0.00362 0.00472 -3.02883 D137 -0.94236 0.00002 0.00055 0.00262 0.00317 -0.93919 D138 1.12888 0.00012 0.00113 0.00302 0.00415 1.13303 D139 -0.90485 0.00018 0.00129 0.00404 0.00532 -0.89953 D140 1.18634 -0.00011 0.00072 0.00305 0.00377 1.19011 D141 -3.02561 -0.00000 0.00129 0.00345 0.00475 -3.02086 D142 2.99478 -0.00013 0.00076 -0.00065 0.00008 2.99487 D143 0.86617 0.00019 0.00060 -0.00016 0.00046 0.86663 D144 -1.23261 0.00011 0.00035 -0.00108 -0.00073 -1.23334 D145 -3.12448 -0.00072 -0.00140 0.00035 -0.00104 -3.12552 D146 1.04582 -0.00036 -0.00178 -0.00009 -0.00186 1.04396 D147 -1.05199 -0.00063 -0.00185 0.00086 -0.00099 -1.05298 D148 -1.04757 0.00005 0.00035 0.00252 0.00290 -1.04467 D149 3.12273 0.00041 -0.00002 0.00209 0.00207 3.12481 D150 1.02492 0.00015 -0.00009 0.00303 0.00295 1.02786 D151 1.07329 -0.00046 -0.00038 0.00207 0.00170 1.07498 D152 -1.03960 -0.00010 -0.00075 0.00164 0.00087 -1.03873 D153 -3.13741 -0.00036 -0.00082 0.00258 0.00174 -3.13567 D154 3.06227 -0.00125 0.00886 0.00673 0.01555 3.07782 D155 -1.01501 -0.00151 0.00807 0.00648 0.01454 -1.00047 D156 0.99107 -0.00122 0.00832 0.00642 0.01475 1.00582 D157 0.99028 0.00075 0.00764 0.00624 0.01383 1.00411 D158 -3.08699 0.00050 0.00685 0.00600 0.01283 -3.07417 D159 -1.08092 0.00078 0.00710 0.00594 0.01303 -1.06789 D160 -1.09406 -0.00010 0.00926 0.00692 0.01616 -1.07790 D161 1.11185 -0.00036 0.00847 0.00668 0.01515 1.12701 D162 3.11793 -0.00007 0.00872 0.00661 0.01536 3.13329 D163 1.00009 -0.00064 0.00132 -0.01248 -0.01118 0.98891 D164 3.09026 -0.00069 0.00263 -0.01125 -0.00862 3.08164 D165 -1.11148 -0.00077 0.00218 -0.01098 -0.00882 -1.12030 D166 -1.04343 -0.00062 0.00458 -0.00382 0.00079 -1.04264 D167 3.06271 -0.00158 0.00147 -0.00909 -0.00760 3.05511 D168 1.03878 -0.00035 0.00617 -0.00239 0.00380 1.04258 D169 3.11691 -0.00033 0.00180 -0.00794 -0.00611 3.11080 D170 0.93987 -0.00129 -0.00131 -0.01320 -0.01450 0.92536 D171 -1.08407 -0.00006 0.00339 -0.00650 -0.00310 -1.08716 D172 0.97852 -0.00011 0.00330 -0.00665 -0.00333 0.97518 D173 -1.19853 -0.00107 0.00019 -0.01191 -0.01172 -1.21026 D174 3.06072 0.00016 0.00489 -0.00521 -0.00032 3.06040 D175 -2.90989 -0.00021 0.01639 0.03506 0.05146 -2.85843 D176 -0.80317 0.00005 0.02055 0.03881 0.05934 -0.74383 D177 1.31318 -0.00002 0.01893 0.03696 0.05589 1.36907 D178 -1.51489 -0.00026 -0.00396 -0.01183 -0.01579 -1.53068 D179 2.71625 0.00010 -0.00260 -0.00986 -0.01246 2.70379 D180 0.64974 0.00009 -0.00314 -0.01033 -0.01347 0.63627 D181 -2.57448 0.00205 -0.02197 -0.03874 -0.06072 -2.63520 D182 -0.46495 0.00087 -0.02331 -0.03800 -0.06131 -0.52626 D183 1.62069 0.00178 -0.02100 -0.03668 -0.05768 1.56301 D184 1.07251 -0.00062 -0.00245 -0.00599 -0.00848 1.06404 D185 -3.02297 0.00104 -0.00123 -0.00602 -0.00727 -3.03024 D186 -0.98812 -0.00019 -0.00211 -0.00707 -0.00919 -0.99731 D187 0.92280 0.00076 -0.00025 0.00465 0.00439 0.92719 D188 3.04630 0.00035 -0.00013 0.00474 0.00460 3.05089 D189 -1.21452 0.00015 -0.00137 0.00333 0.00195 -1.21257 D190 -1.19236 -0.00008 -0.00115 0.00319 0.00205 -1.19030 D191 0.93114 -0.00049 -0.00103 0.00327 0.00226 0.93340 D192 2.95351 -0.00069 -0.00227 0.00186 -0.00039 2.95312 D193 3.03133 0.00080 -0.00020 0.00421 0.00400 3.03534 D194 -1.12836 0.00038 -0.00008 0.00429 0.00421 -1.12415 D195 0.89401 0.00018 -0.00132 0.00288 0.00156 0.89557 D196 -0.87654 -0.00052 -0.01532 -0.01540 -0.03060 -0.90714 D197 -3.06986 0.00081 -0.01424 -0.01151 -0.02564 -3.09550 D198 1.14617 0.00075 -0.01486 -0.01420 -0.02900 1.11717 D199 -3.08486 -0.00145 -0.01553 -0.01466 -0.03014 -3.11500 D200 1.00500 -0.00012 -0.01445 -0.01077 -0.02518 0.97983 D201 -1.06215 -0.00018 -0.01507 -0.01346 -0.02854 -1.09069 D202 1.18547 -0.00074 -0.01683 -0.01775 -0.03458 1.15089 D203 -1.00785 0.00059 -0.01576 -0.01386 -0.02962 -1.03747 D204 -3.07500 0.00053 -0.01637 -0.01655 -0.03298 -3.10798 D205 -1.39746 -0.00040 -0.00272 -0.01921 -0.02186 -1.41932 D206 0.79420 -0.00007 -0.00638 -0.02382 -0.03025 0.76395 D207 2.84789 -0.00059 -0.00301 -0.01872 -0.02173 2.82616 D208 -0.96933 0.00001 0.00313 0.01044 0.01362 -0.95571 D209 3.11275 -0.00153 0.00458 0.01180 0.01639 3.12914 D210 1.06122 -0.00047 0.00338 0.00928 0.01267 1.07389 D211 -3.02106 0.00060 0.00288 0.00749 0.01039 -3.01067 D212 1.06102 -0.00095 0.00433 0.00884 0.01316 1.07418 D213 -0.99052 0.00011 0.00313 0.00632 0.00945 -0.98107 D214 1.15188 0.00043 0.00417 0.01184 0.01601 1.16789 D215 -1.04922 -0.00111 0.00562 0.01320 0.01878 -1.03044 D216 -3.10075 -0.00005 0.00442 0.01067 0.01506 -3.08569 D217 1.28300 -0.00114 -0.00871 -0.00892 -0.01762 1.26539 D218 -0.83325 -0.00034 -0.00819 -0.00837 -0.01655 -0.84980 D219 -2.90801 -0.00034 -0.00784 -0.00760 -0.01543 -2.92344 D220 -2.91736 -0.00053 -0.00545 -0.00096 -0.00642 -2.92378 D221 1.24958 0.00026 -0.00493 -0.00041 -0.00536 1.24422 D222 -0.82518 0.00027 -0.00459 0.00036 -0.00424 -0.82942 D223 -0.80793 -0.00086 -0.00847 -0.00872 -0.01719 -0.82512 D224 -2.92418 -0.00006 -0.00795 -0.00817 -0.01612 -2.94030 D225 1.28425 -0.00006 -0.00760 -0.00740 -0.01500 1.26924 D226 1.03129 -0.00013 -0.00866 -0.00578 -0.01444 1.01686 D227 -3.05113 -0.00097 -0.01398 -0.01694 -0.03094 -3.08207 D228 -0.99270 -0.00009 -0.00914 -0.00686 -0.01601 -1.00871 D229 -3.09963 -0.00008 -0.00717 -0.00394 -0.01109 -3.11072 D230 -0.89887 -0.00092 -0.01249 -0.01510 -0.02760 -0.92646 D231 1.15956 -0.00004 -0.00765 -0.00502 -0.01266 1.14690 D232 -1.04315 -0.00010 -0.01068 -0.00762 -0.01828 -1.06143 D233 1.15761 -0.00094 -0.01600 -0.01879 -0.03479 1.12282 D234 -3.06715 -0.00006 -0.01116 -0.00871 -0.01985 -3.08700 D235 1.67630 -0.00011 -0.04812 -0.10408 -0.15222 1.52408 D236 -0.46810 0.00067 -0.05089 -0.10679 -0.15768 -0.62578 D237 -2.55661 -0.00039 -0.04978 -0.10652 -0.15626 -2.71287 D238 -0.97237 0.00094 -0.00653 -0.00638 -0.01282 -0.98520 D239 1.13608 -0.00017 -0.00833 -0.01061 -0.01891 1.11717 D240 -3.05743 0.00025 -0.00663 -0.00907 -0.01561 -3.07305 D241 3.05732 -0.00086 0.00781 0.00947 0.01728 3.07461 D242 0.96870 0.00036 0.00942 0.01048 0.01990 0.98861 D243 -1.13050 -0.00012 0.00858 0.01010 0.01868 -1.11182 D244 0.84328 -0.00030 0.01599 0.01827 0.03423 0.87751 D245 -1.33510 0.00044 0.01679 0.02025 0.03701 -1.29808 D246 2.87587 0.00002 0.01598 0.02131 0.03723 2.91311 D247 3.03003 0.00062 0.01763 0.02151 0.03916 3.06918 D248 0.85165 0.00136 0.01842 0.02349 0.04193 0.89359 D249 -1.22056 0.00094 0.01761 0.02455 0.04216 -1.17841 D250 -1.20628 -0.00063 0.01738 0.01988 0.03730 -1.16898 D251 2.89853 0.00011 0.01818 0.02186 0.04008 2.93861 D252 0.82632 -0.00031 0.01736 0.02292 0.04030 0.86662 D253 1.70628 -0.00225 -0.00251 -0.05144 -0.05408 1.65220 D254 -0.47395 -0.00151 0.00032 -0.04755 -0.04711 -0.52105 D255 -2.50223 -0.00167 -0.00163 -0.04876 -0.05039 -2.55262 D256 1.78227 -0.00095 0.03720 0.05403 0.09121 1.87348 D257 -0.37268 -0.00111 0.03957 0.05921 0.09885 -0.27383 D258 -2.44316 -0.00177 0.03671 0.05394 0.09059 -2.35257 D259 -2.94132 0.00034 -0.01120 -0.00684 -0.01803 -2.95935 D260 -0.83818 -0.00092 -0.01164 -0.00831 -0.01995 -0.85813 D261 1.26584 0.00030 -0.01094 -0.00802 -0.01895 1.24689 D262 0.97447 0.00048 -0.00171 0.01303 0.01144 0.98591 D263 -3.13668 0.00050 -0.00397 0.01088 0.00680 -3.12988 D264 -1.06394 0.00070 -0.00333 0.01053 0.00720 -1.05674 Item Value Threshold Converged? Maximum Force 0.006573 0.002500 NO RMS Force 0.001202 0.001667 YES Maximum Displacement 0.255918 0.010000 NO RMS Displacement 0.047589 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118870 0.588729 1.639287 2 6 0 -0.636889 -0.752670 1.482162 3 8 0 0.835714 0.720321 0.399547 4 6 0 -0.788159 1.826530 1.883663 5 8 0 -1.889770 -0.824907 2.183120 6 6 0 0.085399 -1.980178 2.050410 7 6 0 1.783068 1.736942 0.289420 8 6 0 -2.074471 1.519586 2.656664 9 8 0 -0.033537 2.874036 2.502958 10 6 0 -2.742822 0.277629 2.067100 11 8 0 1.457435 -2.069336 1.680675 12 8 0 2.810474 1.165296 -0.521145 13 6 0 1.213803 3.032516 -0.368747 14 8 0 -2.933825 2.647970 2.675399 15 8 0 -3.095337 0.597065 0.732791 16 6 0 1.839203 -3.255845 1.051167 17 6 0 3.971123 1.973828 -0.739366 18 6 0 2.263804 3.684494 -1.265132 19 8 0 0.046717 2.730491 -1.125272 20 6 0 -4.004763 -0.303944 0.093700 21 8 0 1.495293 -3.305323 -0.325477 22 6 0 3.355041 -3.423273 1.215184 23 6 0 3.657053 3.482056 -0.687703 24 6 0 5.120275 1.566067 0.177756 25 8 0 1.938784 5.059159 -1.397168 26 6 0 -3.709383 -0.323876 -1.417279 27 6 0 -5.448243 0.186433 0.301582 28 6 0 2.139457 -2.333450 -1.175112 29 6 0 4.059175 -2.333176 0.414195 30 8 0 3.707560 -3.379205 2.581575 31 8 0 4.561051 4.229682 -1.507355 32 8 0 5.640500 0.334082 -0.304613 33 8 0 -4.646427 -1.218836 -2.053438 34 6 0 -2.306462 -0.766386 -1.795094 35 6 0 -6.429451 -0.722610 -0.457104 36 8 0 -5.789522 0.323585 1.679484 37 6 0 3.678001 -2.452587 -1.061371 38 6 0 1.692893 -2.628375 -2.592096 39 8 0 5.481514 -2.389775 0.638706 40 6 0 -5.997043 -0.866523 -1.920511 41 8 0 -2.005724 -2.015439 -1.198612 42 8 0 -7.768252 -0.275571 -0.344788 43 8 0 4.345861 -1.526960 -1.891926 44 8 0 0.320857 -2.236869 -2.761948 45 8 0 -6.324364 0.364587 -2.547935 46 1 0 0.842174 0.529443 2.466604 47 1 0 -0.823319 -0.897908 0.417928 48 1 0 -1.080425 2.209733 0.905552 49 1 0 -0.463502 -2.868295 1.722141 50 1 0 0.034119 -1.929423 3.146471 51 1 0 2.181963 1.998125 1.283869 52 1 0 -1.825092 1.262818 3.700279 53 1 0 -0.083884 2.753387 3.464442 54 1 0 -3.636265 0.008316 2.637258 55 1 0 0.972928 3.732565 0.441481 56 1 0 -3.725317 2.423348 2.160594 57 1 0 1.314587 -4.114259 1.489123 58 1 0 4.282129 1.758294 -1.768282 59 1 0 2.228331 3.180063 -2.243840 60 1 0 -0.285658 3.585675 -1.444511 61 1 0 -3.859555 -1.317359 0.485874 62 1 0 3.614063 -4.402936 0.775968 63 1 0 3.683735 3.868667 0.343566 64 1 0 4.760893 1.480513 1.212954 65 1 0 5.904044 2.342531 0.157543 66 1 0 2.695583 5.462771 -1.855635 67 1 0 -3.848306 0.692585 -1.812120 68 1 0 -5.516570 1.201479 -0.103797 69 1 0 1.836036 -1.317583 -0.895802 70 1 0 3.740017 -1.358172 0.793030 71 1 0 4.667853 -3.226611 2.592391 72 1 0 5.344151 4.456508 -0.985191 73 1 0 6.022491 -0.198978 0.410072 74 1 0 -2.258906 -0.825990 -2.893486 75 1 0 -1.607484 0.021174 -1.475998 76 1 0 -6.377509 -1.731023 -0.018685 77 1 0 -6.026821 -0.552495 2.026027 78 1 0 3.959605 -3.465451 -1.403732 79 1 0 1.813063 -3.702567 -2.791186 80 1 0 2.330756 -2.060011 -3.278661 81 1 0 5.856370 -3.016979 -0.002173 82 1 0 -6.550540 -1.686717 -2.396261 83 1 0 -1.119124 -2.272872 -1.528848 84 1 0 -7.959789 0.273813 -1.120645 85 1 0 4.736562 -0.823710 -1.333446 86 1 0 0.016775 -2.585502 -3.612839 87 1 0 -6.067051 0.289101 -3.481286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1000409 0.0475492 0.0412579 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6953.8822856711 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32372441 A.U. after 12 cycles Convg = 0.1412D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007889739 RMS 0.001410797 Step number 54 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 5.76D-01 DXMaxT set to 8.14D-01 Eigenvalues --- -104.58865 0.00015 0.00163 0.00270 0.00314 Eigenvalues --- 0.00348 0.00448 0.00465 0.00541 0.00553 Eigenvalues --- 0.00653 0.00700 0.00729 0.00841 0.00910 Eigenvalues --- 0.00959 0.01161 0.01206 0.01230 0.01301 Eigenvalues --- 0.01310 0.01325 0.01339 0.01355 0.01358 Eigenvalues --- 0.01404 0.01442 0.01579 0.01641 0.01771 Eigenvalues --- 0.01990 0.02351 0.02432 0.02662 0.02823 Eigenvalues --- 0.02895 0.03006 0.03059 0.03114 0.03280 Eigenvalues --- 0.03496 0.03594 0.04002 0.04143 0.04209 Eigenvalues --- 0.04359 0.04411 0.04459 0.04564 0.04633 Eigenvalues --- 0.04645 0.04678 0.04785 0.04824 0.04859 Eigenvalues --- 0.04900 0.04954 0.04985 0.05034 0.05097 Eigenvalues --- 0.05164 0.05237 0.05270 0.05320 0.05423 Eigenvalues --- 0.05549 0.05587 0.05702 0.05846 0.05923 Eigenvalues --- 0.05967 0.05974 0.06007 0.06086 0.06144 Eigenvalues --- 0.06191 0.06329 0.06408 0.06434 0.06541 Eigenvalues --- 0.06579 0.06639 0.06714 0.06826 0.06861 Eigenvalues --- 0.06935 0.06985 0.07055 0.07100 0.07172 Eigenvalues --- 0.07318 0.07408 0.07566 0.07903 0.08021 Eigenvalues --- 0.08161 0.08448 0.08736 0.09004 0.09100 Eigenvalues --- 0.09323 0.09691 0.10341 0.10519 0.10766 Eigenvalues --- 0.11074 0.11198 0.11265 0.11386 0.11606 Eigenvalues --- 0.11691 0.11805 0.12665 0.13401 0.13699 Eigenvalues --- 0.13766 0.13968 0.14225 0.14813 0.15354 Eigenvalues --- 0.15711 0.15852 0.15932 0.15987 0.16012 Eigenvalues --- 0.16019 0.16022 0.16057 0.16096 0.16141 Eigenvalues --- 0.16211 0.16363 0.16414 0.16620 0.16969 Eigenvalues --- 0.17013 0.17160 0.17259 0.17585 0.17757 Eigenvalues --- 0.18204 0.18559 0.18641 0.19086 0.19184 Eigenvalues --- 0.19509 0.19739 0.19844 0.20014 0.20421 Eigenvalues --- 0.20947 0.21477 0.21952 0.22388 0.22658 Eigenvalues --- 0.23441 0.23967 0.24633 0.25333 0.25544 Eigenvalues --- 0.25935 0.26177 0.26578 0.26651 0.26811 Eigenvalues --- 0.26965 0.27037 0.27201 0.27339 0.27583 Eigenvalues --- 0.27674 0.27721 0.27974 0.28401 0.28518 Eigenvalues --- 0.29517 0.30410 0.31858 0.32141 0.34000 Eigenvalues --- 0.34172 0.34203 0.34254 0.34264 0.34289 Eigenvalues --- 0.34307 0.34314 0.34328 0.34337 0.34382 Eigenvalues --- 0.34409 0.34412 0.34425 0.34429 0.34480 Eigenvalues --- 0.34511 0.34519 0.34572 0.34595 0.34600 Eigenvalues --- 0.34629 0.34701 0.34719 0.34776 0.34813 Eigenvalues --- 0.34906 0.35474 0.36321 0.37317 0.37579 Eigenvalues --- 0.37858 0.37999 0.38221 0.38535 0.38816 Eigenvalues --- 0.38910 0.39199 0.39435 0.40746 0.40759 Eigenvalues --- 0.41087 0.41176 0.41322 0.41418 0.41472 Eigenvalues --- 0.41625 0.41714 0.41908 0.41979 0.42185 Eigenvalues --- 0.42637 0.42694 0.44463 0.47437 0.49444 Eigenvalues --- 0.50657 0.51078 0.51141 0.51184 0.51250 Eigenvalues --- 0.51328 0.51354 0.51371 0.51394 0.51457 Eigenvalues --- 0.51494 0.51549 0.52153 0.53001 0.61359 Eigenvalues --- 0.80588 0.91370 3.54883 8.49985 16.51405 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 104.588645 Eigenvector: 1 R1 -0.02937 R2 0.03465 R3 -0.01317 R4 -0.01705 R5 -0.00277 R6 -0.03319 R7 -0.01346 R8 0.01563 R9 0.02516 R10 0.01166 R11 -0.01837 R12 -0.06526 R13 0.01790 R14 -0.00659 R15 -0.00358 R16 -0.03506 R17 -0.00703 R18 0.01572 R19 0.06577 R20 0.03075 R21 -0.00909 R22 -0.00296 R23 -0.03376 R24 0.02083 R25 -0.10134 R26 -0.03380 R27 -0.04218 R28 0.00927 R29 -0.01261 R30 0.00281 R31 -0.02613 R32 0.07808 R33 -0.01390 R34 0.01058 R35 0.01749 R36 0.01794 R37 -0.01754 R38 -0.04171 R39 -0.00534 R40 0.01165 R41 0.00432 R42 -0.03801 R43 -0.07447 R44 -0.00771 R45 0.04179 R46 -0.03468 R47 -0.00363 R48 0.00653 R49 0.00685 R50 0.01281 R51 -0.01791 R52 -0.00372 R53 0.02557 R54 0.00058 R55 0.01926 R56 0.01414 R57 -0.00211 R58 -0.01490 R59 0.02382 R60 -0.00700 R61 -0.02347 R62 0.02299 R63 0.01704 R64 -0.02742 R65 -0.04435 R66 0.01191 R67 -0.00538 R68 0.00282 R69 -0.01644 R70 0.01883 R71 0.06100 R72 -0.01183 R73 0.00583 R74 -0.03305 R75 0.15104 R76 0.03704 R77 0.00732 R78 0.06267 R79 -0.01699 R80 0.07998 R81 -0.01281 R82 -0.00663 R83 0.04063 R84 -0.02461 R85 0.01613 R86 0.02929 R87 -0.11089 R88 -0.00455 R89 0.00678 R90 0.01379 A1 -0.10826 A2 -0.00225 A3 0.01226 A4 0.08704 A5 -0.01025 A6 0.01857 A7 0.03958 A8 0.02672 A9 -0.02113 A10 0.02619 A11 -0.00753 A12 -0.06778 A13 0.23511 A14 0.00449 A15 0.01767 A16 -0.02074 A17 0.01434 A18 -0.02167 A19 0.00273 A20 -0.04704 A21 -0.07838 A22 -0.03828 A23 0.09950 A24 0.03651 A25 -0.00882 A26 -0.00551 A27 -0.07404 A28 0.02129 A29 0.02453 A30 0.01551 A31 -0.01035 A32 0.01990 A33 -0.02388 A34 -0.00201 A35 0.02755 A36 0.02747 A37 -0.00923 A38 -0.01932 A39 0.00432 A40 0.04435 A41 -0.17188 A42 0.00612 A43 0.13330 A44 -0.01432 A45 -0.00120 A46 0.11659 A47 0.01456 A48 -0.00337 A49 0.01287 A50 -0.00505 A51 -0.04178 A52 0.03154 A53 0.00729 A54 0.02693 A55 -0.23361 A56 -0.04276 A57 0.00902 A58 0.03413 A59 -0.00712 A60 0.01049 A61 -0.00363 A62 -0.01765 A63 0.14259 A64 -0.05319 A65 -0.14292 A66 0.05273 A67 0.02256 A68 0.00935 A69 0.00402 A70 -0.01108 A71 -0.00445 A72 -0.00483 A73 0.00680 A74 0.00345 A75 0.07310 A76 -0.07206 A77 -0.00333 A78 0.03225 A79 -0.04702 A80 0.02008 A81 -0.00014 A82 -0.01793 A83 0.01461 A84 -0.00049 A85 -0.00511 A86 -0.00004 A87 0.00853 A88 0.02159 A89 0.01487 A90 -0.02053 A91 -0.02914 A92 0.00717 A93 0.00587 A94 0.13911 A95 -0.00678 A96 -0.06210 A97 -0.05960 A98 -0.01570 A99 0.00258 A100 -0.01908 A101 -0.01704 A102 -0.08363 A103 0.03050 A104 0.06317 A105 -0.00711 A106 0.01618 A107 -0.00215 A108 -0.05418 A109 0.01344 A110 0.04381 A111 -0.01023 A112 0.00981 A113 -0.02834 A114 0.06036 A115 -0.01562 A116 -0.03472 A117 0.01848 A118 -0.00021 A119 0.04768 A120 0.01243 A121 -0.01180 A122 -0.06686 A123 -0.01894 A124 0.03736 A125 0.00601 A126 -0.01271 A127 -0.15704 A128 -0.01428 A129 -0.01508 A130 0.04486 A131 -0.01308 A132 -0.00309 A133 -0.00820 A134 -0.00331 A135 0.02840 A136 -0.09154 A137 0.00432 A138 0.07680 A139 -0.05979 A140 0.04166 A141 0.01867 A142 0.01142 A143 0.04497 A144 -0.00236 A145 -0.06692 A146 0.00579 A147 0.00863 A148 0.09551 A149 -0.00084 A150 -0.01281 A151 -0.02231 A152 -0.06245 A153 0.00312 A154 -0.07439 A155 -0.03324 A156 0.01322 A157 0.01475 A158 0.04267 A159 -0.01183 A160 -0.02861 A161 0.00135 A162 0.23870 A163 -0.03145 A164 -0.05271 A165 -0.04692 D1 -0.05227 D2 -0.13751 D3 -0.05183 D4 -0.02018 D5 -0.10542 D6 -0.01974 D7 0.01249 D8 -0.07275 D9 0.01293 D10 0.01355 D11 0.03566 D12 -0.03281 D13 -0.01171 D14 0.02591 D15 0.02682 D16 -0.09025 D17 -0.05263 D18 -0.05172 D19 -0.04058 D20 -0.00296 D21 -0.00205 D22 0.01394 D23 0.08698 D24 0.02046 D25 0.06162 D26 0.09585 D27 0.07075 D28 -0.02056 D29 0.01367 D30 -0.01143 D31 0.00076 D32 0.03499 D33 0.00989 D34 -0.08990 D35 -0.10684 D36 -0.04858 D37 0.05244 D38 0.03577 D39 0.04344 D40 0.01256 D41 -0.00410 D42 0.00356 D43 0.01441 D44 -0.00226 D45 0.00540 D46 -0.02134 D47 0.00974 D48 -0.00714 D49 0.00105 D50 0.08848 D51 -0.00835 D52 0.19412 D53 0.11521 D54 0.12404 D55 -0.02425 D56 -0.01335 D57 -0.04150 D58 0.08630 D59 0.04003 D60 0.05322 D61 0.01694 D62 -0.02933 D63 -0.01614 D64 0.02657 D65 -0.01970 D66 -0.00650 D67 -0.01141 D68 0.08643 D69 0.01423 D70 -0.01227 D71 0.08557 D72 0.01337 D73 -0.02650 D74 0.07133 D75 -0.00086 D76 0.00354 D77 0.01620 D78 0.02395 D79 -0.04834 D80 -0.00587 D81 0.05632 D82 0.01123 D83 -0.01995 D84 0.00227 D85 -0.00601 D86 -0.09577 D87 -0.02883 D88 0.00106 D89 -0.00195 D90 -0.00607 D91 0.01516 D92 0.01215 D93 0.00803 D94 0.01173 D95 0.00871 D96 0.00459 D97 0.00723 D98 -0.01634 D99 0.00092 D100 0.09542 D101 0.05519 D102 0.07987 D103 -0.03890 D104 -0.01577 D105 -0.01383 D106 0.03504 D107 0.02624 D108 0.04443 D109 -0.01691 D110 -0.02571 D111 -0.00752 D112 -0.01034 D113 -0.01913 D114 -0.00095 D115 0.02186 D116 0.03588 D117 0.03230 D118 -0.03805 D119 -0.02403 D120 -0.02761 D121 -0.01978 D122 -0.00576 D123 -0.00934 D124 -0.00731 D125 -0.01752 D126 0.02080 D127 -0.02953 D128 -0.03975 D129 -0.00142 D130 -0.03175 D131 -0.04197 D132 -0.00364 D133 -0.01817 D134 -0.00494 D135 -0.01060 D136 -0.00961 D137 0.00362 D138 -0.00205 D139 -0.00720 D140 0.00604 D141 0.00037 D142 0.00515 D143 -0.00646 D144 -0.00199 D145 0.02312 D146 0.01042 D147 0.02220 D148 -0.00288 D149 -0.01558 D150 -0.00380 D151 0.01257 D152 -0.00013 D153 0.01165 D154 0.03642 D155 0.05151 D156 0.04201 D157 -0.02934 D158 -0.01426 D159 -0.02376 D160 -0.00421 D161 0.01087 D162 0.00137 D163 0.00160 D164 -0.01980 D165 0.00736 D166 0.00462 D167 0.04757 D168 0.00267 D169 0.00183 D170 0.04478 D171 -0.00013 D172 -0.00555 D173 0.03740 D174 -0.00751 D175 0.01269 D176 -0.00344 D177 -0.00106 D178 0.01001 D179 -0.00669 D180 -0.00171 D181 -0.07604 D182 -0.02947 D183 -0.07546 D184 0.02584 D185 -0.04752 D186 0.00305 D187 -0.03100 D188 -0.01548 D189 -0.00309 D190 -0.00050 D191 0.01502 D192 0.02741 D193 -0.03385 D194 -0.01833 D195 -0.00594 D196 0.02143 D197 -0.03291 D198 -0.03220 D199 0.06143 D200 0.00709 D201 0.00780 D202 0.03039 D203 -0.02394 D204 -0.02324 D205 0.01098 D206 -0.00003 D207 0.01634 D208 0.01480 D209 0.06095 D210 0.02623 D211 -0.02074 D212 0.02540 D213 -0.00932 D214 -0.01063 D215 0.03551 D216 0.00079 D217 0.04225 D218 0.01073 D219 0.01485 D220 0.02489 D221 -0.00663 D222 -0.00250 D223 0.02576 D224 -0.00576 D225 -0.00163 D226 0.00983 D227 0.02958 D228 0.00362 D229 0.01416 D230 0.03392 D231 0.00796 D232 0.00703 D233 0.02679 D234 0.00083 D235 -0.01214 D236 -0.03555 D237 0.00108 D238 -0.03125 D239 0.00986 D240 -0.00816 D241 0.03596 D242 -0.00835 D243 0.00367 D244 0.00894 D245 -0.01665 D246 -0.00085 D247 -0.03234 D248 -0.05792 D249 -0.04212 D250 0.02292 D251 -0.00267 D252 0.01313 D253 0.08560 D254 0.05900 D255 0.06373 D256 0.02845 D257 0.02940 D258 0.05651 D259 -0.01227 D260 0.03395 D261 -0.01689 D262 -0.01299 D263 -0.01587 D264 -0.02062 Cosine: 0.949 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.60791 0.39209 Cosine: 0.949 > 0.500 Length: 0.848 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03989799 RMS(Int)= 0.00132052 Iteration 2 RMS(Cart)= 0.00141915 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92463 -0.00022 0.00024 -0.00012 0.00011 2.92474 R2 2.71762 -0.00152 -0.00067 0.00179 0.00112 2.71874 R3 2.93642 0.00106 0.00044 -0.00146 -0.00101 2.93542 R4 2.07968 0.00051 0.00026 -0.00050 -0.00025 2.07943 R5 2.71639 -0.00051 -0.00055 0.00169 0.00114 2.71753 R6 2.89775 -0.00041 -0.00066 0.00149 0.00083 2.89858 R7 2.06010 -0.00002 -0.00018 0.00070 0.00052 2.06062 R8 2.63420 0.00015 0.00105 -0.00310 -0.00206 2.63215 R9 2.89464 0.00036 -0.00091 0.00305 0.00214 2.89678 R10 2.70584 -0.00012 -0.00002 0.00012 0.00010 2.70594 R11 2.06055 0.00041 -0.00025 0.00076 0.00050 2.06106 R12 2.64342 0.00147 0.00063 -0.00172 -0.00109 2.64233 R13 2.69054 -0.00110 -0.00086 0.00146 0.00060 2.69115 R14 2.06820 0.00047 0.00032 -0.00061 -0.00028 2.06791 R15 2.07574 -0.00012 -0.00004 0.00006 0.00003 2.07576 R16 2.69865 0.00006 -0.00013 0.00059 0.00047 2.69911 R17 2.94928 -0.00033 -0.00094 0.00258 0.00163 2.95091 R18 2.08407 -0.00063 0.00022 -0.00061 -0.00039 2.08368 R19 2.88871 -0.00048 0.00030 -0.00018 0.00012 2.88883 R20 2.68054 -0.00125 0.00019 -0.00141 -0.00122 2.67932 R21 2.08492 -0.00028 0.00078 -0.00283 -0.00205 2.08287 R22 1.83366 0.00022 0.00015 -0.00032 -0.00017 1.83349 R23 2.67694 0.00142 -0.00117 0.00414 0.00297 2.67991 R24 2.06651 -0.00045 0.00031 -0.00095 -0.00064 2.06587 R25 2.63874 0.00211 -0.00154 0.00473 0.00319 2.64193 R26 2.70465 -0.00013 0.00045 -0.00097 -0.00052 2.70413 R27 2.88521 0.00188 0.00038 -0.00142 -0.00105 2.88416 R28 2.68955 0.00026 0.00047 -0.00130 -0.00084 2.68872 R29 2.07402 -0.00005 -0.00058 0.00164 0.00106 2.07508 R30 1.83405 0.00012 -0.00001 0.00021 0.00020 1.83425 R31 2.70390 0.00119 0.00021 0.00036 0.00057 2.70447 R32 2.68306 -0.00200 0.00065 -0.00181 -0.00116 2.68190 R33 2.89856 0.00117 0.00140 -0.00327 -0.00187 2.89669 R34 2.07345 -0.00014 0.00009 -0.00042 -0.00033 2.07312 R35 2.91291 -0.00015 0.00010 -0.00018 -0.00008 2.91284 R36 2.88326 0.00103 0.00023 -0.00012 0.00011 2.88337 R37 2.07168 0.00003 -0.00029 0.00057 0.00028 2.07197 R38 2.87558 0.00125 -0.00014 0.00030 0.00016 2.87575 R39 2.68100 0.00029 -0.00003 0.00005 0.00002 2.68102 R40 2.08177 -0.00022 0.00017 -0.00046 -0.00029 2.08148 R41 1.83579 -0.00006 -0.00007 0.00030 0.00023 1.83602 R42 2.90963 0.00097 -0.00107 0.00321 0.00213 2.91176 R43 2.90755 0.00114 -0.00143 0.00421 0.00278 2.91033 R44 2.07173 0.00002 -0.00005 -0.00009 -0.00013 2.07159 R45 2.72629 -0.00200 0.00011 -0.00035 -0.00024 2.72605 R46 2.88188 0.00309 -0.00047 0.00098 0.00050 2.88238 R47 2.66795 0.00019 0.00038 -0.00076 -0.00038 2.66757 R48 2.08705 -0.00007 -0.00033 0.00066 0.00034 2.08739 R49 2.70435 0.00000 0.00016 -0.00051 -0.00036 2.70399 R50 2.08187 -0.00028 0.00014 -0.00037 -0.00023 2.08164 R51 2.68654 0.00159 -0.00019 0.00135 0.00116 2.68770 R52 2.07707 -0.00016 -0.00016 0.00024 0.00008 2.07716 R53 2.08522 -0.00068 0.00010 -0.00031 -0.00021 2.08501 R54 1.83784 0.00007 0.00003 -0.00003 0.00000 1.83784 R55 2.72783 -0.00036 -0.00014 0.00014 -0.00001 2.72782 R56 2.87011 -0.00030 0.00003 0.00012 0.00015 2.87026 R57 2.07732 0.00005 0.00008 -0.00024 -0.00015 2.07716 R58 2.90596 0.00008 -0.00032 0.00101 0.00071 2.90667 R59 2.69503 -0.00087 0.00092 -0.00295 -0.00203 2.69300 R60 2.06950 0.00021 -0.00009 0.00028 0.00019 2.06969 R61 2.92404 -0.00050 -0.00141 0.00335 0.00194 2.92598 R62 2.86232 -0.00023 -0.00009 0.00050 0.00041 2.86273 R63 2.07187 -0.00039 0.00037 -0.00113 -0.00076 2.07111 R64 2.88878 0.00206 0.00125 -0.00386 -0.00261 2.88617 R65 2.72321 0.00085 0.00066 -0.00189 -0.00123 2.72198 R66 2.06665 -0.00020 0.00027 -0.00063 -0.00036 2.06629 R67 1.83757 0.00025 -0.00018 0.00052 0.00034 1.83791 R68 1.82957 0.00001 0.00009 -0.00018 -0.00009 1.82948 R69 1.83298 0.00105 0.00152 -0.00369 -0.00217 1.83081 R70 2.64964 -0.00132 -0.00108 0.00200 0.00092 2.65055 R71 2.67673 -0.00092 0.00153 -0.00428 -0.00276 2.67397 R72 2.08065 0.00009 -0.00046 0.00137 0.00091 2.08156 R73 2.07925 -0.00048 -0.00016 0.00028 0.00012 2.07937 R74 2.89643 0.00182 0.00134 -0.00334 -0.00200 2.89443 R75 2.67571 -0.00256 0.00087 -0.00165 -0.00078 2.67493 R76 2.08025 -0.00046 0.00075 -0.00175 -0.00099 2.07926 R77 1.83597 -0.00021 0.00008 -0.00030 -0.00022 1.83575 R78 2.66756 -0.00072 0.00162 -0.00375 -0.00213 2.66543 R79 2.08933 0.00017 -0.00117 0.00283 0.00166 2.09099 R80 2.71530 -0.00188 0.00115 -0.00369 -0.00255 2.71275 R81 2.07695 0.00020 -0.00033 0.00089 0.00056 2.07751 R82 2.07119 0.00027 0.00002 0.00010 0.00012 2.07131 R83 1.83666 -0.00015 0.00040 -0.00072 -0.00032 1.83634 R84 2.68343 0.00124 0.00051 -0.00107 -0.00056 2.68287 R85 2.07476 -0.00016 0.00029 -0.00062 -0.00034 2.07442 R86 1.85288 -0.00113 0.00004 -0.00005 -0.00000 1.85288 R87 1.83261 0.00181 -0.00119 0.00351 0.00233 1.83493 R88 1.85069 0.00053 0.00059 -0.00124 -0.00065 1.85003 R89 1.83023 0.00019 0.00022 -0.00051 -0.00029 1.82995 R90 1.83513 -0.00026 0.00010 -0.00026 -0.00016 1.83497 A1 1.80822 0.00099 0.00102 -0.00115 -0.00013 1.80809 A2 2.00573 0.00038 0.00060 -0.00061 -0.00001 2.00571 A3 1.92899 -0.00123 -0.00166 0.00297 0.00131 1.93029 A4 1.93226 0.00144 0.00101 -0.00240 -0.00138 1.93088 A5 1.90221 -0.00170 -0.00020 0.00003 -0.00018 1.90203 A6 1.88423 0.00001 -0.00074 0.00108 0.00035 1.88458 A7 2.00388 -0.00083 0.00026 0.00002 0.00027 2.00416 A8 2.01107 -0.00710 -0.00094 -0.00159 -0.00253 2.00854 A9 1.87349 0.00312 0.00138 -0.00213 -0.00075 1.87274 A10 1.76157 0.00409 0.00061 -0.00040 0.00021 1.76177 A11 1.89684 -0.00093 -0.00025 0.00083 0.00059 1.89743 A12 1.91311 0.00183 -0.00122 0.00377 0.00255 1.91566 A13 2.06417 -0.00513 0.00089 -0.00186 -0.00096 2.06321 A14 1.99316 -0.00089 -0.00116 0.00287 0.00171 1.99487 A15 1.92106 0.00040 0.00105 -0.00239 -0.00134 1.91972 A16 1.87060 0.00054 0.00047 -0.00132 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1.29334 D125 -0.84815 0.00035 -0.00238 0.01524 0.01286 -0.83530 D126 -2.91142 -0.00019 -0.00116 0.01194 0.01078 -2.90064 D127 -2.76489 -0.00021 -0.00264 0.01603 0.01338 -2.75151 D128 1.38859 0.00032 -0.00330 0.01774 0.01444 1.40303 D129 -0.67468 -0.00022 -0.00207 0.01445 0.01237 -0.66231 D130 -0.72147 0.00027 -0.00245 0.01513 0.01268 -0.70879 D131 -2.85117 0.00079 -0.00310 0.01684 0.01374 -2.83743 D132 1.36875 0.00025 -0.00188 0.01355 0.01167 1.38042 D133 1.15010 0.00028 -0.00241 0.00791 0.00549 1.15559 D134 -3.04344 0.00020 -0.00180 0.00631 0.00451 -3.03894 D135 -0.97122 0.00026 -0.00219 0.00716 0.00496 -0.96626 D136 -3.02883 0.00019 -0.00185 0.00562 0.00376 -3.02507 D137 -0.93919 0.00010 -0.00124 0.00402 0.00278 -0.93641 D138 1.13303 0.00017 -0.00163 0.00487 0.00324 1.13627 D139 -0.89953 0.00008 -0.00209 0.00703 0.00494 -0.89459 D140 1.19011 -0.00000 -0.00148 0.00543 0.00396 1.19406 D141 -3.02086 0.00006 -0.00186 0.00627 0.00442 -3.01644 D142 2.99487 -0.00031 -0.00003 -0.00127 -0.00131 2.99356 D143 0.86663 0.00036 -0.00018 0.00014 -0.00003 0.86659 D144 -1.23334 0.00013 0.00029 -0.00201 -0.00173 -1.23507 D145 -3.12552 -0.00090 0.00041 0.00556 0.00597 -3.11955 D146 1.04396 -0.00085 0.00073 0.00692 0.00765 1.05161 D147 -1.05298 -0.00094 0.00039 0.00722 0.00761 -1.04537 D148 -1.04467 0.00033 -0.00114 0.00928 0.00814 -1.03653 D149 3.12481 0.00038 -0.00081 0.01063 0.00981 3.13462 D150 1.02786 0.00029 -0.00116 0.01093 0.00978 1.03764 D151 1.07498 -0.00039 -0.00066 0.00945 0.00879 1.08377 D152 -1.03873 -0.00034 -0.00034 0.01080 0.01046 -1.02826 D153 -3.13567 -0.00043 -0.00068 0.01111 0.01043 -3.12524 D154 3.07782 -0.00156 -0.00610 0.00547 -0.00063 3.07719 D155 -1.00047 -0.00173 -0.00570 0.00410 -0.00160 -1.00207 D156 1.00582 -0.00129 -0.00578 0.00484 -0.00094 1.00487 D157 1.00411 0.00067 -0.00542 0.00635 0.00093 1.00504 D158 -3.07417 0.00050 -0.00503 0.00498 -0.00004 -3.07421 D159 -1.06789 0.00094 -0.00511 0.00572 0.00061 -1.06728 D160 -1.07790 -0.00040 -0.00634 0.00583 -0.00050 -1.07840 D161 1.12701 -0.00057 -0.00594 0.00446 -0.00148 1.12553 D162 3.13329 -0.00012 -0.00602 0.00520 -0.00082 3.13247 D163 0.98891 -0.00082 0.00438 -0.01307 -0.00869 0.98022 D164 3.08164 -0.00023 0.00338 -0.00980 -0.00642 3.07522 D165 -1.12030 -0.00079 0.00346 -0.01011 -0.00665 -1.12695 D166 -1.04264 -0.00074 -0.00031 -0.00122 -0.00153 -1.04417 D167 3.05511 -0.00109 0.00298 -0.00809 -0.00511 3.05000 D168 1.04258 -0.00029 -0.00149 0.00099 -0.00051 1.04208 D169 3.11080 -0.00051 0.00240 -0.00709 -0.00470 3.10610 D170 0.92536 -0.00086 0.00569 -0.01396 -0.00828 0.91709 D171 -1.08716 -0.00006 0.00121 -0.00488 -0.00367 -1.09084 D172 0.97518 -0.00044 0.00131 -0.00491 -0.00361 0.97157 D173 -1.21026 -0.00078 0.00460 -0.01178 -0.00719 -1.21744 D174 3.06040 0.00002 0.00012 -0.00271 -0.00258 3.05782 D175 -2.85843 0.00008 -0.02018 0.04708 0.02691 -2.83152 D176 -0.74383 -0.00017 -0.02327 0.05380 0.03053 -0.71330 D177 1.36907 -0.00010 -0.02191 0.05085 0.02894 1.39801 D178 -1.53068 0.00001 0.00619 -0.01585 -0.00966 -1.54034 D179 2.70379 -0.00020 0.00489 -0.01255 -0.00766 2.69613 D180 0.63627 0.00013 0.00528 -0.01337 -0.00809 0.62818 D181 -2.63520 0.00219 0.02381 -0.06978 -0.04598 -2.68118 D182 -0.52626 0.00111 0.02404 -0.07039 -0.04635 -0.57261 D183 1.56301 0.00111 0.02261 -0.06742 -0.04481 1.51820 D184 1.06404 -0.00068 0.00332 -0.01154 -0.00821 1.05582 D185 -3.03024 0.00152 0.00285 -0.01186 -0.00901 -3.03925 D186 -0.99731 0.00004 0.00360 -0.01340 -0.00979 -1.00711 D187 0.92719 0.00080 -0.00172 0.00567 0.00395 0.93114 D188 3.05089 0.00045 -0.00180 0.00463 0.00283 3.05372 D189 -1.21257 0.00016 -0.00076 0.00248 0.00171 -1.21086 D190 -1.19030 -0.00015 -0.00080 0.00332 0.00251 -1.18779 D191 0.93340 -0.00049 -0.00089 0.00228 0.00140 0.93479 D192 2.95312 -0.00078 0.00015 0.00012 0.00028 2.95339 D193 3.03534 0.00073 -0.00157 0.00516 0.00359 3.03892 D194 -1.12415 0.00038 -0.00165 0.00412 0.00247 -1.12167 D195 0.89557 0.00009 -0.00061 0.00197 0.00135 0.89692 D196 -0.90714 -0.00038 0.01200 -0.02574 -0.01375 -0.92089 D197 -3.09550 0.00029 0.01005 -0.02038 -0.01034 -3.10583 D198 1.11717 0.00052 0.01137 -0.02474 -0.01337 1.10380 D199 -3.11500 -0.00087 0.01182 -0.02445 -0.01263 -3.12763 D200 0.97983 -0.00020 0.00987 -0.01908 -0.00922 0.97061 D201 -1.09069 0.00003 0.01119 -0.02344 -0.01225 -1.10294 D202 1.15089 -0.00041 0.01356 -0.02951 -0.01595 1.13494 D203 -1.03747 0.00027 0.01161 -0.02415 -0.01253 -1.05000 D204 -3.10798 0.00050 0.01293 -0.02850 -0.01557 -3.12355 D205 -1.41932 -0.00031 0.00857 -0.03616 -0.02759 -1.44691 D206 0.76395 -0.00003 0.01186 -0.04396 -0.03210 0.73185 D207 2.82616 -0.00072 0.00852 -0.03593 -0.02740 2.79875 D208 -0.95571 0.00030 -0.00534 0.01222 0.00688 -0.94884 D209 3.12914 -0.00156 -0.00643 0.01687 0.01044 3.13957 D210 1.07389 -0.00029 -0.00497 0.01188 0.00691 1.08080 D211 -3.01067 0.00073 -0.00408 0.00824 0.00416 -3.00651 D212 1.07418 -0.00113 -0.00516 0.01289 0.00772 1.08190 D213 -0.98107 0.00014 -0.00370 0.00790 0.00420 -0.97687 D214 1.16789 0.00055 -0.00628 0.01387 0.00760 1.17549 D215 -1.03044 -0.00131 -0.00736 0.01852 0.01116 -1.01928 D216 -3.08569 -0.00004 -0.00591 0.01354 0.00763 -3.07806 D217 1.26539 -0.00123 0.00691 -0.00808 -0.00117 1.26422 D218 -0.84980 -0.00046 0.00649 -0.00769 -0.00120 -0.85099 D219 -2.92344 -0.00053 0.00605 -0.00610 -0.00005 -2.92349 D220 -2.92378 -0.00050 0.00252 0.00327 0.00578 -2.91800 D221 1.24422 0.00028 0.00210 0.00366 0.00576 1.24998 D222 -0.82942 0.00020 0.00166 0.00524 0.00691 -0.82251 D223 -0.82512 -0.00065 0.00674 -0.00750 -0.00076 -0.82588 D224 -2.94030 0.00012 0.00632 -0.00711 -0.00079 -2.94109 D225 1.26924 0.00005 0.00588 -0.00552 0.00036 1.26960 D226 1.01686 0.00034 0.00566 -0.01080 -0.00515 1.01171 D227 -3.08207 -0.00091 0.01213 -0.02859 -0.01645 -3.09853 D228 -1.00871 0.00000 0.00628 -0.01325 -0.00697 -1.01568 D229 -3.11072 0.00068 0.00435 -0.00802 -0.00367 -3.11439 D230 -0.92646 -0.00056 0.01082 -0.02580 -0.01498 -0.94144 D231 1.14690 0.00035 0.00496 -0.01046 -0.00550 1.14140 D232 -1.06143 0.00024 0.00717 -0.01379 -0.00663 -1.06806 D233 1.12282 -0.00100 0.01364 -0.03157 -0.01794 1.10489 D234 -3.08700 -0.00009 0.00778 -0.01624 -0.00846 -3.09545 D235 1.52408 -0.00037 0.05968 -0.13706 -0.07737 1.44671 D236 -0.62578 0.00058 0.06183 -0.14118 -0.07935 -0.70513 D237 -2.71287 -0.00020 0.06127 -0.14003 -0.07877 -2.79164 D238 -0.98520 0.00099 0.00503 -0.01271 -0.00768 -0.99288 D239 1.11717 0.00033 0.00741 -0.01798 -0.01057 1.10660 D240 -3.07305 0.00038 0.00612 -0.01530 -0.00918 -3.08223 D241 3.07461 -0.00080 -0.00678 0.01880 0.01203 3.08663 D242 0.98861 0.00008 -0.00780 0.02318 0.01537 1.00398 D243 -1.11182 0.00010 -0.00732 0.02129 0.01396 -1.09785 D244 0.87751 -0.00055 -0.01342 0.03351 0.02009 0.89760 D245 -1.29808 0.00031 -0.01451 0.03535 0.02084 -1.27724 D246 2.91311 -0.00012 -0.01460 0.03596 0.02137 2.93447 D247 3.06918 -0.00001 -0.01535 0.03734 0.02199 3.09117 D248 0.89359 0.00085 -0.01644 0.03918 0.02274 0.91633 D249 -1.17841 0.00042 -0.01653 0.03979 0.02326 -1.15514 D250 -1.16898 -0.00093 -0.01463 0.03697 0.02234 -1.14664 D251 2.93861 -0.00007 -0.01572 0.03881 0.02309 2.96171 D252 0.86662 -0.00050 -0.01580 0.03942 0.02361 0.89023 D253 1.65220 -0.00215 0.02120 -0.04089 -0.01968 1.63251 D254 -0.52105 -0.00162 0.01847 -0.03411 -0.01565 -0.53671 D255 -2.55262 -0.00181 0.01976 -0.03741 -0.01765 -2.57027 D256 1.87348 -0.00115 -0.03576 0.08493 0.04917 1.92265 D257 -0.27383 -0.00121 -0.03876 0.09427 0.05550 -0.21833 D258 -2.35257 -0.00184 -0.03552 0.08562 0.05010 -2.30247 D259 -2.95935 0.00026 0.00707 -0.01471 -0.00764 -2.96699 D260 -0.85813 -0.00089 0.00782 -0.01676 -0.00894 -0.86707 D261 1.24689 0.00031 0.00743 -0.01564 -0.00821 1.23868 D262 0.98591 0.00052 -0.00448 0.01777 0.01328 0.99919 D263 -3.12988 0.00044 -0.00267 0.01405 0.01139 -3.11849 D264 -1.05674 0.00080 -0.00282 0.01431 0.01148 -1.04525 Item Value Threshold Converged? Maximum Force 0.007890 0.002500 NO RMS Force 0.001411 0.001667 YES Maximum Displacement 0.217031 0.010000 NO RMS Displacement 0.039928 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120037 0.536467 1.655338 2 6 0 -0.635872 -0.800809 1.466414 3 8 0 0.833816 0.699386 0.416862 4 6 0 -0.786482 1.767466 1.930624 5 8 0 -1.891642 -0.888095 2.161702 6 6 0 0.086253 -2.038733 2.013051 7 6 0 1.769022 1.727618 0.326174 8 6 0 -2.072319 1.444422 2.700096 9 8 0 -0.028630 2.800201 2.570556 10 6 0 -2.743962 0.217576 2.083108 11 8 0 1.459955 -2.117633 1.645956 12 8 0 2.812148 1.174331 -0.477458 13 6 0 1.188399 3.020347 -0.329711 14 8 0 -2.936721 2.566851 2.756839 15 8 0 -3.103519 0.578180 0.759545 16 6 0 1.841964 -3.280863 0.971041 17 6 0 3.961866 1.999846 -0.688022 18 6 0 2.230725 3.678812 -1.229359 19 8 0 0.020790 2.713789 -1.082765 20 6 0 -4.002614 -0.309369 0.087198 21 8 0 1.504198 -3.273183 -0.407360 22 6 0 3.355158 -3.462116 1.135525 23 6 0 3.624663 3.503290 -0.644603 24 6 0 5.109646 1.610675 0.238939 25 8 0 1.883073 5.046500 -1.375548 26 6 0 -3.704892 -0.263801 -1.423918 27 6 0 -5.454581 0.150037 0.316521 28 6 0 2.163456 -2.276920 -1.215960 29 6 0 4.071995 -2.345052 0.383974 30 8 0 3.702886 -3.477502 2.503556 31 8 0 4.520844 4.260245 -1.463949 32 8 0 5.659437 0.393514 -0.250040 33 8 0 -4.632655 -1.137053 -2.102429 34 6 0 -2.298614 -0.682323 -1.816608 35 6 0 -6.417116 -0.747154 -0.480009 36 8 0 -5.797316 0.225387 1.697711 37 6 0 3.702086 -2.402723 -1.096725 38 6 0 1.726883 -2.518248 -2.646368 39 8 0 5.490934 -2.417208 0.621007 40 6 0 -5.986453 -0.803967 -1.948787 41 8 0 -1.996068 -1.954671 -1.276393 42 8 0 -7.767966 -0.345712 -0.346866 43 8 0 4.363598 -1.437036 -1.883693 44 8 0 0.360215 -2.111948 -2.813326 45 8 0 -6.325281 0.459159 -2.501319 46 1 0 0.845600 0.458023 2.478901 47 1 0 -0.818226 -0.922114 0.398202 48 1 0 -1.081184 2.172454 0.961767 49 1 0 -0.460212 -2.921091 1.666214 50 1 0 0.031424 -2.009942 3.109751 51 1 0 2.153623 1.987391 1.326379 52 1 0 -1.824158 1.167510 3.737687 53 1 0 -0.088875 2.667552 3.529796 54 1 0 -3.634735 -0.066328 2.649705 55 1 0 0.945818 3.718703 0.482227 56 1 0 -3.642071 2.420188 2.106362 57 1 0 1.311656 -4.152780 1.373599 58 1 0 4.285331 1.786028 -1.713609 59 1 0 2.206101 3.164554 -2.203100 60 1 0 -0.306791 3.566815 -1.412919 61 1 0 -3.841797 -1.335195 0.438707 62 1 0 3.609331 -4.424441 0.656504 63 1 0 3.640018 3.896270 0.384357 64 1 0 4.742015 1.508137 1.269735 65 1 0 5.876867 2.403572 0.232491 66 1 0 2.634302 5.459615 -1.834716 67 1 0 -3.849123 0.767596 -1.775529 68 1 0 -5.538388 1.179612 -0.047466 69 1 0 1.865232 -1.269683 -0.903361 70 1 0 3.757144 -1.383710 0.799047 71 1 0 4.659843 -3.305150 2.524624 72 1 0 5.294198 4.508732 -0.937230 73 1 0 6.080559 -0.117111 0.457448 74 1 0 -2.250111 -0.691902 -2.917015 75 1 0 -1.603448 0.093444 -1.462051 76 1 0 -6.334799 -1.772904 -0.090508 77 1 0 -6.045498 -0.662667 2.003421 78 1 0 3.987502 -3.401185 -1.478777 79 1 0 1.842281 -3.586031 -2.881181 80 1 0 2.375016 -1.931089 -3.307111 81 1 0 5.860734 -3.074168 0.007857 82 1 0 -6.534274 -1.599100 -2.470978 83 1 0 -1.102722 -2.191839 -1.603608 84 1 0 -7.969027 0.247529 -1.088816 85 1 0 4.787890 -0.781277 -1.293448 86 1 0 0.060960 -2.420914 -3.680920 87 1 0 -6.080275 0.440025 -3.440731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1003452 0.0475281 0.0413773 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.8831845938 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32420176 A.U. after 11 cycles Convg = 0.5770D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012523693 RMS 0.001658565 Step number 55 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 4.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -106.87967 0.00007 0.00160 0.00174 0.00299 Eigenvalues --- 0.00317 0.00360 0.00457 0.00509 0.00544 Eigenvalues --- 0.00673 0.00715 0.00734 0.00859 0.00908 Eigenvalues --- 0.00979 0.01161 0.01210 0.01224 0.01304 Eigenvalues --- 0.01313 0.01325 0.01340 0.01343 0.01360 Eigenvalues --- 0.01410 0.01445 0.01527 0.01657 0.01736 Eigenvalues --- 0.01983 0.02351 0.02428 0.02659 0.02812 Eigenvalues --- 0.02893 0.02999 0.03060 0.03110 0.03282 Eigenvalues --- 0.03423 0.03554 0.04007 0.04142 0.04222 Eigenvalues --- 0.04356 0.04392 0.04464 0.04559 0.04640 Eigenvalues --- 0.04656 0.04678 0.04760 0.04826 0.04859 Eigenvalues --- 0.04901 0.04950 0.04985 0.05021 0.05089 Eigenvalues --- 0.05183 0.05237 0.05270 0.05405 0.05422 Eigenvalues --- 0.05517 0.05598 0.05712 0.05833 0.05922 Eigenvalues --- 0.05950 0.05973 0.06013 0.06086 0.06132 Eigenvalues --- 0.06200 0.06317 0.06406 0.06435 0.06562 Eigenvalues --- 0.06586 0.06670 0.06720 0.06846 0.06857 Eigenvalues --- 0.06957 0.06988 0.07054 0.07110 0.07171 Eigenvalues --- 0.07386 0.07422 0.07559 0.07915 0.08013 Eigenvalues --- 0.08217 0.08467 0.08733 0.08995 0.09077 Eigenvalues --- 0.09342 0.09709 0.10337 0.10551 0.10746 Eigenvalues --- 0.11079 0.11196 0.11249 0.11481 0.11595 Eigenvalues --- 0.11665 0.12024 0.12707 0.13459 0.13679 Eigenvalues --- 0.13743 0.13965 0.14213 0.14816 0.15369 Eigenvalues --- 0.15732 0.15873 0.15931 0.15984 0.16012 Eigenvalues --- 0.16020 0.16028 0.16056 0.16101 0.16144 Eigenvalues --- 0.16203 0.16380 0.16572 0.16631 0.16923 Eigenvalues --- 0.16989 0.17173 0.17333 0.17627 0.17877 Eigenvalues --- 0.18104 0.18558 0.18624 0.19034 0.19238 Eigenvalues --- 0.19512 0.19785 0.19909 0.20055 0.20664 Eigenvalues --- 0.20934 0.21489 0.21991 0.22334 0.23308 Eigenvalues --- 0.23449 0.23944 0.24627 0.25510 0.25520 Eigenvalues --- 0.26013 0.26185 0.26579 0.26730 0.26941 Eigenvalues --- 0.27000 0.27022 0.27221 0.27322 0.27558 Eigenvalues --- 0.27682 0.27740 0.28014 0.28351 0.28513 Eigenvalues --- 0.29827 0.30479 0.31875 0.32143 0.34003 Eigenvalues --- 0.34175 0.34205 0.34251 0.34262 0.34288 Eigenvalues --- 0.34300 0.34310 0.34323 0.34332 0.34380 Eigenvalues --- 0.34405 0.34411 0.34429 0.34454 0.34481 Eigenvalues --- 0.34517 0.34520 0.34569 0.34596 0.34608 Eigenvalues --- 0.34630 0.34708 0.34736 0.34784 0.34813 Eigenvalues --- 0.34913 0.35513 0.36309 0.37106 0.37571 Eigenvalues --- 0.37863 0.37999 0.38088 0.38540 0.38816 Eigenvalues --- 0.38950 0.39261 0.39556 0.40643 0.40836 Eigenvalues --- 0.41144 0.41180 0.41338 0.41406 0.41480 Eigenvalues --- 0.41530 0.41681 0.41833 0.42152 0.42244 Eigenvalues --- 0.42652 0.44398 0.45121 0.47113 0.49445 Eigenvalues --- 0.50630 0.51079 0.51148 0.51177 0.51258 Eigenvalues --- 0.51329 0.51358 0.51381 0.51414 0.51458 Eigenvalues --- 0.51539 0.51767 0.52737 0.54010 0.57170 Eigenvalues --- 0.81810 0.89510 3.17665 7.90631 16.83032 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 106.879674 Eigenvector: 1 R1 -0.02982 R2 0.03441 R3 -0.01239 R4 -0.01692 R5 -0.00289 R6 -0.03369 R7 -0.01367 R8 0.01595 R9 0.02601 R10 0.01174 R11 -0.01841 R12 -0.06527 R13 0.01773 R14 -0.00640 R15 -0.00371 R16 -0.03555 R17 -0.00741 R18 0.01556 R19 0.06655 R20 0.03062 R21 -0.00945 R22 -0.00280 R23 -0.03316 R24 0.02091 R25 -0.10084 R26 -0.03419 R27 -0.04152 R28 0.00957 R29 -0.01286 R30 0.00266 R31 -0.02569 R32 0.07798 R33 -0.01329 R34 0.01062 R35 0.01763 R36 0.01898 R37 -0.01779 R38 -0.04149 R39 -0.00521 R40 0.01167 R41 0.00437 R42 -0.03792 R43 -0.07453 R44 -0.00781 R45 0.04108 R46 -0.03314 R47 -0.00349 R48 0.00654 R49 0.00693 R50 0.01277 R51 -0.01695 R52 -0.00392 R53 0.02543 R54 0.00068 R55 0.01921 R56 0.01376 R57 -0.00213 R58 -0.01500 R59 0.02347 R60 -0.00699 R61 -0.02423 R62 0.02334 R63 0.01704 R64 -0.02655 R65 -0.04434 R66 0.01190 R67 -0.00523 R68 0.00289 R69 -0.01607 R70 0.01808 R71 0.06084 R72 -0.01192 R73 0.00556 R74 -0.03223 R75 0.15168 R76 0.03730 R77 0.00728 R78 0.06290 R79 -0.01703 R80 0.07933 R81 -0.01284 R82 -0.00650 R83 0.04112 R84 -0.02415 R85 0.01626 R86 0.02880 R87 -0.11081 R88 -0.00405 R89 0.00703 R90 0.01380 A1 -0.10913 A2 -0.00216 A3 0.01165 A4 0.08953 A5 -0.01151 A6 0.01869 A7 0.03965 A8 0.02209 A9 -0.01940 A10 0.02945 A11 -0.00823 A12 -0.06729 A13 0.23510 A14 0.00390 A15 0.01804 A16 -0.02043 A17 0.01408 A18 -0.02130 A19 0.00255 A20 -0.04625 A21 -0.08372 A22 -0.03589 A23 0.09997 A24 0.03750 A25 -0.00661 A26 -0.00603 A27 -0.07538 A28 0.02305 A29 0.02388 A30 0.01639 A31 -0.01116 A32 0.02000 A33 -0.02331 A34 -0.00166 A35 0.02711 A36 0.02704 A37 -0.00911 A38 -0.01948 A39 0.00436 A40 0.04335 A41 -0.17039 A42 0.00607 A43 0.13293 A44 -0.01382 A45 -0.00154 A46 0.12062 A47 0.01388 A48 -0.00391 A49 0.01282 A50 -0.00483 A51 -0.04128 A52 0.03159 A53 0.00714 A54 0.02660 A55 -0.23205 A56 -0.04030 A57 0.00608 A58 0.03443 A59 -0.00738 A60 0.00972 A61 -0.00217 A62 -0.01757 A63 0.14248 A64 -0.05315 A65 -0.14332 A66 0.05273 A67 0.02302 A68 0.00891 A69 0.00427 A70 -0.01094 A71 -0.00446 A72 -0.00466 A73 0.00670 A74 0.00350 A75 0.07227 A76 -0.07156 A77 -0.00326 A78 0.03238 A79 -0.04657 A80 0.01966 A81 0.00096 A82 -0.01838 A83 0.01443 A84 -0.00006 A85 -0.00458 A86 -0.00025 A87 0.00842 A88 0.02187 A89 0.01471 A90 -0.02052 A91 -0.02896 A92 0.00677 A93 0.00592 A94 0.14116 A95 -0.00746 A96 -0.06212 A97 -0.06040 A98 -0.01643 A99 0.00296 A100 -0.01897 A101 -0.01697 A102 -0.08354 A103 0.03045 A104 0.06314 A105 -0.00707 A106 0.01607 A107 -0.00199 A108 -0.05469 A109 0.01375 A110 0.04412 A111 -0.01072 A112 0.00986 A113 -0.02809 A114 0.06092 A115 -0.01598 A116 -0.03544 A117 0.01847 A118 -0.00004 A119 0.04715 A120 0.01317 A121 -0.01165 A122 -0.06733 A123 -0.01851 A124 0.03702 A125 0.00598 A126 -0.01279 A127 -0.15733 A128 -0.01425 A129 -0.01517 A130 0.04490 A131 -0.01298 A132 -0.00302 A133 -0.00818 A134 -0.00333 A135 0.02817 A136 -0.09169 A137 0.00432 A138 0.07696 A139 -0.05990 A140 0.04175 A141 0.01875 A142 0.01143 A143 0.04349 A144 -0.00191 A145 -0.06559 A146 0.00535 A147 0.00882 A148 0.09573 A149 -0.00103 A150 -0.01287 A151 -0.02225 A152 -0.06247 A153 0.00317 A154 -0.07490 A155 -0.03309 A156 0.01292 A157 0.01486 A158 0.04279 A159 -0.01177 A160 -0.02871 A161 0.00062 A162 0.23860 A163 -0.03061 A164 -0.05275 A165 -0.04695 D1 -0.05481 D2 -0.14067 D3 -0.05399 D4 -0.02011 D5 -0.10597 D6 -0.01929 D7 0.01235 D8 -0.07351 D9 0.01317 D10 0.01580 D11 0.03686 D12 -0.03234 D13 -0.01178 D14 0.02541 D15 0.02648 D16 -0.08959 D17 -0.05240 D18 -0.05134 D19 -0.04005 D20 -0.00286 D21 -0.00180 D22 0.01451 D23 0.08400 D24 0.01927 D25 0.06109 D26 0.09590 D27 0.06987 D28 -0.02061 D29 0.01421 D30 -0.01183 D31 -0.00018 D32 0.03463 D33 0.00860 D34 -0.09308 D35 -0.10868 D36 -0.04957 D37 0.05212 D38 0.03549 D39 0.04328 D40 0.01233 D41 -0.00431 D42 0.00349 D43 0.01432 D44 -0.00231 D45 0.00549 D46 -0.02090 D47 0.00954 D48 -0.00713 D49 0.00097 D50 0.08819 D51 -0.00871 D52 0.19217 D53 0.11322 D54 0.12333 D55 -0.02217 D56 -0.01307 D57 -0.04141 D58 0.08623 D59 0.04014 D60 0.05327 D61 0.01689 D62 -0.02919 D63 -0.01607 D64 0.02619 D65 -0.01990 D66 -0.00677 D67 -0.01164 D68 0.08530 D69 0.01380 D70 -0.01185 D71 0.08509 D72 0.01359 D73 -0.02647 D74 0.07046 D75 -0.00103 D76 0.00336 D77 0.01511 D78 0.02324 D79 -0.04897 D80 -0.00652 D81 0.05532 D82 0.00969 D83 -0.02241 D84 -0.00010 D85 -0.00605 D86 -0.09626 D87 -0.02892 D88 0.00099 D89 -0.00187 D90 -0.00610 D91 0.01517 D92 0.01232 D93 0.00808 D94 0.01162 D95 0.00877 D96 0.00453 D97 0.00747 D98 -0.01657 D99 0.00099 D100 0.09447 D101 0.05399 D102 0.07887 D103 -0.04071 D104 -0.01524 D105 -0.01446 D106 0.03415 D107 0.02557 D108 0.04374 D109 -0.01694 D110 -0.02552 D111 -0.00734 D112 -0.01062 D113 -0.01920 D114 -0.00102 D115 0.02199 D116 0.03575 D117 0.03218 D118 -0.03733 D119 -0.02357 D120 -0.02714 D121 -0.01955 D122 -0.00579 D123 -0.00936 D124 -0.00753 D125 -0.01761 D126 0.02090 D127 -0.02997 D128 -0.04004 D129 -0.00153 D130 -0.03191 D131 -0.04199 D132 -0.00348 D133 -0.01815 D134 -0.00480 D135 -0.01052 D136 -0.00959 D137 0.00376 D138 -0.00196 D139 -0.00720 D140 0.00615 D141 0.00043 D142 0.00497 D143 -0.00625 D144 -0.00193 D145 0.02279 D146 0.01014 D147 0.02201 D148 -0.00287 D149 -0.01552 D150 -0.00365 D151 0.01234 D152 -0.00032 D153 0.01156 D154 0.03576 D155 0.05121 D156 0.04171 D157 -0.02940 D158 -0.01394 D159 -0.02345 D160 -0.00470 D161 0.01075 D162 0.00125 D163 0.00090 D164 -0.02061 D165 0.00686 D166 0.00398 D167 0.04733 D168 0.00238 D169 0.00141 D170 0.04477 D171 -0.00018 D172 -0.00603 D173 0.03732 D174 -0.00762 D175 0.01287 D176 -0.00362 D177 -0.00124 D178 0.01015 D179 -0.00693 D180 -0.00160 D181 -0.07559 D182 -0.02903 D183 -0.07571 D184 0.02584 D185 -0.04726 D186 0.00307 D187 -0.03091 D188 -0.01543 D189 -0.00297 D190 -0.00067 D191 0.01480 D192 0.02726 D193 -0.03386 D194 -0.01838 D195 -0.00593 D196 0.02138 D197 -0.03331 D198 -0.03244 D199 0.06182 D200 0.00713 D201 0.00799 D202 0.03056 D203 -0.02413 D204 -0.02327 D205 0.01085 D206 -0.00011 D207 0.01611 D208 0.01520 D209 0.06072 D210 0.02639 D211 -0.02055 D212 0.02498 D213 -0.00936 D214 -0.01041 D215 0.03512 D216 0.00078 D217 0.04209 D218 0.01063 D219 0.01480 D220 0.02498 D221 -0.00648 D222 -0.00230 D223 0.02563 D224 -0.00583 D225 -0.00165 D226 0.01027 D227 0.02942 D228 0.00376 D229 0.01488 D230 0.03403 D231 0.00837 D232 0.00732 D233 0.02647 D234 0.00081 D235 -0.01264 D236 -0.03557 D237 0.00074 D238 -0.03098 D239 0.01014 D240 -0.00807 D241 0.03602 D242 -0.00830 D243 0.00373 D244 0.00874 D245 -0.01661 D246 -0.00084 D247 -0.03305 D248 -0.05841 D249 -0.04264 D250 0.02260 D251 -0.00275 D252 0.01302 D253 0.08562 D254 0.05883 D255 0.06362 D256 0.02813 D257 0.02855 D258 0.05607 D259 -0.01227 D260 0.03391 D261 -0.01702 D262 -0.01284 D263 -0.01571 D264 -0.02033 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.89660 -0.89660 Cosine: 0.990 > 0.970 Length: 1.164 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.11994319 RMS(Int)= 0.02231080 Iteration 2 RMS(Cart)= 0.01644553 RMS(Int)= 0.00703061 Iteration 3 RMS(Cart)= 0.00714408 RMS(Int)= 0.00033856 Iteration 4 RMS(Cart)= 0.00033681 RMS(Int)= 0.00005595 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00005595 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92474 -0.00075 0.00006 0.00269 0.00273 2.92747 R2 2.71874 -0.00207 0.00059 0.00221 0.00279 2.72153 R3 2.93542 0.00100 -0.00053 -0.00270 -0.00316 2.93226 R4 2.07943 0.00048 -0.00013 0.00001 -0.00012 2.07931 R5 2.71753 -0.00100 0.00059 0.00289 0.00343 2.72096 R6 2.89858 -0.00118 0.00044 0.00167 0.00211 2.90069 R7 2.06062 -0.00017 0.00027 0.00142 0.00170 2.06231 R8 2.63215 0.00042 -0.00107 -0.00388 -0.00496 2.62719 R9 2.89678 0.00046 0.00112 0.00565 0.00682 2.90361 R10 2.70594 -0.00003 0.00005 -0.00028 -0.00023 2.70571 R11 2.06106 0.00045 0.00026 0.00131 0.00158 2.06263 R12 2.64233 0.00144 -0.00057 -0.00093 -0.00157 2.64076 R13 2.69115 -0.00166 0.00031 0.00023 0.00054 2.69169 R14 2.06791 0.00063 -0.00015 0.00018 0.00003 2.06795 R15 2.07576 -0.00021 0.00001 -0.00025 -0.00024 2.07553 R16 2.69911 -0.00033 0.00024 0.00195 0.00220 2.70131 R17 2.95091 -0.00049 0.00085 0.00068 0.00154 2.95245 R18 2.08368 -0.00075 -0.00020 -0.00095 -0.00115 2.08253 R19 2.88883 -0.00012 0.00006 0.00324 0.00334 2.89217 R20 2.67932 -0.00174 -0.00064 -0.00462 -0.00526 2.67406 R21 2.08287 -0.00045 -0.00107 -0.00569 -0.00677 2.07610 R22 1.83349 0.00020 -0.00009 0.00011 0.00002 1.83351 R23 2.67991 0.00140 0.00155 0.00756 0.00911 2.68901 R24 2.06587 -0.00050 -0.00033 -0.00131 -0.00165 2.06422 R25 2.64193 0.00117 0.00167 0.00906 0.01073 2.65266 R26 2.70413 -0.00071 -0.00027 0.00152 0.00126 2.70539 R27 2.88416 0.00215 -0.00055 -0.00055 -0.00111 2.88306 R28 2.68872 0.00047 -0.00044 -0.00075 -0.00118 2.68753 R29 2.07508 -0.00017 0.00055 0.00127 0.00183 2.07691 R30 1.83425 0.00053 0.00011 0.00091 0.00102 1.83527 R31 2.70447 0.00134 0.00030 0.00396 0.00425 2.70872 R32 2.68190 -0.00200 -0.00060 -0.00193 -0.00257 2.67933 R33 2.89669 0.00141 -0.00098 -0.00096 -0.00193 2.89476 R34 2.07312 -0.00004 -0.00017 -0.00124 -0.00141 2.07171 R35 2.91284 0.00005 -0.00004 -0.00141 -0.00145 2.91139 R36 2.88337 0.00150 0.00006 0.00004 0.00010 2.88347 R37 2.07197 -0.00014 0.00015 0.00047 0.00062 2.07259 R38 2.87575 0.00128 0.00009 0.00080 0.00089 2.87663 R39 2.68102 0.00033 0.00001 0.00009 0.00010 2.68111 R40 2.08148 -0.00016 -0.00015 -0.00040 -0.00056 2.08092 R41 1.83602 -0.00008 0.00012 0.00064 0.00076 1.83677 R42 2.91176 0.00087 0.00112 0.00430 0.00540 2.91716 R43 2.91033 0.00056 0.00145 0.00621 0.00758 2.91792 R44 2.07159 -0.00006 -0.00007 -0.00103 -0.00110 2.07050 R45 2.72605 -0.00232 -0.00013 -0.00085 -0.00096 2.72510 R46 2.88238 0.00389 0.00026 0.00006 0.00031 2.88269 R47 2.66757 0.00014 -0.00020 0.00011 -0.00009 2.66748 R48 2.08739 0.00003 0.00018 -0.00018 -0.00001 2.08738 R49 2.70399 0.00011 -0.00019 -0.00088 -0.00107 2.70292 R50 2.08164 -0.00021 -0.00012 -0.00095 -0.00107 2.08057 R51 2.68770 0.00179 0.00061 0.00404 0.00464 2.69234 R52 2.07716 -0.00020 0.00004 -0.00054 -0.00050 2.07666 R53 2.08501 -0.00061 -0.00011 -0.00113 -0.00124 2.08377 R54 1.83784 0.00005 0.00000 0.00041 0.00041 1.83826 R55 2.72782 -0.00019 -0.00000 -0.00160 -0.00165 2.72617 R56 2.87026 0.00016 0.00008 0.00164 0.00171 2.87197 R57 2.07716 0.00008 -0.00008 -0.00060 -0.00068 2.07648 R58 2.90667 -0.00015 0.00037 0.00178 0.00219 2.90886 R59 2.69300 -0.00083 -0.00106 -0.00481 -0.00588 2.68712 R60 2.06969 0.00025 0.00010 0.00020 0.00030 2.06999 R61 2.92598 -0.00080 0.00101 0.00301 0.00402 2.92999 R62 2.86273 -0.00026 0.00021 0.00261 0.00282 2.86556 R63 2.07111 -0.00036 -0.00040 -0.00131 -0.00170 2.06941 R64 2.88617 0.00265 -0.00136 -0.00651 -0.00783 2.87833 R65 2.72198 0.00059 -0.00064 -0.00088 -0.00152 2.72046 R66 2.06629 -0.00010 -0.00019 -0.00045 -0.00063 2.06566 R67 1.83791 0.00021 0.00018 0.00089 0.00107 1.83898 R68 1.82948 0.00004 -0.00005 0.00002 -0.00003 1.82945 R69 1.83081 0.00141 -0.00113 -0.00033 -0.00147 1.82935 R70 2.65055 -0.00157 0.00048 -0.00042 0.00014 2.65069 R71 2.67397 -0.00008 -0.00144 -0.00606 -0.00750 2.66647 R72 2.08156 -0.00003 0.00048 0.00208 0.00256 2.08412 R73 2.07937 -0.00057 0.00006 -0.00070 -0.00064 2.07873 R74 2.89443 0.00207 -0.00104 -0.00124 -0.00226 2.89217 R75 2.67493 -0.00211 -0.00041 0.00308 0.00267 2.67760 R76 2.07926 -0.00028 -0.00052 0.00033 -0.00019 2.07907 R77 1.83575 -0.00021 -0.00012 -0.00053 -0.00065 1.83510 R78 2.66543 -0.00006 -0.00111 -0.00349 -0.00460 2.66083 R79 2.09099 -0.00009 0.00087 0.00132 0.00219 2.09319 R80 2.71275 -0.00111 -0.00133 -0.00819 -0.00952 2.70323 R81 2.07751 0.00012 0.00029 0.00104 0.00133 2.07884 R82 2.07131 0.00024 0.00006 0.00069 0.00075 2.07206 R83 1.83634 0.00024 -0.00017 0.00073 0.00057 1.83691 R84 2.68287 0.00148 -0.00029 -0.00155 -0.00185 2.68102 R85 2.07442 -0.00006 -0.00018 0.00032 0.00014 2.07456 R86 1.85288 -0.00107 -0.00000 -0.00026 -0.00026 1.85262 R87 1.83493 0.00071 0.00122 0.00577 0.00698 1.84191 R88 1.85003 0.00043 -0.00034 0.00057 0.00023 1.85026 R89 1.82995 0.00032 -0.00015 -0.00009 -0.00024 1.82971 R90 1.83497 -0.00020 -0.00008 -0.00014 -0.00022 1.83475 A1 1.80809 0.00027 -0.00007 0.00349 0.00352 1.81161 A2 2.00571 0.00062 -0.00001 0.00070 0.00055 2.00626 A3 1.93029 -0.00160 0.00068 -0.00228 -0.00159 1.92870 A4 1.93088 0.00254 -0.00072 -0.00054 -0.00127 1.92961 A5 1.90203 -0.00235 -0.00009 0.00050 0.00038 1.90241 A6 1.88458 0.00035 0.00018 -0.00170 -0.00144 1.88314 A7 2.00416 -0.00065 0.00014 0.00215 0.00208 2.00623 A8 2.00854 -0.00905 -0.00132 -0.01626 -0.01744 1.99110 A9 1.87274 0.00402 -0.00039 0.00379 0.00343 1.87617 A10 1.76177 0.00578 0.00011 0.00543 0.00556 1.76733 A11 1.89743 -0.00140 0.00031 -0.00169 -0.00133 1.89609 A12 1.91566 0.00144 0.00133 0.00725 0.00854 1.92420 A13 2.06321 -0.00466 -0.00050 0.00252 0.00202 2.06523 A14 1.99487 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-0.00835 1.39596 D122 -0.63641 -0.00004 0.00257 -0.01017 -0.00761 -0.64402 D123 -2.78435 0.00006 0.00223 -0.01097 -0.00876 -2.79311 D124 1.29334 -0.00042 0.00617 0.02985 0.03602 1.32936 D125 -0.83530 0.00025 0.00672 0.02764 0.03437 -0.80093 D126 -2.90064 -0.00002 0.00564 0.02304 0.02869 -2.87195 D127 -2.75151 -0.00075 0.00699 0.03205 0.03903 -2.71248 D128 1.40303 -0.00008 0.00755 0.02984 0.03738 1.44041 D129 -0.66231 -0.00035 0.00646 0.02524 0.03170 -0.63061 D130 -0.70879 -0.00005 0.00663 0.02863 0.03526 -0.67353 D131 -2.83743 0.00062 0.00718 0.02642 0.03361 -2.80382 D132 1.38042 0.00035 0.00610 0.02183 0.02793 1.40834 D133 1.15559 0.00009 0.00287 0.00967 0.01253 1.16812 D134 -3.03894 0.00016 0.00235 0.00641 0.00875 -3.03019 D135 -0.96626 0.00021 0.00260 0.00661 0.00920 -0.95706 D136 -3.02507 0.00011 0.00197 0.00762 0.00958 -3.01549 D137 -0.93641 0.00018 0.00145 0.00436 0.00580 -0.93061 D138 1.13627 0.00023 0.00169 0.00456 0.00625 1.14252 D139 -0.89459 -0.00003 0.00258 0.00889 0.01147 -0.88312 D140 1.19406 0.00005 0.00207 0.00563 0.00770 1.20176 D141 -3.01644 0.00010 0.00231 0.00583 0.00815 -3.00829 D142 2.99356 -0.00034 -0.00068 -0.00117 -0.00187 2.99169 D143 0.86659 0.00038 -0.00002 0.00075 0.00075 0.86734 D144 -1.23507 0.00015 -0.00090 -0.00215 -0.00305 -1.23812 D145 -3.11955 -0.00105 0.00312 0.02762 0.03087 -3.08868 D146 1.05161 -0.00121 0.00400 0.03811 0.04218 1.09379 D147 -1.04537 -0.00121 0.00398 0.03498 0.03901 -1.00636 D148 -1.03653 0.00057 0.00425 0.03113 0.03545 -1.00109 D149 3.13462 0.00041 0.00513 0.04162 0.04676 -3.10181 D150 1.03764 0.00041 0.00511 0.03849 0.04358 1.08123 D151 1.08377 -0.00034 0.00459 0.03628 0.04095 1.12472 D152 -1.02826 -0.00050 0.00547 0.04677 0.05226 -0.97600 D153 -3.12524 -0.00050 0.00545 0.04364 0.04909 -3.07615 D154 3.07719 -0.00171 -0.00033 -0.04117 -0.04148 3.03571 D155 -1.00207 -0.00197 -0.00084 -0.04497 -0.04578 -1.04784 D156 1.00487 -0.00131 -0.00049 -0.04153 -0.04198 0.96290 D157 1.00504 0.00058 0.00048 -0.02839 -0.02794 0.97710 D158 -3.07421 0.00032 -0.00002 -0.03219 -0.03224 -3.10645 D159 -1.06728 0.00098 0.00032 -0.02875 -0.02844 -1.09572 D160 -1.07840 -0.00055 -0.00026 -0.04052 -0.04074 -1.11914 D161 1.12553 -0.00082 -0.00077 -0.04432 -0.04504 1.08049 D162 3.13247 -0.00015 -0.00043 -0.04089 -0.04123 3.09123 D163 0.98022 -0.00089 -0.00454 -0.01176 -0.01638 0.96385 D164 3.07522 0.00009 -0.00335 -0.00647 -0.00983 3.06538 D165 -1.12695 -0.00075 -0.00347 -0.00493 -0.00845 -1.13540 D166 -1.04417 -0.00074 -0.00080 -0.00903 -0.00986 -1.05403 D167 3.05000 -0.00074 -0.00267 -0.01017 -0.01286 3.03714 D168 1.04208 -0.00022 -0.00027 -0.00911 -0.00940 1.03268 D169 3.10610 -0.00058 -0.00246 -0.01284 -0.01531 3.09080 D170 0.91709 -0.00057 -0.00433 -0.01398 -0.01831 0.89878 D171 -1.09084 -0.00005 -0.00192 -0.01292 -0.01485 -1.10568 D172 0.97157 -0.00055 -0.00189 -0.01151 -0.01342 0.95815 D173 -1.21744 -0.00054 -0.00376 -0.01265 -0.01642 -1.23386 D174 3.05782 -0.00002 -0.00135 -0.01159 -0.01296 3.04486 D175 -2.83152 0.00024 0.01406 0.01687 0.03096 -2.80056 D176 -0.71330 -0.00026 0.01596 0.02033 0.03627 -0.67703 D177 1.39801 -0.00010 0.01513 0.01829 0.03341 1.43141 D178 -1.54034 0.00015 -0.00505 -0.01763 -0.02269 -1.56304 D179 2.69613 -0.00033 -0.00400 -0.01383 -0.01782 2.67830 D180 0.62818 0.00015 -0.00423 -0.01404 -0.01827 0.60991 D181 -2.68118 0.00216 -0.02403 -0.05180 -0.07583 -2.75700 D182 -0.57261 0.00116 -0.02423 -0.04780 -0.07203 -0.64465 D183 1.51820 0.00069 -0.02342 -0.04793 -0.07135 1.44685 D184 1.05582 -0.00067 -0.00429 -0.01950 -0.02381 1.03201 D185 -3.03925 0.00174 -0.00471 -0.02659 -0.03132 -3.07057 D186 -1.00711 0.00021 -0.00512 -0.02595 -0.03103 -1.03814 D187 0.93114 0.00077 0.00206 0.01001 0.01203 0.94317 D188 3.05372 0.00048 0.00148 0.00333 0.00482 3.05854 D189 -1.21086 0.00016 0.00089 0.00437 0.00525 -1.20561 D190 -1.18779 -0.00017 0.00131 0.00837 0.00968 -1.17812 D191 0.93479 -0.00047 0.00073 0.00169 0.00246 0.93725 D192 2.95339 -0.00079 0.00014 0.00273 0.00289 2.95628 D193 3.03892 0.00066 0.00188 0.01004 0.01190 3.05082 D194 -1.12167 0.00037 0.00129 0.00336 0.00468 -1.11700 D195 0.89692 0.00005 0.00071 0.00440 0.00511 0.90203 D196 -0.92089 -0.00031 -0.00719 0.00564 -0.00140 -0.92228 D197 -3.10583 -0.00010 -0.00540 0.01548 0.01017 -3.09566 D198 1.10380 0.00038 -0.00699 0.00261 -0.00429 1.09951 D199 -3.12763 -0.00055 -0.00660 0.01140 0.00489 -3.12275 D200 0.97061 -0.00034 -0.00482 0.02124 0.01645 0.98706 D201 -1.10294 0.00014 -0.00640 0.00837 0.00199 -1.10095 D202 1.13494 -0.00021 -0.00834 0.00562 -0.00266 1.13228 D203 -1.05000 0.00001 -0.00655 0.01546 0.00890 -1.04110 D204 -3.12355 0.00049 -0.00814 0.00258 -0.00556 -3.12911 D205 -1.44691 -0.00019 -0.01442 -0.08735 -0.10171 -1.54862 D206 0.73185 0.00004 -0.01678 -0.09128 -0.10814 0.62372 D207 2.79875 -0.00079 -0.01432 -0.08804 -0.10234 2.69641 D208 -0.94884 0.00047 0.00359 -0.00859 -0.00494 -0.95377 D209 3.13957 -0.00144 0.00545 -0.00129 0.00413 -3.13948 D210 1.08080 -0.00011 0.00361 -0.00873 -0.00511 1.07569 D211 -3.00651 0.00079 0.00217 -0.01698 -0.01476 -3.02127 D212 1.08190 -0.00112 0.00404 -0.00968 -0.00569 1.07621 D213 -0.97687 0.00021 0.00219 -0.01712 -0.01493 -0.99181 D214 1.17549 0.00058 0.00397 -0.01220 -0.00821 1.16728 D215 -1.01928 -0.00133 0.00583 -0.00490 0.00085 -1.01843 D216 -3.07806 -0.00000 0.00399 -0.01234 -0.00839 -3.08645 D217 1.26422 -0.00134 -0.00061 0.03561 0.03501 1.29923 D218 -0.85099 -0.00056 -0.00063 0.03282 0.03221 -0.81878 D219 -2.92349 -0.00070 -0.00003 0.03723 0.03722 -2.88627 D220 -2.91800 -0.00051 0.00302 0.04408 0.04710 -2.87090 D221 1.24998 0.00028 0.00301 0.04129 0.04430 1.29428 D222 -0.82251 0.00014 0.00361 0.04570 0.04930 -0.77321 D223 -0.82588 -0.00054 -0.00040 0.03506 0.03466 -0.79122 D224 -2.94109 0.00025 -0.00041 0.03227 0.03185 -2.90923 D225 1.26960 0.00011 0.00019 0.03668 0.03686 1.30647 D226 1.01171 0.00049 -0.00269 0.01500 0.01227 1.02398 D227 -3.09853 -0.00078 -0.00860 0.00060 -0.00804 -3.10657 D228 -1.01568 -0.00001 -0.00364 0.01416 0.01049 -1.00519 D229 -3.11439 0.00100 -0.00192 0.01463 0.01269 -3.10170 D230 -0.94144 -0.00027 -0.00783 0.00024 -0.00762 -0.94906 D231 1.14140 0.00050 -0.00287 0.01380 0.01091 1.15231 D232 -1.06806 0.00034 -0.00347 0.01496 0.01148 -1.05658 D233 1.10489 -0.00094 -0.00938 0.00056 -0.00883 1.09606 D234 -3.09545 -0.00016 -0.00442 0.01412 0.00970 -3.08575 D235 1.44671 -0.00040 -0.04044 -0.07929 -0.11974 1.32697 D236 -0.70513 0.00056 -0.04147 -0.07691 -0.11837 -0.82350 D237 -2.79164 -0.00000 -0.04117 -0.07859 -0.11976 -2.91141 D238 -0.99288 0.00099 -0.00402 -0.00852 -0.01245 -1.00533 D239 1.10660 0.00066 -0.00552 -0.00603 -0.01149 1.09511 D240 -3.08223 0.00047 -0.00480 -0.00838 -0.01309 -3.09532 D241 3.08663 -0.00079 0.00629 0.02008 0.02637 3.11300 D242 1.00398 -0.00013 0.00804 0.03141 0.03946 1.04344 D243 -1.09785 0.00021 0.00730 0.02708 0.03437 -1.06348 D244 0.89760 -0.00071 0.01050 0.01885 0.02937 0.92697 D245 -1.27724 0.00026 0.01089 0.01254 0.02344 -1.25380 D246 2.93447 -0.00021 0.01117 0.01674 0.02789 2.96236 D247 3.09117 -0.00038 0.01149 0.01020 0.02174 3.11291 D248 0.91633 0.00058 0.01189 0.00389 0.01581 0.93214 D249 -1.15514 0.00012 0.01216 0.00809 0.02026 -1.13488 D250 -1.14664 -0.00115 0.01168 0.02339 0.03512 -1.11152 D251 2.96171 -0.00018 0.01207 0.01708 0.02919 2.99090 D252 0.89023 -0.00065 0.01234 0.02128 0.03364 0.92387 D253 1.63251 -0.00211 -0.01029 0.09744 0.08711 1.71963 D254 -0.53671 -0.00177 -0.00818 0.10427 0.09609 -0.44062 D255 -2.57027 -0.00193 -0.00922 0.10015 0.09096 -2.47931 D256 1.92265 -0.00124 0.02570 -0.00240 0.02332 1.94598 D257 -0.21833 -0.00128 0.02901 0.01169 0.04075 -0.17758 D258 -2.30247 -0.00181 0.02619 0.00195 0.02807 -2.27440 D259 -2.96699 0.00022 -0.00399 -0.02108 -0.02508 -2.99206 D260 -0.86707 -0.00085 -0.00467 -0.02377 -0.02845 -0.89552 D261 1.23868 0.00031 -0.00429 -0.02258 -0.02688 1.21180 D262 0.99919 0.00056 0.00694 0.03995 0.04696 1.04615 D263 -3.11849 0.00032 0.00595 0.04506 0.05094 -3.06755 D264 -1.04525 0.00082 0.00600 0.04264 0.04865 -0.99660 Item Value Threshold Converged? Maximum Force 0.012524 0.002500 NO RMS Force 0.001659 0.001667 YES Maximum Displacement 0.710992 0.010000 NO RMS Displacement 0.124779 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109246 0.386624 1.693021 2 6 0 -0.647705 -0.936410 1.416481 3 8 0 0.817841 0.640047 0.465108 4 6 0 -0.794524 1.593484 2.059640 5 8 0 -1.910802 -1.066783 2.095311 6 6 0 0.086690 -2.192274 1.905997 7 6 0 1.722422 1.695212 0.431131 8 6 0 -2.071700 1.219475 2.827648 9 8 0 -0.027796 2.583241 2.754307 10 6 0 -2.761188 0.041384 2.135520 11 8 0 1.457820 -2.243462 1.523583 12 8 0 2.807381 1.188343 -0.349471 13 6 0 1.114186 2.978270 -0.220639 14 8 0 -2.946069 2.317972 3.004146 15 8 0 -3.150514 0.522211 0.854092 16 6 0 1.843208 -3.336996 0.732310 17 6 0 3.929317 2.058556 -0.532663 18 6 0 2.151978 3.675142 -1.095258 19 8 0 -0.032023 2.649558 -0.995720 20 6 0 -3.994016 -0.326757 0.065189 21 8 0 1.529484 -3.174150 -0.640765 22 6 0 3.349033 -3.556296 0.908188 23 6 0 3.536888 3.547317 -0.476447 24 6 0 5.078809 1.695153 0.402683 25 8 0 1.755591 5.029035 -1.246249 26 6 0 -3.697207 -0.023606 -1.419061 27 6 0 -5.478763 -0.028209 0.366229 28 6 0 2.237942 -2.127785 -1.335563 29 6 0 4.100404 -2.383541 0.286012 30 8 0 3.671237 -3.715356 2.273256 31 8 0 4.426039 4.345020 -1.263157 32 8 0 5.706984 0.532104 -0.128882 33 8 0 -4.577613 -0.807391 -2.250769 34 6 0 -2.275143 -0.329043 -1.859727 35 6 0 -6.373021 -0.834729 -0.592563 36 8 0 -5.812822 -0.242664 1.731657 37 6 0 3.772602 -2.301649 -1.199189 38 6 0 1.828744 -2.209660 -2.793399 39 8 0 5.509380 -2.494764 0.559652 40 6 0 -5.945789 -0.581000 -2.040126 41 8 0 -1.951967 -1.664940 -1.540425 42 8 0 -7.750905 -0.560519 -0.408377 43 8 0 4.454191 -1.273779 -1.878541 44 8 0 0.502179 -1.699567 -2.955643 45 8 0 -6.359686 0.743783 -2.334145 46 1 0 0.838308 0.250930 2.505898 47 1 0 -0.822060 -0.996003 0.340818 48 1 0 -1.101985 2.061499 1.122731 49 1 0 -0.453753 -3.064593 1.525872 50 1 0 0.038840 -2.214690 3.003047 51 1 0 2.067044 1.949450 1.446547 52 1 0 -1.817958 0.883283 3.842326 53 1 0 -0.088501 2.398092 3.704792 54 1 0 -3.640969 -0.287567 2.693178 55 1 0 0.835837 3.659585 0.595600 56 1 0 -3.367476 2.464055 2.141433 57 1 0 1.295182 -4.237014 1.034825 58 1 0 4.277283 1.872729 -1.556031 59 1 0 2.167290 3.163937 -2.070463 60 1 0 -0.352433 3.494514 -1.353674 61 1 0 -3.750006 -1.376529 0.262438 62 1 0 3.597330 -4.469642 0.338735 63 1 0 3.510347 3.929746 0.555648 64 1 0 4.701442 1.527267 1.421031 65 1 0 5.801864 2.526773 0.441557 66 1 0 2.499423 5.475746 -1.686061 67 1 0 -3.878434 1.045351 -1.597696 68 1 0 -5.642042 1.042003 0.199301 69 1 0 1.965699 -1.147635 -0.930107 70 1 0 3.785216 -1.460407 0.779311 71 1 0 4.625063 -3.531668 2.332325 72 1 0 5.166369 4.629215 -0.707844 73 1 0 6.195730 0.059341 0.560131 74 1 0 -2.226311 -0.151033 -2.947041 75 1 0 -1.600085 0.392553 -1.376372 76 1 0 -6.202600 -1.904258 -0.398932 77 1 0 -6.081317 -1.168703 1.847355 78 1 0 4.047994 -3.269199 -1.662794 79 1 0 1.885040 -3.259435 -3.117378 80 1 0 2.534952 -1.613126 -3.383060 81 1 0 5.870575 -3.179081 -0.028677 82 1 0 -6.452588 -1.285892 -2.712044 83 1 0 -1.040941 -1.829523 -1.863006 84 1 0 -8.011042 0.084835 -1.090936 85 1 0 4.898082 -0.693237 -1.226926 86 1 0 0.211191 -1.884822 -3.860351 87 1 0 -6.163502 0.913664 -3.269725 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1010064 0.0474120 0.0416848 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6961.2902880010 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32405939 A.U. after 13 cycles Convg = 0.1452D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023101703 RMS 0.002207308 Step number 56 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.80D-02 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- -106.88369 0.00035 0.00161 0.00285 0.00305 Eigenvalues --- 0.00335 0.00407 0.00467 0.00537 0.00573 Eigenvalues --- 0.00674 0.00727 0.00734 0.00859 0.00919 Eigenvalues --- 0.00982 0.01157 0.01204 0.01226 0.01305 Eigenvalues --- 0.01318 0.01324 0.01335 0.01342 0.01362 Eigenvalues --- 0.01408 0.01442 0.01521 0.01655 0.01736 Eigenvalues --- 0.01974 0.02354 0.02470 0.02660 0.02805 Eigenvalues --- 0.02903 0.02989 0.03071 0.03120 0.03283 Eigenvalues --- 0.03411 0.03589 0.03985 0.04157 0.04237 Eigenvalues --- 0.04350 0.04407 0.04496 0.04567 0.04645 Eigenvalues --- 0.04650 0.04711 0.04750 0.04831 0.04859 Eigenvalues --- 0.04897 0.04942 0.04977 0.05014 0.05078 Eigenvalues --- 0.05177 0.05236 0.05288 0.05404 0.05420 Eigenvalues --- 0.05512 0.05594 0.05699 0.05821 0.05922 Eigenvalues --- 0.05949 0.05980 0.06022 0.06078 0.06123 Eigenvalues --- 0.06213 0.06315 0.06400 0.06446 0.06572 Eigenvalues --- 0.06611 0.06681 0.06719 0.06833 0.06872 Eigenvalues --- 0.06965 0.07017 0.07068 0.07111 0.07179 Eigenvalues --- 0.07417 0.07448 0.07541 0.07893 0.08015 Eigenvalues --- 0.08201 0.08423 0.08726 0.08987 0.09101 Eigenvalues --- 0.09366 0.09722 0.10329 0.10603 0.10709 Eigenvalues --- 0.11034 0.11188 0.11230 0.11440 0.11600 Eigenvalues --- 0.11643 0.12020 0.12753 0.13497 0.13685 Eigenvalues --- 0.13742 0.13948 0.14247 0.14825 0.15388 Eigenvalues --- 0.15765 0.15873 0.15957 0.16005 0.16012 Eigenvalues --- 0.16025 0.16037 0.16057 0.16091 0.16173 Eigenvalues --- 0.16216 0.16417 0.16555 0.16713 0.16857 Eigenvalues --- 0.16995 0.17192 0.17338 0.17693 0.17867 Eigenvalues --- 0.18041 0.18541 0.18640 0.19054 0.19234 Eigenvalues --- 0.19534 0.19791 0.19888 0.20049 0.20668 Eigenvalues --- 0.20955 0.21466 0.21951 0.22331 0.23325 Eigenvalues --- 0.23425 0.23963 0.24625 0.25479 0.25515 Eigenvalues --- 0.26042 0.26197 0.26584 0.26730 0.26943 Eigenvalues --- 0.27003 0.27040 0.27204 0.27317 0.27508 Eigenvalues --- 0.27685 0.27735 0.28059 0.28350 0.28546 Eigenvalues --- 0.29757 0.30810 0.31900 0.32151 0.34021 Eigenvalues --- 0.34173 0.34205 0.34255 0.34263 0.34286 Eigenvalues --- 0.34296 0.34309 0.34322 0.34335 0.34379 Eigenvalues --- 0.34402 0.34414 0.34429 0.34456 0.34482 Eigenvalues --- 0.34517 0.34524 0.34568 0.34596 0.34617 Eigenvalues --- 0.34634 0.34709 0.34735 0.34781 0.34813 Eigenvalues --- 0.34926 0.35546 0.36310 0.37027 0.37581 Eigenvalues --- 0.37869 0.38027 0.38056 0.38549 0.38851 Eigenvalues --- 0.38977 0.39266 0.39597 0.40565 0.40835 Eigenvalues --- 0.41159 0.41190 0.41366 0.41384 0.41488 Eigenvalues --- 0.41597 0.41678 0.41828 0.42155 0.42260 Eigenvalues --- 0.42651 0.44440 0.45155 0.47097 0.49499 Eigenvalues --- 0.50621 0.51077 0.51145 0.51174 0.51261 Eigenvalues --- 0.51332 0.51359 0.51381 0.51410 0.51459 Eigenvalues --- 0.51543 0.51874 0.52753 0.54423 0.55815 Eigenvalues --- 0.82416 0.86832 2.96949 7.69906 16.53210 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 106.883688 Eigenvector: 1 R1 -0.02992 R2 0.03439 R3 -0.01243 R4 -0.01691 R5 -0.00292 R6 -0.03373 R7 -0.01369 R8 0.01598 R9 0.02615 R10 0.01174 R11 -0.01842 R12 -0.06514 R13 0.01771 R14 -0.00638 R15 -0.00372 R16 -0.03569 R17 -0.00748 R18 0.01555 R19 0.06667 R20 0.03054 R21 -0.00950 R22 -0.00278 R23 -0.03308 R24 0.02091 R25 -0.10079 R26 -0.03421 R27 -0.04143 R28 0.00960 R29 -0.01288 R30 0.00267 R31 -0.02561 R32 0.07810 R33 -0.01340 R34 0.01062 R35 0.01773 R36 0.01907 R37 -0.01781 R38 -0.04148 R39 -0.00520 R40 0.01167 R41 0.00438 R42 -0.03779 R43 -0.07447 R44 -0.00783 R45 0.04087 R46 -0.03287 R47 -0.00348 R48 0.00654 R49 0.00693 R50 0.01277 R51 -0.01688 R52 -0.00393 R53 0.02542 R54 0.00069 R55 0.01936 R56 0.01375 R57 -0.00213 R58 -0.01519 R59 0.02342 R60 -0.00698 R61 -0.02415 R62 0.02337 R63 0.01703 R64 -0.02659 R65 -0.04435 R66 0.01190 R67 -0.00522 R68 0.00289 R69 -0.01602 R70 0.01798 R71 0.06083 R72 -0.01192 R73 0.00555 R74 -0.03227 R75 0.15176 R76 0.03733 R77 0.00728 R78 0.06292 R79 -0.01703 R80 0.07929 R81 -0.01285 R82 -0.00649 R83 0.04118 R84 -0.02412 R85 0.01627 R86 0.02877 R87 -0.11080 R88 -0.00401 R89 0.00705 R90 0.01380 A1 -0.10939 A2 -0.00220 A3 0.01177 A4 0.09007 A5 -0.01152 A6 0.01856 A7 0.04027 A8 0.02153 A9 -0.01976 A10 0.03059 A11 -0.00839 A12 -0.06757 A13 0.23506 A14 0.00375 A15 0.01806 A16 -0.02025 A17 0.01401 A18 -0.02108 A19 0.00247 A20 -0.04638 A21 -0.08411 A22 -0.03583 A23 0.10005 A24 0.03748 A25 -0.00624 A26 -0.00616 A27 -0.07545 A28 0.02316 A29 0.02403 A30 0.01621 A31 -0.01118 A32 0.02002 A33 -0.02292 A34 -0.00177 A35 0.02705 A36 0.02693 A37 -0.00900 A38 -0.01953 A39 0.00437 A40 0.04336 A41 -0.17023 A42 0.00579 A43 0.13282 A44 -0.01384 A45 -0.00124 A46 0.12085 A47 0.01389 A48 -0.00389 A49 0.01283 A50 -0.00485 A51 -0.04124 A52 0.03157 A53 0.00716 A54 0.02646 A55 -0.23184 A56 -0.04006 A57 0.00591 A58 0.03451 A59 -0.00729 A60 0.00956 A61 -0.00198 A62 -0.01756 A63 0.14274 A64 -0.05300 A65 -0.14364 A66 0.05244 A67 0.02290 A68 0.00884 A69 0.00421 A70 -0.01086 A71 -0.00439 A72 -0.00468 A73 0.00668 A74 0.00350 A75 0.07216 A76 -0.07168 A77 -0.00340 A78 0.03255 A79 -0.04679 A80 0.01963 A81 0.00091 A82 -0.01805 A83 0.01445 A84 -0.00026 A85 -0.00469 A86 -0.00034 A87 0.00849 A88 0.02195 A89 0.01454 A90 -0.02046 A91 -0.02886 A92 0.00662 A93 0.00593 A94 0.14142 A95 -0.00752 A96 -0.06178 A97 -0.06079 A98 -0.01642 A99 0.00312 A100 -0.01897 A101 -0.01721 A102 -0.08380 A103 0.03064 A104 0.06324 A105 -0.00711 A106 0.01619 A107 -0.00226 A108 -0.05471 A109 0.01407 A110 0.04419 A111 -0.01086 A112 0.00974 A113 -0.02779 A114 0.06125 A115 -0.01637 A116 -0.03586 A117 0.01843 A118 -0.00010 A119 0.04705 A120 0.01288 A121 -0.01140 A122 -0.06722 A123 -0.01861 A124 0.03706 A125 0.00598 A126 -0.01280 A127 -0.15742 A128 -0.01449 A129 -0.01500 A130 0.04492 A131 -0.01302 A132 -0.00276 A133 -0.00811 A134 -0.00346 A135 0.02773 A136 -0.09099 A137 0.00445 A138 0.07667 A139 -0.05989 A140 0.04165 A141 0.01876 A142 0.01133 A143 0.04258 A144 -0.00175 A145 -0.06496 A146 0.00540 A147 0.00914 A148 0.09573 A149 -0.00113 A150 -0.01295 A151 -0.02202 A152 -0.06246 A153 0.00323 A154 -0.07497 A155 -0.03290 A156 0.01262 A157 0.01499 A158 0.04265 A159 -0.01177 A160 -0.02869 A161 0.00055 A162 0.23864 A163 -0.03052 A164 -0.05275 A165 -0.04696 D1 -0.05494 D2 -0.14069 D3 -0.05404 D4 -0.01994 D5 -0.10569 D6 -0.01904 D7 0.01235 D8 -0.07340 D9 0.01325 D10 0.01606 D11 0.03682 D12 -0.03238 D13 -0.01162 D14 0.02537 D15 0.02647 D16 -0.08927 D17 -0.05229 D18 -0.05118 D19 -0.03985 D20 -0.00287 D21 -0.00177 D22 0.01463 D23 0.08421 D24 0.01949 D25 0.06085 D26 0.09573 D27 0.06954 D28 -0.02067 D29 0.01421 D30 -0.01199 D31 -0.00002 D32 0.03486 D33 0.00866 D34 -0.09373 D35 -0.10871 D36 -0.04953 D37 0.05181 D38 0.03545 D39 0.04314 D40 0.01217 D41 -0.00419 D42 0.00350 D43 0.01415 D44 -0.00221 D45 0.00548 D46 -0.02074 D47 0.00938 D48 -0.00712 D49 0.00094 D50 0.08827 D51 -0.00929 D52 0.19194 D53 0.11311 D54 0.12326 D55 -0.02207 D56 -0.01309 D57 -0.04142 D58 0.08617 D59 0.04012 D60 0.05325 D61 0.01683 D62 -0.02922 D63 -0.01609 D64 0.02620 D65 -0.01985 D66 -0.00672 D67 -0.01212 D68 0.08514 D69 0.01365 D70 -0.01205 D71 0.08521 D72 0.01373 D73 -0.02676 D74 0.07050 D75 -0.00099 D76 0.00373 D77 0.01456 D78 0.02317 D79 -0.04966 D80 -0.00564 D81 0.05477 D82 0.00946 D83 -0.02254 D84 -0.00037 D85 -0.00618 D86 -0.09637 D87 -0.02875 D88 0.00104 D89 -0.00178 D90 -0.00604 D91 0.01516 D92 0.01234 D93 0.00808 D94 0.01164 D95 0.00881 D96 0.00456 D97 0.00747 D98 -0.01662 D99 0.00104 D100 0.09506 D101 0.05334 D102 0.07857 D103 -0.04077 D104 -0.01508 D105 -0.01450 D106 0.03411 D107 0.02556 D108 0.04368 D109 -0.01687 D110 -0.02542 D111 -0.00731 D112 -0.01060 D113 -0.01916 D114 -0.00104 D115 0.02191 D116 0.03571 D117 0.03214 D118 -0.03718 D119 -0.02338 D120 -0.02695 D121 -0.01953 D122 -0.00574 D123 -0.00930 D124 -0.00768 D125 -0.01797 D126 0.02076 D127 -0.02988 D128 -0.04017 D129 -0.00145 D130 -0.03168 D131 -0.04197 D132 -0.00324 D133 -0.01804 D134 -0.00469 D135 -0.01043 D136 -0.00953 D137 0.00382 D138 -0.00192 D139 -0.00716 D140 0.00620 D141 0.00046 D142 0.00493 D143 -0.00621 D144 -0.00192 D145 0.02259 D146 0.01025 D147 0.02208 D148 -0.00285 D149 -0.01519 D150 -0.00336 D151 0.01197 D152 -0.00037 D153 0.01146 D154 0.03549 D155 0.05112 D156 0.04160 D157 -0.02948 D158 -0.01385 D159 -0.02337 D160 -0.00498 D161 0.01065 D162 0.00113 D163 0.00112 D164 -0.02023 D165 0.00714 D166 0.00407 D167 0.04751 D168 0.00252 D169 0.00140 D170 0.04484 D171 -0.00015 D172 -0.00600 D173 0.03744 D174 -0.00755 D175 0.01270 D176 -0.00347 D177 -0.00125 D178 0.01021 D179 -0.00702 D180 -0.00157 D181 -0.07576 D182 -0.02908 D183 -0.07546 D184 0.02607 D185 -0.04689 D186 0.00329 D187 -0.03063 D188 -0.01535 D189 -0.00271 D190 -0.00082 D191 0.01446 D192 0.02710 D193 -0.03378 D194 -0.01849 D195 -0.00586 D196 0.02116 D197 -0.03364 D198 -0.03280 D199 0.06190 D200 0.00710 D201 0.00794 D202 0.03052 D203 -0.02429 D204 -0.02345 D205 0.01097 D206 -0.00031 D207 0.01616 D208 0.01524 D209 0.06096 D210 0.02653 D211 -0.02044 D212 0.02528 D213 -0.00915 D214 -0.01036 D215 0.03536 D216 0.00093 D217 0.04184 D218 0.01056 D219 0.01464 D220 0.02502 D221 -0.00626 D222 -0.00218 D223 0.02557 D224 -0.00571 D225 -0.00163 D226 0.01060 D227 0.02988 D228 0.00399 D229 0.01510 D230 0.03438 D231 0.00849 D232 0.00740 D233 0.02668 D234 0.00079 D235 -0.01274 D236 -0.03546 D237 0.00069 D238 -0.03079 D239 0.01012 D240 -0.00814 D241 0.03606 D242 -0.00837 D243 0.00375 D244 0.00864 D245 -0.01655 D246 -0.00072 D247 -0.03351 D248 -0.05869 D249 -0.04287 D250 0.02233 D251 -0.00285 D252 0.01297 D253 0.08591 D254 0.05911 D255 0.06305 D256 0.02825 D257 0.02800 D258 0.05639 D259 -0.01240 D260 0.03417 D261 -0.01715 D262 -0.01294 D263 -0.01559 D264 -0.02029 Cosine: 0.944 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.06494521 RMS(Int)= 0.00151632 Iteration 2 RMS(Cart)= 0.00186233 RMS(Int)= 0.00001217 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00001138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92747 -0.00263 0.00000 0.00122 0.00123 2.92870 R2 2.72153 -0.00394 0.00000 -0.00213 -0.00213 2.71941 R3 2.93226 -0.00025 0.00000 0.00169 0.00169 2.93395 R4 2.07931 0.00023 0.00000 0.00042 0.00042 2.07973 R5 2.72096 -0.00229 0.00000 -0.00150 -0.00150 2.71945 R6 2.90069 -0.00325 0.00000 -0.00150 -0.00150 2.89919 R7 2.06231 -0.00013 0.00000 -0.00065 -0.00065 2.06166 R8 2.62719 0.00123 0.00000 0.00432 0.00432 2.63151 R9 2.90361 -0.00141 0.00000 -0.00559 -0.00559 2.89801 R10 2.70571 0.00040 0.00000 0.00045 0.00045 2.70616 R11 2.06263 0.00072 0.00000 -0.00032 -0.00032 2.06231 R12 2.64076 0.00159 0.00000 0.00041 0.00040 2.64116 R13 2.69169 -0.00337 0.00000 -0.00317 -0.00317 2.68852 R14 2.06795 0.00101 0.00000 0.00105 0.00105 2.06899 R15 2.07553 -0.00032 0.00000 -0.00025 -0.00025 2.07528 R16 2.70131 -0.00103 0.00000 -0.00096 -0.00096 2.70035 R17 2.95245 -0.00058 0.00000 -0.00155 -0.00155 2.95090 R18 2.08253 -0.00107 0.00000 0.00012 0.00012 2.08266 R19 2.89217 0.00035 0.00000 -0.00159 -0.00160 2.89057 R20 2.67406 -0.00092 0.00000 0.00270 0.00270 2.67676 R21 2.07610 0.00040 0.00000 0.00295 0.00295 2.07906 R22 1.83351 -0.00004 0.00000 -0.00009 -0.00009 1.83342 R23 2.68901 -0.00068 0.00000 -0.00453 -0.00453 2.68448 R24 2.06422 -0.00052 0.00000 0.00075 0.00075 2.06497 R25 2.65266 -0.00269 0.00000 -0.00546 -0.00546 2.64720 R26 2.70539 -0.00273 0.00000 0.00005 0.00005 2.70544 R27 2.88306 0.00271 0.00000 0.00050 0.00050 2.88356 R28 2.68753 0.00066 0.00000 0.00094 0.00094 2.68848 R29 2.07691 -0.00021 0.00000 -0.00106 -0.00106 2.07585 R30 1.83527 0.00144 0.00000 -0.00038 -0.00038 1.83489 R31 2.70872 0.00002 0.00000 -0.00130 -0.00130 2.70741 R32 2.67933 -0.00188 0.00000 -0.00105 -0.00105 2.67829 R33 2.89476 0.00158 0.00000 0.00129 0.00130 2.89605 R34 2.07171 0.00033 0.00000 0.00118 0.00118 2.07289 R35 2.91139 0.00064 0.00000 -0.00035 -0.00035 2.91104 R36 2.88347 0.00165 0.00000 0.00007 0.00007 2.88353 R37 2.07259 -0.00041 0.00000 -0.00099 -0.00099 2.07159 R38 2.87663 0.00136 0.00000 -0.00175 -0.00176 2.87488 R39 2.68111 0.00036 0.00000 0.00023 0.00023 2.68135 R40 2.08092 -0.00002 0.00000 0.00052 0.00052 2.08144 R41 1.83677 -0.00027 0.00000 -0.00057 -0.00057 1.83621 R42 2.91716 -0.00043 0.00000 -0.00298 -0.00296 2.91421 R43 2.91792 -0.00163 0.00000 -0.00479 -0.00480 2.91312 R44 2.07050 0.00006 0.00000 0.00047 0.00047 2.07096 R45 2.72510 -0.00214 0.00000 -0.00073 -0.00072 2.72438 R46 2.88269 0.00527 0.00000 0.00034 0.00033 2.88303 R47 2.66748 -0.00027 0.00000 -0.00013 -0.00013 2.66735 R48 2.08738 0.00042 0.00000 0.00077 0.00077 2.08815 R49 2.70292 0.00047 0.00000 0.00123 0.00123 2.70415 R50 2.08057 0.00006 0.00000 0.00058 0.00058 2.08115 R51 2.69234 0.00202 0.00000 -0.00033 -0.00033 2.69201 R52 2.07666 -0.00012 0.00000 0.00016 0.00016 2.07682 R53 2.08377 -0.00020 0.00000 0.00053 0.00053 2.08430 R54 1.83826 -0.00022 0.00000 -0.00032 -0.00032 1.83794 R55 2.72617 0.00054 0.00000 0.00030 0.00031 2.72648 R56 2.87197 0.00142 0.00000 -0.00074 -0.00074 2.87123 R57 2.07648 0.00027 0.00000 0.00038 0.00038 2.07687 R58 2.90886 -0.00104 0.00000 -0.00277 -0.00278 2.90608 R59 2.68712 0.00047 0.00000 0.00307 0.00307 2.69019 R60 2.06999 0.00008 0.00000 -0.00046 -0.00046 2.06953 R61 2.92999 -0.00084 0.00000 -0.00144 -0.00145 2.92855 R62 2.86556 -0.00051 0.00000 -0.00105 -0.00105 2.86451 R63 2.06941 -0.00014 0.00000 0.00113 0.00113 2.07054 R64 2.87833 0.00397 0.00000 0.00545 0.00545 2.88379 R65 2.72046 0.00014 0.00000 0.00095 0.00095 2.72141 R66 2.06566 0.00031 0.00000 0.00029 0.00029 2.06594 R67 1.83898 -0.00014 0.00000 -0.00060 -0.00060 1.83838 R68 1.82945 -0.00002 0.00000 -0.00017 -0.00017 1.82928 R69 1.82935 0.00145 0.00000 0.00148 0.00148 1.83082 R70 2.65069 -0.00217 0.00000 -0.00372 -0.00371 2.64698 R71 2.66647 0.00312 0.00000 0.00534 0.00534 2.67181 R72 2.08412 -0.00027 0.00000 -0.00136 -0.00136 2.08276 R73 2.07873 -0.00096 0.00000 -0.00068 -0.00068 2.07805 R74 2.89217 0.00246 0.00000 0.00327 0.00326 2.89543 R75 2.67760 -0.00232 0.00000 0.00106 0.00106 2.67866 R76 2.07907 0.00004 0.00000 0.00147 0.00147 2.08054 R77 1.83510 -0.00040 0.00000 -0.00022 -0.00022 1.83489 R78 2.66083 0.00177 0.00000 0.00271 0.00271 2.66354 R79 2.09319 -0.00078 0.00000 -0.00141 -0.00141 2.09178 R80 2.70323 0.00189 0.00000 0.00469 0.00469 2.70792 R81 2.07884 -0.00006 0.00000 -0.00058 -0.00058 2.07825 R82 2.07206 -0.00002 0.00000 -0.00018 -0.00018 2.07188 R83 1.83691 0.00041 0.00000 0.00080 0.00080 1.83771 R84 2.68102 0.00242 0.00000 0.00244 0.00244 2.68346 R85 2.07456 0.00014 0.00000 0.00069 0.00069 2.07526 R86 1.85262 -0.00063 0.00000 -0.00084 -0.00084 1.85178 R87 1.84191 -0.00316 0.00000 -0.00441 -0.00441 1.83750 R88 1.85026 -0.00039 0.00000 0.00012 0.00012 1.85038 R89 1.82971 0.00040 0.00000 0.00031 0.00031 1.83002 R90 1.83475 -0.00014 0.00000 -0.00013 -0.00013 1.83462 A1 1.81161 -0.00158 0.00000 0.00308 0.00308 1.81469 A2 2.00626 0.00183 0.00000 0.00101 0.00099 2.00725 A3 1.92870 -0.00291 0.00000 -0.00383 -0.00383 1.92487 A4 1.92961 0.00319 0.00000 0.00250 0.00249 1.93210 A5 1.90241 -0.00265 0.00000 -0.00154 -0.00154 1.90087 A6 1.88314 0.00177 0.00000 -0.00121 -0.00120 1.88194 A7 2.00623 0.00016 0.00000 0.00058 0.00057 2.00680 A8 1.99110 -0.01238 0.00000 0.00135 0.00136 1.99246 A9 1.87617 0.00497 0.00000 0.00217 0.00217 1.87834 A10 1.76733 0.00857 0.00000 -0.00294 -0.00293 1.76440 A11 1.89609 -0.00172 0.00000 0.00043 0.00043 1.89653 A12 1.92420 0.00055 0.00000 -0.00199 -0.00200 1.92220 A13 2.06523 -0.00162 0.00000 0.00143 0.00143 2.06666 A14 1.99645 -0.00198 0.00000 -0.00489 -0.00489 1.99155 A15 1.91812 0.00239 0.00000 0.00473 0.00474 1.92286 A16 1.87000 -0.00071 0.00000 -0.00014 -0.00015 1.86985 A17 1.95074 0.00003 0.00000 -0.00061 -0.00060 1.95014 A18 1.87473 0.00102 0.00000 0.00212 0.00211 1.87684 A19 1.84512 -0.00074 0.00000 -0.00100 -0.00100 1.84412 A20 2.06643 -0.00192 0.00000 -0.00796 -0.00798 2.05845 A21 1.98705 -0.02310 0.00000 0.00144 0.00144 1.98849 A22 1.88087 0.00798 0.00000 -0.00014 -0.00014 1.88073 A23 1.89061 0.00329 0.00000 0.00004 0.00004 1.89065 A24 1.93210 0.00584 0.00000 -0.00069 -0.00069 1.93142 A25 1.88533 0.00858 0.00000 -0.00202 -0.00202 1.88331 A26 1.88512 -0.00188 0.00000 0.00142 0.00142 1.88655 A27 1.81118 -0.00460 0.00000 0.00262 0.00260 1.81378 A28 1.96079 0.00795 0.00000 0.00475 0.00474 1.96553 A29 1.93483 -0.00295 0.00000 -0.00467 -0.00467 1.93016 A30 1.93785 0.00189 0.00000 0.00074 0.00073 1.93858 A31 1.92582 -0.00103 0.00000 -0.00177 -0.00177 1.92405 A32 1.89301 -0.00138 0.00000 -0.00161 -0.00161 1.89140 A33 1.91325 0.00088 0.00000 -0.00096 -0.00100 1.91225 A34 1.96817 -0.00168 0.00000 -0.01188 -0.01186 1.95631 A35 1.92213 -0.00020 0.00000 -0.00518 -0.00515 1.91698 A36 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3.08622 D163 0.96385 -0.00086 0.00000 0.00318 0.00316 0.96701 D164 3.06538 0.00105 0.00000 0.00004 0.00004 3.06542 D165 -1.13540 -0.00061 0.00000 -0.00146 -0.00147 -1.13686 D166 -1.05403 -0.00022 0.00000 0.00543 0.00542 -1.04861 D167 3.03714 -0.00006 0.00000 0.00773 0.00773 3.04487 D168 1.03268 0.00007 0.00000 0.00711 0.00710 1.03978 D169 3.09080 -0.00008 0.00000 0.00900 0.00900 3.09979 D170 0.89878 0.00007 0.00000 0.01131 0.01131 0.91009 D171 -1.10568 0.00021 0.00000 0.01068 0.01068 -1.09501 D172 0.95815 -0.00023 0.00000 0.00665 0.00664 0.96480 D173 -1.23386 -0.00008 0.00000 0.00896 0.00895 -1.22491 D174 3.04486 0.00006 0.00000 0.00833 0.00832 3.05318 D175 -2.80056 0.00067 0.00000 -0.00535 -0.00534 -2.80590 D176 -0.67703 -0.00042 0.00000 -0.00828 -0.00828 -0.68531 D177 1.43141 0.00021 0.00000 -0.00616 -0.00616 1.42525 D178 -1.56304 0.00028 0.00000 0.00878 0.00878 -1.55426 D179 2.67830 -0.00034 0.00000 0.00583 0.00583 2.68414 D180 0.60991 0.00008 0.00000 0.00706 0.00706 0.61697 D181 -2.75700 0.00219 0.00000 0.03424 0.03424 -2.72276 D182 -0.64465 0.00078 0.00000 0.03328 0.03328 -0.61137 D183 1.44685 0.00015 0.00000 0.03187 0.03187 1.47872 D184 1.03201 -0.00025 0.00000 0.00339 0.00337 1.03539 D185 -3.07057 0.00103 0.00000 0.00152 0.00151 -3.06907 D186 -1.03814 0.00045 0.00000 0.00292 0.00291 -1.03523 D187 0.94317 0.00008 0.00000 -0.01804 -0.01805 0.92513 D188 3.05854 0.00017 0.00000 -0.01534 -0.01534 3.04320 D189 -1.20561 -0.00005 0.00000 -0.01309 -0.01309 -1.21871 D190 -1.17812 -0.00028 0.00000 -0.01688 -0.01687 -1.19499 D191 0.93725 -0.00019 0.00000 -0.01418 -0.01417 0.92308 D192 2.95628 -0.00041 0.00000 -0.01192 -0.01192 2.94436 D193 3.05082 0.00014 0.00000 -0.01825 -0.01825 3.03257 D194 -1.11700 0.00022 0.00000 -0.01555 -0.01555 -1.13254 D195 0.90203 0.00000 0.00000 -0.01329 -0.01330 0.88874 D196 -0.92228 -0.00004 0.00000 0.01657 0.01660 -0.90568 D197 -3.09566 -0.00117 0.00000 0.00793 0.00797 -3.08769 D198 1.09951 0.00027 0.00000 0.01576 0.01579 1.11530 D199 -3.12275 0.00035 0.00000 0.01704 0.01706 -3.10569 D200 0.98706 -0.00078 0.00000 0.00840 0.00842 0.99549 D201 -1.10095 0.00066 0.00000 0.01624 0.01624 -1.08471 D202 1.13228 0.00040 0.00000 0.02006 0.02006 1.15234 D203 -1.04110 -0.00073 0.00000 0.01143 0.01143 -1.02967 D204 -3.12911 0.00070 0.00000 0.01926 0.01925 -3.10987 D205 -1.54862 0.00029 0.00000 0.03117 0.03118 -1.51744 D206 0.62372 0.00034 0.00000 0.03662 0.03662 0.66034 D207 2.69641 -0.00057 0.00000 0.03017 0.03016 2.72658 D208 -0.95377 0.00089 0.00000 0.00854 0.00855 -0.94523 D209 -3.13948 -0.00072 0.00000 0.00234 0.00233 -3.13715 D210 1.07569 0.00044 0.00000 0.00754 0.00754 1.08323 D211 -3.02127 0.00109 0.00000 0.01230 0.01231 -3.00896 D212 1.07621 -0.00052 0.00000 0.00611 0.00610 1.08231 D213 -0.99181 0.00063 0.00000 0.01131 0.01131 -0.98050 D214 1.16728 0.00074 0.00000 0.00963 0.00964 1.17692 D215 -1.01843 -0.00087 0.00000 0.00344 0.00342 -1.01501 D216 -3.08645 0.00029 0.00000 0.00864 0.00863 -3.07781 D217 1.29923 -0.00174 0.00000 -0.01484 -0.01483 1.28439 D218 -0.81878 -0.00091 0.00000 -0.01260 -0.01260 -0.83138 D219 -2.88627 -0.00119 0.00000 -0.01416 -0.01415 -2.90042 D220 -2.87090 -0.00059 0.00000 -0.01981 -0.01981 -2.89071 D221 1.29428 0.00024 0.00000 -0.01757 -0.01757 1.27670 D222 -0.77321 -0.00004 0.00000 -0.01913 -0.01913 -0.79234 D223 -0.79122 -0.00023 0.00000 -0.01338 -0.01338 -0.80461 D224 -2.90923 0.00061 0.00000 -0.01114 -0.01115 -2.92038 D225 1.30647 0.00033 0.00000 -0.01270 -0.01270 1.29376 D226 1.02398 0.00018 0.00000 -0.00875 -0.00876 1.01522 D227 -3.10657 -0.00037 0.00000 0.00129 0.00128 -3.10529 D228 -1.00519 -0.00038 0.00000 -0.00784 -0.00784 -1.01303 D229 -3.10170 0.00112 0.00000 -0.00927 -0.00928 -3.11098 D230 -0.94906 0.00057 0.00000 0.00077 0.00077 -0.94830 D231 1.15231 0.00056 0.00000 -0.00836 -0.00836 1.14396 D232 -1.05658 0.00012 0.00000 -0.00958 -0.00959 -1.06617 D233 1.09606 -0.00043 0.00000 0.00046 0.00046 1.09651 D234 -3.08575 -0.00044 0.00000 -0.00867 -0.00867 -3.09442 D235 1.32697 0.00000 0.00000 0.02411 0.02411 1.35108 D236 -0.82350 0.00054 0.00000 0.02317 0.02318 -0.80032 D237 -2.91141 0.00058 0.00000 0.02358 0.02358 -2.88783 D238 -1.00533 0.00050 0.00000 0.00885 0.00887 -0.99646 D239 1.09511 0.00120 0.00000 0.01093 0.01094 1.10605 D240 -3.09532 0.00063 0.00000 0.01060 0.01062 -3.08470 D241 3.11300 -0.00038 0.00000 -0.00947 -0.00947 3.10353 D242 1.04344 -0.00048 0.00000 -0.01528 -0.01528 1.02816 D243 -1.06348 0.00051 0.00000 -0.01378 -0.01378 -1.07726 D244 0.92697 -0.00080 0.00000 -0.02085 -0.02086 0.90611 D245 -1.25380 0.00046 0.00000 -0.01892 -0.01893 -1.27273 D246 2.96236 -0.00038 0.00000 -0.02257 -0.02259 2.93978 D247 3.11291 -0.00072 0.00000 -0.02053 -0.02051 3.09240 D248 0.93214 0.00055 0.00000 -0.01860 -0.01858 0.91356 D249 -1.13488 -0.00029 0.00000 -0.02224 -0.02223 -1.15712 D250 -1.11152 -0.00160 0.00000 -0.02396 -0.02394 -1.13546 D251 2.99090 -0.00033 0.00000 -0.02203 -0.02201 2.96888 D252 0.92387 -0.00117 0.00000 -0.02568 -0.02567 0.89820 D253 1.71963 -0.00227 0.00000 -0.01194 -0.01199 1.70764 D254 -0.44062 -0.00272 0.00000 -0.01995 -0.01992 -0.46054 D255 -2.47931 -0.00258 0.00000 -0.01635 -0.01633 -2.49564 D256 1.94598 -0.00128 0.00000 -0.02582 -0.02582 1.92016 D257 -0.17758 -0.00144 0.00000 -0.03586 -0.03585 -0.21344 D258 -2.27440 -0.00147 0.00000 -0.02873 -0.02874 -2.30314 D259 -2.99206 0.00006 0.00000 0.00243 0.00243 -2.98963 D260 -0.89552 -0.00064 0.00000 0.00120 0.00120 -0.89431 D261 1.21180 0.00026 0.00000 0.00255 0.00255 1.21435 D262 1.04615 0.00062 0.00000 -0.00717 -0.00714 1.03901 D263 -3.06755 -0.00032 0.00000 -0.00715 -0.00719 -3.07474 D264 -0.99660 0.00061 0.00000 -0.00524 -0.00524 -1.00184 Item Value Threshold Converged? Maximum Force 0.023102 0.002500 NO RMS Force 0.002207 0.001667 NO Maximum Displacement 0.347313 0.010000 NO RMS Displacement 0.064822 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104268 0.478169 1.666987 2 6 0 -0.646618 -0.859369 1.445512 3 8 0 0.821182 0.682175 0.436022 4 6 0 -0.804773 1.696959 1.981144 5 8 0 -1.909387 -0.967529 2.127159 6 6 0 0.089325 -2.090303 1.990404 7 6 0 1.756475 1.712169 0.376885 8 6 0 -2.077690 1.344597 2.760464 9 8 0 -0.048344 2.721332 2.636287 10 6 0 -2.760524 0.140910 2.108831 11 8 0 1.456442 -2.163527 1.603473 12 8 0 2.813150 1.171778 -0.418953 13 6 0 1.178025 3.012406 -0.265930 14 8 0 -2.949251 2.454044 2.886650 15 8 0 -3.134780 0.560174 0.804164 16 6 0 1.829365 -3.299799 0.873982 17 6 0 3.958263 2.007287 -0.619665 18 6 0 2.223052 3.680547 -1.154705 19 8 0 0.010720 2.716308 -1.023389 20 6 0 -3.996056 -0.317294 0.068713 21 8 0 1.500128 -3.228349 -0.502681 22 6 0 3.338860 -3.503654 1.042811 23 6 0 3.612615 3.507281 -0.560137 24 6 0 5.109990 1.615972 0.301622 25 8 0 1.869481 5.047566 -1.294528 26 6 0 -3.699604 -0.119653 -1.431694 27 6 0 -5.469255 0.035437 0.354471 28 6 0 2.185228 -2.220563 -1.273031 29 6 0 4.075638 -2.368114 0.339064 30 8 0 3.676267 -3.575633 2.411501 31 8 0 4.511087 4.278679 -1.363492 32 8 0 5.693830 0.426026 -0.220397 33 8 0 -4.604252 -0.934866 -2.205444 34 6 0 -2.286700 -0.487620 -1.852227 35 6 0 -6.395029 -0.796719 -0.548513 36 8 0 -5.799165 -0.091531 1.733472 37 6 0 3.722326 -2.371236 -1.145505 38 6 0 1.759311 -2.404480 -2.716123 39 8 0 5.490448 -2.462646 0.590628 40 6 0 -5.965115 -0.664470 -2.013198 41 8 0 -1.985342 -1.800809 -1.423604 42 8 0 -7.759505 -0.456132 -0.371095 43 8 0 4.392523 -1.382584 -1.893869 44 8 0 0.414260 -1.941516 -2.889036 45 8 0 -6.347898 0.643243 -2.412999 46 1 0 0.828787 0.377409 2.489251 47 1 0 -0.818050 -0.968314 0.373602 48 1 0 -1.112204 2.123714 1.024920 49 1 0 -0.454873 -2.979703 1.656420 50 1 0 0.050148 -2.058482 3.087433 51 1 0 2.126335 1.958236 1.385483 52 1 0 -1.815995 1.039706 3.784658 53 1 0 -0.105137 2.571635 3.593187 54 1 0 -3.645819 -0.164605 2.671840 55 1 0 0.933101 3.700982 0.554169 56 1 0 -3.501140 2.468551 2.087894 57 1 0 1.286960 -4.180908 1.238255 58 1 0 4.283834 1.808555 -1.647407 59 1 0 2.206871 3.171681 -2.131427 60 1 0 -0.300467 3.570795 -1.365698 61 1 0 -3.775684 -1.358100 0.331716 62 1 0 3.584563 -4.450006 0.527949 63 1 0 3.615625 3.888968 0.472899 64 1 0 4.741120 1.473816 1.327067 65 1 0 5.859522 2.424897 0.320755 66 1 0 2.619723 5.468775 -1.748026 67 1 0 -3.855399 0.939371 -1.680826 68 1 0 -5.608161 1.097334 0.125490 69 1 0 1.902223 -1.219340 -0.929550 70 1 0 3.767578 -1.418552 0.784737 71 1 0 4.630727 -3.390987 2.447719 72 1 0 5.273009 4.535182 -0.824294 73 1 0 6.152417 -0.070397 0.473788 74 1 0 -2.235933 -0.400441 -2.949749 75 1 0 -1.596583 0.256595 -1.428998 76 1 0 -6.268575 -1.858065 -0.284504 77 1 0 -6.061814 -1.010027 1.907204 78 1 0 4.000254 -3.360405 -1.557297 79 1 0 1.839073 -3.470453 -2.974622 80 1 0 2.440727 -1.827026 -3.351963 81 1 0 5.843503 -3.165312 0.018514 82 1 0 -6.487235 -1.410109 -2.627535 83 1 0 -1.083124 -2.007674 -1.745239 84 1 0 -7.998200 0.162839 -1.082005 85 1 0 4.818770 -0.747940 -1.282041 86 1 0 0.120198 -2.194953 -3.776226 87 1 0 -6.141691 0.732377 -3.357488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1006290 0.0474023 0.0414976 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.6801332481 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32534804 A.U. after 12 cycles Convg = 0.3140D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013215923 RMS 0.001554960 Step number 57 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.96D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -106.83122 0.00039 0.00161 0.00287 0.00305 Eigenvalues --- 0.00331 0.00436 0.00470 0.00538 0.00627 Eigenvalues --- 0.00670 0.00726 0.00749 0.00859 0.00936 Eigenvalues --- 0.00987 0.01155 0.01198 0.01237 0.01306 Eigenvalues --- 0.01321 0.01324 0.01333 0.01344 0.01364 Eigenvalues --- 0.01408 0.01446 0.01544 0.01669 0.01728 Eigenvalues --- 0.01969 0.02359 0.02472 0.02663 0.02806 Eigenvalues --- 0.02907 0.02995 0.03071 0.03112 0.03286 Eigenvalues --- 0.03414 0.03590 0.04009 0.04139 0.04244 Eigenvalues --- 0.04341 0.04403 0.04496 0.04565 0.04636 Eigenvalues --- 0.04648 0.04699 0.04761 0.04832 0.04856 Eigenvalues --- 0.04900 0.04946 0.04985 0.05021 0.05075 Eigenvalues --- 0.05178 0.05241 0.05288 0.05396 0.05405 Eigenvalues --- 0.05512 0.05590 0.05704 0.05819 0.05914 Eigenvalues --- 0.05943 0.05974 0.06016 0.06081 0.06134 Eigenvalues --- 0.06199 0.06312 0.06399 0.06469 0.06571 Eigenvalues --- 0.06611 0.06686 0.06706 0.06850 0.06866 Eigenvalues --- 0.06945 0.06988 0.07027 0.07115 0.07188 Eigenvalues --- 0.07369 0.07402 0.07545 0.07841 0.08011 Eigenvalues --- 0.08165 0.08403 0.08713 0.09001 0.09132 Eigenvalues --- 0.09347 0.09713 0.10345 0.10580 0.10734 Eigenvalues --- 0.11025 0.11191 0.11240 0.11379 0.11601 Eigenvalues --- 0.11683 0.11968 0.12693 0.13419 0.13703 Eigenvalues --- 0.13741 0.13944 0.14283 0.14883 0.15385 Eigenvalues --- 0.15742 0.15865 0.15924 0.16005 0.16011 Eigenvalues --- 0.16027 0.16045 0.16056 0.16092 0.16171 Eigenvalues --- 0.16226 0.16416 0.16562 0.16681 0.16891 Eigenvalues --- 0.16995 0.17205 0.17464 0.17734 0.17922 Eigenvalues --- 0.18074 0.18519 0.18684 0.19051 0.19259 Eigenvalues --- 0.19500 0.19773 0.19871 0.19986 0.20530 Eigenvalues --- 0.20969 0.21475 0.21969 0.22333 0.23062 Eigenvalues --- 0.23347 0.23952 0.24614 0.25456 0.25517 Eigenvalues --- 0.26018 0.26193 0.26585 0.26724 0.26880 Eigenvalues --- 0.27004 0.27009 0.27137 0.27317 0.27520 Eigenvalues --- 0.27675 0.27717 0.27962 0.28368 0.28525 Eigenvalues --- 0.29592 0.30260 0.31877 0.32163 0.33975 Eigenvalues --- 0.34172 0.34205 0.34246 0.34261 0.34287 Eigenvalues --- 0.34299 0.34310 0.34318 0.34334 0.34377 Eigenvalues --- 0.34400 0.34424 0.34429 0.34440 0.34482 Eigenvalues --- 0.34517 0.34519 0.34569 0.34596 0.34613 Eigenvalues --- 0.34629 0.34698 0.34739 0.34774 0.34813 Eigenvalues --- 0.34905 0.35446 0.36325 0.37027 0.37552 Eigenvalues --- 0.37769 0.38038 0.38049 0.38521 0.38803 Eigenvalues --- 0.38966 0.39260 0.39425 0.40463 0.40822 Eigenvalues --- 0.41077 0.41173 0.41293 0.41383 0.41478 Eigenvalues --- 0.41531 0.41679 0.41804 0.42129 0.42230 Eigenvalues --- 0.42675 0.43555 0.44673 0.47218 0.49557 Eigenvalues --- 0.50638 0.51083 0.51129 0.51172 0.51259 Eigenvalues --- 0.51336 0.51358 0.51381 0.51414 0.51458 Eigenvalues --- 0.51535 0.51788 0.52717 0.53413 0.55709 Eigenvalues --- 0.80083 0.85313 2.75301 7.28967 16.09637 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 106.831216 Eigenvector: 1 R1 -0.02991 R2 0.03441 R3 -0.01244 R4 -0.01691 R5 -0.00294 R6 -0.03370 R7 -0.01370 R8 0.01592 R9 0.02629 R10 0.01173 R11 -0.01844 R12 -0.06511 R13 0.01781 R14 -0.00640 R15 -0.00372 R16 -0.03567 R17 -0.00746 R18 0.01557 R19 0.06663 R20 0.03050 R21 -0.00954 R22 -0.00278 R23 -0.03302 R24 0.02091 R25 -0.10074 R26 -0.03423 R27 -0.04146 R28 0.00960 R29 -0.01289 R30 0.00267 R31 -0.02557 R32 0.07807 R33 -0.01328 R34 0.01061 R35 0.01769 R36 0.01907 R37 -0.01780 R38 -0.04145 R39 -0.00521 R40 0.01167 R41 0.00439 R42 -0.03781 R43 -0.07457 R44 -0.00784 R45 0.04099 R46 -0.03301 R47 -0.00347 R48 0.00653 R49 0.00691 R50 0.01277 R51 -0.01693 R52 -0.00394 R53 0.02542 R54 0.00070 R55 0.01937 R56 0.01375 R57 -0.00214 R58 -0.01517 R59 0.02340 R60 -0.00697 R61 -0.02425 R62 0.02338 R63 0.01704 R64 -0.02657 R65 -0.04436 R66 0.01190 R67 -0.00521 R68 0.00290 R69 -0.01603 R70 0.01815 R71 0.06078 R72 -0.01193 R73 0.00557 R74 -0.03230 R75 0.15179 R76 0.03732 R77 0.00730 R78 0.06288 R79 -0.01703 R80 0.07926 R81 -0.01285 R82 -0.00649 R83 0.04118 R84 -0.02416 R85 0.01626 R86 0.02879 R87 -0.11077 R88 -0.00399 R89 0.00705 R90 0.01381 A1 -0.10963 A2 -0.00219 A3 0.01187 A4 0.09034 A5 -0.01167 A6 0.01859 A7 0.04029 A8 0.02176 A9 -0.01979 A10 0.03053 A11 -0.00854 A12 -0.06756 A13 0.23500 A14 0.00382 A15 0.01817 A16 -0.02041 A17 0.01391 A18 -0.02110 A19 0.00252 A20 -0.04640 A21 -0.08387 A22 -0.03591 A23 0.09995 A24 0.03746 A25 -0.00633 A26 -0.00614 A27 -0.07545 A28 0.02323 A29 0.02396 A30 0.01632 A31 -0.01124 A32 0.02008 A33 -0.02279 A34 -0.00174 A35 0.02702 A36 0.02688 A37 -0.00920 A38 -0.01950 A39 0.00438 A40 0.04340 A41 -0.17016 A42 0.00584 A43 0.13283 A44 -0.01392 A45 -0.00156 A46 0.12082 A47 0.01371 A48 -0.00396 A49 0.01288 A50 -0.00481 A51 -0.04123 A52 0.03159 A53 0.00713 A54 0.02633 A55 -0.23177 A56 -0.04020 A57 0.00605 A58 0.03448 A59 -0.00732 A60 0.00959 A61 -0.00198 A62 -0.01748 A63 0.14265 A64 -0.05321 A65 -0.14348 A66 0.05260 A67 0.02290 A68 0.00880 A69 0.00427 A70 -0.01088 A71 -0.00441 A72 -0.00464 A73 0.00668 A74 0.00349 A75 0.07237 A76 -0.07169 A77 -0.00347 A78 0.03234 A79 -0.04668 A80 0.01966 A81 0.00098 A82 -0.01825 A83 0.01442 A84 -0.00012 A85 -0.00461 A86 -0.00033 A87 0.00846 A88 0.02190 A89 0.01464 A90 -0.02047 A91 -0.02889 A92 0.00669 A93 0.00591 A94 0.14141 A95 -0.00753 A96 -0.06194 A97 -0.06071 A98 -0.01642 A99 0.00296 A100 -0.01897 A101 -0.01719 A102 -0.08370 A103 0.03062 A104 0.06318 A105 -0.00713 A106 0.01614 A107 -0.00238 A108 -0.05465 A109 0.01401 A110 0.04438 A111 -0.01080 A112 0.00986 A113 -0.02795 A114 0.06114 A115 -0.01614 A116 -0.03570 A117 0.01845 A118 -0.00004 A119 0.04710 A120 0.01311 A121 -0.01156 A122 -0.06734 A123 -0.01855 A124 0.03704 A125 0.00600 A126 -0.01281 A127 -0.15744 A128 -0.01427 A129 -0.01505 A130 0.04491 A131 -0.01308 A132 -0.00281 A133 -0.00818 A134 -0.00344 A135 0.02785 A136 -0.09141 A137 0.00455 A138 0.07712 A139 -0.05987 A140 0.04166 A141 0.01877 A142 0.01140 A143 0.04306 A144 -0.00183 A145 -0.06532 A146 0.00538 A147 0.00898 A148 0.09580 A149 -0.00105 A150 -0.01297 A151 -0.02197 A152 -0.06249 A153 0.00323 A154 -0.07498 A155 -0.03302 A156 0.01279 A157 0.01490 A158 0.04263 A159 -0.01173 A160 -0.02869 A161 0.00053 A162 0.23872 A163 -0.03055 A164 -0.05273 A165 -0.04697 D1 -0.05469 D2 -0.14055 D3 -0.05388 D4 -0.01991 D5 -0.10577 D6 -0.01910 D7 0.01239 D8 -0.07347 D9 0.01319 D10 0.01588 D11 0.03676 D12 -0.03243 D13 -0.01144 D14 0.02546 D15 0.02652 D16 -0.08911 D17 -0.05220 D18 -0.05114 D19 -0.03975 D20 -0.00284 D21 -0.00178 D22 0.01455 D23 0.08419 D24 0.01947 D25 0.06084 D26 0.09575 D27 0.06958 D28 -0.02068 D29 0.01423 D30 -0.01194 D31 -0.00008 D32 0.03483 D33 0.00867 D34 -0.09356 D35 -0.10889 D36 -0.04972 D37 0.05197 D38 0.03539 D39 0.04321 D40 0.01238 D41 -0.00420 D42 0.00361 D43 0.01433 D44 -0.00225 D45 0.00557 D46 -0.02082 D47 0.00944 D48 -0.00710 D49 0.00082 D50 0.08820 D51 -0.00911 D52 0.19197 D53 0.11319 D54 0.12321 D55 -0.02223 D56 -0.01308 D57 -0.04145 D58 0.08616 D59 0.04010 D60 0.05323 D61 0.01685 D62 -0.02921 D63 -0.01609 D64 0.02617 D65 -0.01989 D66 -0.00676 D67 -0.01198 D68 0.08515 D69 0.01363 D70 -0.01192 D71 0.08521 D72 0.01369 D73 -0.02668 D74 0.07045 D75 -0.00107 D76 0.00359 D77 0.01455 D78 0.02317 D79 -0.04938 D80 -0.00610 D81 0.05491 D82 0.00958 D83 -0.02243 D84 -0.00039 D85 -0.00620 D86 -0.09636 D87 -0.02890 D88 0.00099 D89 -0.00184 D90 -0.00609 D91 0.01519 D92 0.01236 D93 0.00811 D94 0.01161 D95 0.00878 D96 0.00453 D97 0.00750 D98 -0.01663 D99 0.00102 D100 0.09475 D101 0.05366 D102 0.07859 D103 -0.04078 D104 -0.01508 D105 -0.01449 D106 0.03406 D107 0.02551 D108 0.04365 D109 -0.01692 D110 -0.02547 D111 -0.00732 D112 -0.01064 D113 -0.01918 D114 -0.00104 D115 0.02203 D116 0.03576 D117 0.03221 D118 -0.03723 D119 -0.02349 D120 -0.02704 D121 -0.01955 D122 -0.00581 D123 -0.00936 D124 -0.00745 D125 -0.01768 D126 0.02094 D127 -0.02997 D128 -0.04020 D129 -0.00159 D130 -0.03183 D131 -0.04206 D132 -0.00345 D133 -0.01809 D134 -0.00475 D135 -0.01046 D136 -0.00956 D137 0.00378 D138 -0.00194 D139 -0.00717 D140 0.00617 D141 0.00045 D142 0.00491 D143 -0.00620 D144 -0.00192 D145 0.02257 D146 0.01010 D147 0.02198 D148 -0.00271 D149 -0.01518 D150 -0.00330 D151 0.01204 D152 -0.00043 D153 0.01145 D154 0.03546 D155 0.05100 D156 0.04153 D157 -0.02939 D158 -0.01384 D159 -0.02331 D160 -0.00490 D161 0.01065 D162 0.00118 D163 0.00100 D164 -0.02045 D165 0.00696 D166 0.00395 D167 0.04739 D168 0.00240 D169 0.00135 D170 0.04480 D171 -0.00019 D172 -0.00606 D173 0.03739 D174 -0.00760 D175 0.01280 D176 -0.00356 D177 -0.00127 D178 0.01016 D179 -0.00697 D180 -0.00157 D181 -0.07566 D182 -0.02911 D183 -0.07556 D184 0.02603 D185 -0.04695 D186 0.00328 D187 -0.03071 D188 -0.01542 D189 -0.00282 D190 -0.00071 D191 0.01459 D192 0.02718 D193 -0.03379 D194 -0.01849 D195 -0.00589 D196 0.02127 D197 -0.03327 D198 -0.03264 D199 0.06174 D200 0.00721 D201 0.00784 D202 0.03046 D203 -0.02408 D204 -0.02345 D205 0.01097 D206 -0.00032 D207 0.01618 D208 0.01519 D209 0.06079 D210 0.02644 D211 -0.02052 D212 0.02508 D213 -0.00927 D214 -0.01040 D215 0.03520 D216 0.00085 D217 0.04196 D218 0.01068 D219 0.01474 D220 0.02495 D221 -0.00633 D222 -0.00226 D223 0.02556 D224 -0.00572 D225 -0.00165 D226 0.01045 D227 0.02964 D228 0.00389 D229 0.01501 D230 0.03420 D231 0.00845 D232 0.00735 D233 0.02654 D234 0.00079 D235 -0.01269 D236 -0.03552 D237 0.00067 D238 -0.03071 D239 0.01021 D240 -0.00806 D241 0.03602 D242 -0.00837 D243 0.00377 D244 0.00852 D245 -0.01672 D246 -0.00090 D247 -0.03318 D248 -0.05843 D249 -0.04261 D250 0.02244 D251 -0.00281 D252 0.01302 D253 0.08563 D254 0.05938 D255 0.06315 D256 0.02825 D257 0.02824 D258 0.05624 D259 -0.01234 D260 0.03414 D261 -0.01718 D262 -0.01288 D263 -0.01565 D264 -0.02032 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.90021 -0.15882 0.25861 Cosine: 0.906 > 0.840 Length: 0.803 GDIIS step was calculated using 3 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.03050141 RMS(Int)= 0.00021274 Iteration 2 RMS(Cart)= 0.00029228 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92870 -0.00181 -0.00083 -0.00014 -0.00096 2.92774 R2 2.71941 -0.00328 -0.00051 -0.00093 -0.00144 2.71797 R3 2.93395 -0.00026 0.00065 -0.00054 0.00011 2.93406 R4 2.07973 0.00043 -0.00001 0.00035 0.00034 2.08006 R5 2.71945 -0.00113 -0.00074 -0.00010 -0.00083 2.71862 R6 2.89919 -0.00159 -0.00040 0.00019 -0.00021 2.89898 R7 2.06166 -0.00005 -0.00037 -0.00021 -0.00058 2.06108 R8 2.63151 -0.00025 0.00085 0.00193 0.00278 2.63430 R9 2.89801 0.00005 -0.00121 0.00067 -0.00054 2.89748 R10 2.70616 -0.00010 0.00001 0.00003 0.00004 2.70620 R11 2.06231 0.00038 -0.00038 -0.00011 -0.00049 2.06182 R12 2.64116 0.00212 0.00037 0.00039 0.00076 2.64192 R13 2.68852 -0.00100 0.00018 -0.00071 -0.00053 2.68799 R14 2.06899 0.00057 -0.00011 0.00049 0.00037 2.06937 R15 2.07528 -0.00017 0.00009 -0.00030 -0.00022 2.07506 R16 2.70035 -0.00089 -0.00047 -0.00045 -0.00092 2.69943 R17 2.95090 -0.00019 -0.00024 -0.00032 -0.00056 2.95033 R18 2.08266 -0.00063 0.00028 -0.00001 0.00027 2.08293 R19 2.89057 -0.00027 -0.00070 0.00061 -0.00010 2.89047 R20 2.67676 -0.00190 0.00109 -0.00017 0.00093 2.67769 R21 2.07906 -0.00024 0.00146 -0.00084 0.00061 2.07967 R22 1.83342 0.00013 0.00000 0.00018 0.00018 1.83360 R23 2.68448 0.00080 -0.00190 0.00172 -0.00018 2.68430 R24 2.06497 -0.00074 0.00035 -0.00038 -0.00002 2.06494 R25 2.64720 -0.00020 -0.00223 -0.00071 -0.00294 2.64426 R26 2.70544 -0.00175 -0.00033 -0.00017 -0.00050 2.70495 R27 2.88356 0.00216 0.00024 0.00000 0.00024 2.88380 R28 2.68848 0.00043 0.00021 0.00099 0.00120 2.68967 R29 2.07585 -0.00027 -0.00037 -0.00124 -0.00161 2.07424 R30 1.83489 0.00107 -0.00023 0.00062 0.00039 1.83528 R31 2.70741 0.00118 -0.00097 0.00168 0.00071 2.70813 R32 2.67829 -0.00161 0.00077 -0.00025 0.00052 2.67880 R33 2.89605 0.00176 0.00037 0.00195 0.00231 2.89837 R34 2.07289 -0.00001 0.00025 0.00031 0.00055 2.07345 R35 2.91104 0.00040 0.00041 0.00033 0.00073 2.91177 R36 2.88353 0.00110 -0.00003 0.00025 0.00021 2.88375 R37 2.07159 0.00001 -0.00006 -0.00049 -0.00055 2.07105 R38 2.87488 0.00162 -0.00005 0.00001 -0.00004 2.87484 R39 2.68135 0.00011 -0.00005 -0.00005 -0.00010 2.68125 R40 2.08144 -0.00012 0.00009 0.00028 0.00038 2.08182 R41 1.83621 -0.00008 -0.00014 0.00011 -0.00003 1.83618 R42 2.91421 -0.00017 -0.00110 -0.00115 -0.00223 2.91198 R43 2.91312 -0.00014 -0.00148 -0.00245 -0.00391 2.90920 R44 2.07096 -0.00007 0.00024 -0.00028 -0.00004 2.07092 R45 2.72438 -0.00142 0.00032 0.00064 0.00096 2.72533 R46 2.88303 0.00384 -0.00011 -0.00047 -0.00058 2.88244 R47 2.66735 -0.00012 0.00004 -0.00006 -0.00002 2.66733 R48 2.08815 0.00008 -0.00008 0.00037 0.00029 2.08844 R49 2.70415 0.00002 0.00015 0.00026 0.00042 2.70457 R50 2.08115 -0.00009 0.00022 0.00017 0.00039 2.08154 R51 2.69201 0.00100 -0.00117 0.00026 -0.00090 2.69111 R52 2.07682 -0.00013 0.00011 -0.00028 -0.00016 2.07665 R53 2.08430 -0.00042 0.00027 0.00011 0.00037 2.08467 R54 1.83794 -0.00005 -0.00008 0.00013 0.00006 1.83800 R55 2.72648 0.00016 0.00040 0.00019 0.00059 2.72708 R56 2.87123 0.00094 -0.00037 0.00118 0.00081 2.87204 R57 2.07687 0.00018 0.00014 0.00026 0.00039 2.07726 R58 2.90608 -0.00037 -0.00029 -0.00119 -0.00148 2.90459 R59 2.69019 -0.00023 0.00121 0.00042 0.00163 2.69182 R60 2.06953 0.00036 -0.00003 0.00035 0.00032 2.06985 R61 2.92855 -0.00054 -0.00089 -0.00093 -0.00182 2.92673 R62 2.86451 -0.00040 -0.00063 0.00048 -0.00015 2.86436 R63 2.07054 -0.00024 0.00033 0.00034 0.00066 2.07120 R64 2.88379 0.00273 0.00148 0.00201 0.00350 2.88729 R65 2.72141 0.00039 0.00030 -0.00075 -0.00045 2.72095 R66 2.06594 0.00004 0.00014 0.00010 0.00023 2.06618 R67 1.83838 0.00010 -0.00022 0.00018 -0.00004 1.83834 R68 1.82928 0.00011 0.00002 0.00022 0.00024 1.82952 R69 1.83082 0.00101 0.00023 -0.00077 -0.00053 1.83029 R70 2.64698 -0.00114 0.00033 -0.00195 -0.00163 2.64535 R71 2.67181 0.00108 0.00141 0.00235 0.00376 2.67557 R72 2.08276 -0.00019 -0.00053 -0.00076 -0.00129 2.08147 R73 2.07805 -0.00039 0.00023 -0.00041 -0.00018 2.07787 R74 2.89543 0.00130 0.00026 0.00032 0.00056 2.89599 R75 2.67866 -0.00292 -0.00080 0.00047 -0.00032 2.67834 R76 2.08054 -0.00042 -0.00010 0.00015 0.00006 2.08060 R77 1.83489 -0.00011 0.00019 -0.00005 0.00014 1.83502 R78 2.66354 0.00010 0.00092 0.00066 0.00158 2.66512 R79 2.09178 -0.00041 -0.00043 -0.00070 -0.00113 2.09065 R80 2.70792 0.00020 0.00200 0.00186 0.00385 2.71177 R81 2.07825 0.00003 -0.00029 -0.00046 -0.00075 2.07751 R82 2.07188 -0.00000 -0.00018 -0.00019 -0.00036 2.07152 R83 1.83771 -0.00012 -0.00023 0.00069 0.00047 1.83817 R84 2.68346 0.00149 0.00023 0.00237 0.00261 2.68607 R85 2.07526 -0.00016 -0.00011 -0.00001 -0.00012 2.07514 R86 1.85178 -0.00042 0.00015 0.00032 0.00047 1.85225 R87 1.83750 -0.00080 -0.00137 -0.00139 -0.00276 1.83475 R88 1.85038 0.00003 -0.00007 0.00056 0.00049 1.85087 R89 1.83002 0.00030 0.00003 0.00062 0.00065 1.83067 R90 1.83462 -0.00010 0.00007 0.00003 0.00010 1.83471 A1 1.81469 -0.00067 -0.00122 0.00057 -0.00065 1.81404 A2 2.00725 0.00139 -0.00024 -0.00002 -0.00025 2.00701 A3 1.92487 -0.00178 0.00079 -0.00123 -0.00043 1.92443 A4 1.93210 0.00201 0.00008 -0.00085 -0.00077 1.93133 A5 1.90087 -0.00186 0.00006 0.00129 0.00135 1.90222 A6 1.88194 0.00068 0.00049 0.00031 0.00079 1.88273 A7 2.00680 -0.00053 -0.00059 0.00074 0.00017 2.00697 A8 1.99246 -0.00825 0.00437 -0.00058 0.00378 1.99624 A9 1.87834 0.00361 -0.00110 0.00213 0.00103 1.87937 A10 1.76440 0.00569 -0.00114 -0.00055 -0.00170 1.76270 A11 1.89653 -0.00112 0.00030 -0.00126 -0.00096 1.89556 A12 1.92220 0.00070 -0.00201 -0.00078 -0.00279 1.91941 A13 2.06666 -0.00493 -0.00066 -0.00009 -0.00076 2.06590 A14 1.99155 -0.00124 0.00008 -0.00113 -0.00105 1.99050 A15 1.92286 0.00081 -0.00006 0.00072 0.00066 1.92352 A16 1.86985 -0.00016 -0.00005 -0.00174 -0.00179 1.86806 A17 1.95014 0.00012 0.00027 -0.00085 -0.00059 1.94956 A18 1.87684 0.00094 -0.00069 0.00379 0.00310 1.87994 A19 1.84412 -0.00043 0.00045 -0.00072 -0.00027 1.84385 A20 2.05845 -0.00009 -0.00460 0.00090 -0.00367 2.05478 A21 1.98849 -0.01322 0.00060 0.00645 0.00704 1.99553 A22 1.88073 0.00549 -0.00065 0.00129 0.00063 1.88136 A23 1.89065 0.00059 -0.00088 -0.00355 -0.00443 1.88622 A24 1.93142 0.00290 0.00058 0.00025 0.00081 1.93223 A25 1.88331 0.00569 -0.00045 -0.00347 -0.00391 1.87940 A26 1.88655 -0.00110 0.00080 -0.00142 -0.00061 1.88594 A27 1.81378 -0.00265 0.00053 0.00033 0.00085 1.81462 A28 1.96553 0.00508 0.00195 0.00167 0.00362 1.96914 A29 1.93016 -0.00240 -0.00147 -0.00170 -0.00317 1.92700 A30 1.93858 0.00146 -0.00089 0.00062 -0.00028 1.93830 A31 1.92405 -0.00096 -0.00002 -0.00102 -0.00104 1.92302 A32 1.89140 -0.00065 -0.00011 0.00005 -0.00007 1.89133 A33 1.91225 0.00064 -0.00010 0.00209 0.00200 1.91425 A34 1.95631 -0.00018 -0.00505 0.00209 -0.00297 1.95334 A35 1.91698 -0.00033 -0.00156 0.00008 -0.00148 1.91551 A36 1.96019 -0.00052 0.00181 -0.00201 -0.00020 1.95999 A37 1.85948 0.00004 -0.00225 0.00126 -0.00100 1.85848 A38 1.85509 0.00034 0.00741 -0.00369 0.00371 1.85880 A39 1.88591 0.00009 0.00013 0.00062 0.00075 1.88666 A40 1.92479 -0.00127 -0.00115 0.00241 0.00129 1.92608 A41 1.98947 0.00344 0.00009 -0.00081 -0.00073 1.98874 A42 1.83888 -0.00029 -0.00091 0.00059 -0.00031 1.83857 A43 1.85106 -0.00245 0.00302 0.00003 0.00304 1.85410 A44 1.94141 0.00073 -0.00164 0.00031 -0.00134 1.94007 A45 1.92013 -0.00008 0.00044 -0.00255 -0.00211 1.91802 A46 2.02549 0.00289 -0.00224 0.00404 0.00180 2.02729 A47 2.03627 -0.00045 -0.00085 -0.00055 -0.00139 2.03488 A48 1.92908 -0.00096 0.00025 0.00010 0.00034 1.92942 A49 1.92817 0.00010 -0.00046 -0.00063 -0.00109 1.92707 A50 1.87256 0.00035 0.00012 -0.00021 -0.00008 1.87248 A51 1.92084 0.00120 -0.00015 0.00047 0.00032 1.92116 A52 1.88922 -0.00035 -0.00050 0.00020 -0.00031 1.88891 A53 1.92304 -0.00038 0.00076 0.00008 0.00084 1.92388 A54 1.86309 -0.00322 0.00461 -0.00428 0.00034 1.86342 A55 2.03652 0.00439 -0.00393 -0.00048 -0.00440 2.03211 A56 1.98569 0.00261 0.00023 0.00334 0.00356 1.98925 A57 1.88888 -0.00352 0.00031 -0.00419 -0.00387 1.88501 A58 1.92514 0.00025 0.00144 0.00088 0.00233 1.92747 A59 1.92040 -0.00002 -0.00119 0.00010 -0.00108 1.91932 A60 1.82161 -0.00178 -0.00112 -0.00103 -0.00216 1.81945 A61 1.92156 0.00272 0.00030 0.00109 0.00140 1.92296 A62 1.96425 0.00051 -0.00012 -0.00078 -0.00090 1.96335 A63 1.94917 -0.00379 -0.00005 0.00149 0.00143 1.95060 A64 1.83712 0.00085 -0.00058 -0.00031 -0.00089 1.83623 A65 1.97767 0.00258 -0.00054 -0.00304 -0.00358 1.97409 A66 1.85396 -0.00051 0.00059 0.00096 0.00155 1.85551 A67 1.87066 0.00044 0.00079 0.00205 0.00284 1.87350 A68 1.92627 -0.00078 0.00045 -0.00109 -0.00064 1.92563 A69 1.88451 0.00053 0.00048 0.00112 0.00161 1.88611 A70 1.87984 0.00025 -0.00009 0.00035 0.00026 1.88009 A71 1.95610 0.00005 -0.00046 -0.00062 -0.00108 1.95502 A72 1.88322 0.00026 -0.00045 0.00021 -0.00024 1.88298 A73 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-0.00031 0.00009 0.00034 0.00043 2.99610 D143 0.87049 0.00028 -0.00051 0.00133 0.00082 0.87131 D144 -1.23340 0.00014 0.00032 0.00146 0.00177 -1.23163 D145 -3.08544 -0.00107 -0.00831 0.01019 0.00186 -3.08358 D146 1.09560 -0.00145 -0.01109 0.01028 -0.00082 1.09478 D147 -1.00351 -0.00145 -0.01037 0.01036 -0.00002 -1.00353 D148 -1.00031 0.00087 -0.00924 0.01096 0.00170 -0.99862 D149 -3.10246 0.00050 -0.01203 0.01105 -0.00099 -3.10344 D150 1.08163 0.00049 -0.01131 0.01112 -0.00019 1.08143 D151 1.12541 -0.00005 -0.01066 0.01152 0.00085 1.12626 D152 -0.97673 -0.00043 -0.01344 0.01161 -0.00183 -0.97856 D153 -3.07583 -0.00043 -0.01273 0.01169 -0.00104 -3.07687 D154 3.03239 -0.00126 0.01106 -0.01144 -0.00038 3.03200 D155 -1.05055 -0.00197 0.01211 -0.01417 -0.00206 -1.05261 D156 0.96057 -0.00110 0.01109 -0.01171 -0.00063 0.95994 D157 0.96935 0.00053 0.00800 -0.01080 -0.00278 0.96657 D158 -3.11358 -0.00018 0.00905 -0.01353 -0.00446 -3.11805 D159 -1.10246 0.00069 0.00803 -0.01106 -0.00303 -1.10549 D160 -1.12515 -0.00022 0.01114 -0.01367 -0.00254 -1.12769 D161 1.07510 -0.00093 0.01219 -0.01639 -0.00421 1.07088 D162 3.08622 -0.00007 0.01116 -0.01393 -0.00278 3.08344 D163 0.96701 -0.00042 0.00392 -0.00361 0.00031 0.96732 D164 3.06542 0.00058 0.00254 -0.00592 -0.00338 3.06205 D165 -1.13686 -0.00045 0.00233 -0.00561 -0.00328 -1.14014 D166 -1.04861 -0.00033 0.00201 -0.00363 -0.00163 -1.05024 D167 3.04487 -0.00043 0.00255 -0.00456 -0.00200 3.04286 D168 1.03978 -0.00000 0.00172 -0.00452 -0.00280 1.03698 D169 3.09979 -0.00039 0.00306 -0.00256 0.00049 3.10029 D170 0.91009 -0.00049 0.00361 -0.00349 0.00012 0.91020 D171 -1.09501 -0.00007 0.00277 -0.00345 -0.00068 -1.09568 D172 0.96480 -0.00017 0.00281 -0.00225 0.00055 0.96535 D173 -1.22491 -0.00027 0.00335 -0.00318 0.00018 -1.22474 D174 3.05318 0.00016 0.00252 -0.00314 -0.00062 3.05257 D175 -2.80590 0.00022 -0.00747 0.00905 0.00158 -2.80433 D176 -0.68531 -0.00011 -0.00855 0.00658 -0.00198 -0.68729 D177 1.42525 -0.00002 -0.00802 0.00674 -0.00128 1.42397 D178 -1.55426 0.00017 0.00499 -0.00098 0.00401 -1.55024 D179 2.68414 -0.00019 0.00403 -0.00206 0.00196 2.68610 D180 0.61697 0.00005 0.00402 -0.00234 0.00168 0.61865 D181 -2.72276 0.00242 0.01619 -0.00408 0.01211 -2.71065 D182 -0.61137 0.00082 0.01531 -0.00710 0.00821 -0.60315 D183 1.47872 0.00078 0.01527 -0.00642 0.00885 1.48757 D184 1.03539 -0.00046 0.00582 -0.00491 0.00091 1.03629 D185 -3.06907 0.00127 0.00795 -0.00611 0.00183 -3.06723 D186 -1.03523 0.00029 0.00774 -0.00592 0.00180 -1.03343 D187 0.92513 0.00047 -0.00131 -0.00597 -0.00728 0.91785 D188 3.04320 0.00030 0.00029 -0.00682 -0.00653 3.03667 D189 -1.21871 0.00002 -0.00005 -0.00525 -0.00530 -1.22400 D190 -1.19499 -0.00009 -0.00082 -0.00707 -0.00789 -1.20288 D191 0.92308 -0.00026 0.00078 -0.00792 -0.00714 0.91594 D192 2.94436 -0.00054 0.00044 -0.00635 -0.00591 2.93845 D193 3.03257 0.00046 -0.00126 -0.00621 -0.00746 3.02511 D194 -1.13254 0.00030 0.00034 -0.00705 -0.00671 -1.13925 D195 0.88874 0.00002 0.00001 -0.00548 -0.00548 0.88326 D196 -0.90568 -0.00047 -0.00130 0.00765 0.00635 -0.89933 D197 -3.08769 -0.00042 -0.00343 0.00410 0.00068 -3.08701 D198 1.11530 0.00037 -0.00046 0.00922 0.00876 1.12406 D199 -3.10569 -0.00065 -0.00297 0.01100 0.00803 -3.09766 D200 0.99549 -0.00059 -0.00510 0.00746 0.00236 0.99785 D201 -1.08471 0.00019 -0.00213 0.01257 0.01045 -1.07427 D202 1.15234 -0.00021 -0.00131 0.01014 0.00883 1.16117 D203 -1.02967 -0.00016 -0.00344 0.00660 0.00316 -1.02651 D204 -3.10987 0.00063 -0.00048 0.01171 0.01124 -3.09863 D205 -1.51744 0.00007 0.02319 -0.00387 0.01931 -1.49813 D206 0.66034 0.00035 0.02431 -0.00278 0.02156 0.68189 D207 2.72658 -0.00060 0.02346 -0.00514 0.01832 2.74489 D208 -0.94523 0.00016 0.00042 0.00119 0.00162 -0.94361 D209 -3.13715 -0.00129 -0.00130 -0.00262 -0.00393 -3.14108 D210 1.08323 -0.00001 0.00057 0.00013 0.00070 1.08393 D211 -3.00896 0.00063 0.00259 0.00255 0.00514 -3.00381 D212 1.08231 -0.00082 0.00086 -0.00127 -0.00041 1.08190 D213 -0.98050 0.00047 0.00273 0.00149 0.00423 -0.97627 D214 1.17692 0.00042 0.00116 0.00211 0.00328 1.18019 D215 -1.01501 -0.00103 -0.00056 -0.00171 -0.00227 -1.01728 D216 -3.07781 0.00025 0.00131 0.00105 0.00236 -3.07545 D217 1.28439 -0.00125 -0.00757 -0.00888 -0.01646 1.26793 D218 -0.83138 -0.00055 -0.00707 -0.00900 -0.01608 -0.84746 D219 -2.90042 -0.00083 -0.00821 -0.01025 -0.01847 -2.91889 D220 -2.89071 -0.00044 -0.01020 -0.01082 -0.02102 -2.91173 D221 1.27670 0.00025 -0.00970 -0.01094 -0.02064 1.25607 D222 -0.79234 -0.00003 -0.01084 -0.01219 -0.02303 -0.81537 D223 -0.80461 -0.00035 -0.00763 -0.00924 -0.01686 -0.82147 D224 -2.92038 0.00034 -0.00713 -0.00935 -0.01648 -2.93686 D225 1.29376 0.00006 -0.00827 -0.01061 -0.01887 1.27489 D226 1.01522 0.00025 -0.00230 0.00400 0.00170 1.01692 D227 -3.10529 -0.00022 0.00195 0.00802 0.00998 -3.09531 D228 -1.01303 -0.00019 -0.00193 0.00499 0.00306 -1.00997 D229 -3.11098 0.00092 -0.00236 0.00610 0.00374 -3.10724 D230 -0.94830 0.00045 0.00189 0.01013 0.01202 -0.93628 D231 1.14396 0.00048 -0.00199 0.00709 0.00510 1.14906 D232 -1.06617 0.00013 -0.00201 0.00536 0.00335 -1.06281 D233 1.09651 -0.00033 0.00224 0.00939 0.01163 1.10815 D234 -3.09442 -0.00031 -0.00164 0.00636 0.00471 -3.08970 D235 1.35108 -0.00003 0.02856 -0.02509 0.00347 1.35454 D236 -0.80032 0.00066 0.02830 -0.02535 0.00295 -0.79737 D237 -2.88783 0.00042 0.02862 -0.02514 0.00348 -2.88435 D238 -0.99646 0.00069 0.00233 0.00319 0.00552 -0.99094 D239 1.10605 0.00058 0.00188 0.00130 0.00318 1.10924 D240 -3.08470 0.00047 0.00233 0.00273 0.00506 -3.07964 D241 3.10353 -0.00072 -0.00587 -0.00250 -0.00837 3.09516 D242 1.02816 -0.00038 -0.00868 -0.00334 -0.01201 1.01615 D243 -1.07726 0.00026 -0.00751 -0.00154 -0.00905 -1.08631 D244 0.90611 -0.00071 -0.00551 -0.00570 -0.01121 0.89490 D245 -1.27273 0.00028 -0.00417 -0.00273 -0.00690 -1.27963 D246 2.93978 -0.00019 -0.00496 -0.00409 -0.00905 2.93073 D247 3.09240 -0.00025 -0.00357 -0.00385 -0.00741 3.08499 D248 0.91356 0.00074 -0.00224 -0.00088 -0.00311 0.91045 D249 -1.15712 0.00027 -0.00302 -0.00224 -0.00526 -1.16237 D250 -1.13546 -0.00137 -0.00669 -0.00891 -0.01559 -1.15105 D251 2.96888 -0.00038 -0.00535 -0.00594 -0.01129 2.95760 D252 0.89820 -0.00086 -0.00614 -0.00729 -0.01343 0.88477 D253 1.70764 -0.00238 -0.02133 -0.04171 -0.06305 1.64459 D254 -0.46054 -0.00222 -0.02286 -0.04583 -0.06869 -0.52923 D255 -2.49564 -0.00222 -0.02189 -0.04302 -0.06490 -2.56054 D256 1.92016 -0.00080 -0.00346 0.00684 0.00339 1.92355 D257 -0.21344 -0.00096 -0.00696 0.00350 -0.00346 -0.21690 D258 -2.30314 -0.00125 -0.00439 0.00538 0.00099 -2.30215 D259 -2.98963 0.00004 0.00624 -0.00071 0.00553 -2.98410 D260 -0.89431 -0.00050 0.00724 0.00038 0.00762 -0.88670 D261 1.21435 0.00026 0.00670 -0.00040 0.00630 1.22064 D262 1.03901 0.00059 -0.01143 0.00681 -0.00461 1.03440 D263 -3.07474 -0.00009 -0.01246 0.00426 -0.00821 -3.08294 D264 -1.00184 0.00042 -0.01206 0.00490 -0.00716 -1.00900 Item Value Threshold Converged? Maximum Force 0.013216 0.002500 NO RMS Force 0.001555 0.001667 YES Maximum Displacement 0.148657 0.010000 NO RMS Displacement 0.030480 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107465 0.526211 1.652756 2 6 0 -0.651785 -0.809960 1.456566 3 8 0 0.830653 0.697737 0.421396 4 6 0 -0.794655 1.758114 1.934305 5 8 0 -1.913359 -0.898516 2.142312 6 6 0 0.073848 -2.038998 2.018979 7 6 0 1.781842 1.714160 0.347996 8 6 0 -2.072508 1.431148 2.716053 9 8 0 -0.035160 2.792550 2.569845 10 6 0 -2.759094 0.213691 2.094772 11 8 0 1.439605 -2.140178 1.634591 12 8 0 2.829043 1.150021 -0.442997 13 6 0 1.225429 3.018231 -0.305688 14 8 0 -2.938381 2.549195 2.805712 15 8 0 -3.133695 0.597338 0.779392 16 6 0 1.795749 -3.289287 0.919959 17 6 0 3.989128 1.963912 -0.644685 18 6 0 2.284620 3.667010 -1.192253 19 8 0 0.058286 2.732235 -1.068451 20 6 0 -4.002557 -0.299620 0.076353 21 8 0 1.464423 -3.236865 -0.457341 22 6 0 3.305226 -3.503064 1.087799 23 6 0 3.668754 3.470175 -0.592439 24 6 0 5.130816 1.561876 0.284634 25 8 0 1.957474 5.040172 -1.335629 26 6 0 -3.708980 -0.162022 -1.430104 27 6 0 -5.470217 0.075621 0.350539 28 6 0 2.151775 -2.244073 -1.245890 29 6 0 4.045402 -2.380779 0.367224 30 8 0 3.645544 -3.558118 2.456542 31 8 0 4.583594 4.223698 -1.394680 32 8 0 5.686130 0.349181 -0.214344 33 8 0 -4.624725 -0.997586 -2.168888 34 6 0 -2.299442 -0.556308 -1.839487 35 6 0 -6.409806 -0.776299 -0.517742 36 8 0 -5.796637 -0.002208 1.734900 37 6 0 3.687076 -2.402555 -1.117890 38 6 0 1.724197 -2.453347 -2.684948 39 8 0 5.460632 -2.475939 0.614785 40 6 0 -5.983032 -0.711323 -1.988173 41 8 0 -1.999633 -1.852010 -1.353795 42 8 0 -7.768832 -0.412041 -0.347011 43 8 0 4.369144 -1.435513 -1.885106 44 8 0 0.370674 -2.010674 -2.861758 45 8 0 -6.354453 0.582543 -2.444630 46 1 0 0.826757 0.437834 2.481248 47 1 0 -0.826998 -0.937519 0.387639 48 1 0 -1.092400 2.164091 0.966337 49 1 0 -0.483245 -2.928529 1.706662 50 1 0 0.039126 -1.983111 3.115082 51 1 0 2.157071 1.962824 1.354127 52 1 0 -1.815304 1.151350 3.748858 53 1 0 -0.100152 2.667704 3.529881 54 1 0 -3.645905 -0.072849 2.665297 55 1 0 0.985698 3.714444 0.508337 56 1 0 -3.521985 2.514471 2.030208 57 1 0 1.245865 -4.160704 1.296996 58 1 0 4.313173 1.753508 -1.670274 59 1 0 2.263192 3.156820 -2.168409 60 1 0 -0.244294 3.589508 -1.411466 61 1 0 -3.790898 -1.331477 0.378740 62 1 0 3.544909 -4.457983 0.585750 63 1 0 3.675279 3.853898 0.440047 64 1 0 4.754893 1.445408 1.310663 65 1 0 5.899517 2.353070 0.293146 66 1 0 2.717787 5.444313 -1.787954 67 1 0 -3.856978 0.888024 -1.719631 68 1 0 -5.601119 1.130004 0.084335 69 1 0 1.871619 -1.235695 -0.920354 70 1 0 3.741568 -1.424230 0.801002 71 1 0 4.601256 -3.379229 2.487728 72 1 0 5.349172 4.466403 -0.854046 73 1 0 6.124107 -0.153946 0.487882 74 1 0 -2.250004 -0.519208 -2.939218 75 1 0 -1.603896 0.201677 -1.451278 76 1 0 -6.303659 -1.828814 -0.212532 77 1 0 -6.049331 -0.916889 1.940922 78 1 0 3.956296 -3.399416 -1.515059 79 1 0 1.816400 -3.520831 -2.931103 80 1 0 2.394574 -1.873935 -3.330339 81 1 0 5.809640 -3.185523 0.048337 82 1 0 -6.512524 -1.479124 -2.567809 83 1 0 -1.102317 -2.074343 -1.679562 84 1 0 -7.984924 0.227882 -1.044480 85 1 0 4.802512 -0.797228 -1.281710 86 1 0 0.079578 -2.286381 -3.743645 87 1 0 -6.142179 0.628466 -3.390916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1006797 0.0473960 0.0413886 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.3179974363 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32576417 A.U. after 11 cycles Convg = 0.3878D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009121466 RMS 0.001386711 Step number 58 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 1.94D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -107.52671 0.00031 0.00164 0.00267 0.00303 Eigenvalues --- 0.00346 0.00389 0.00464 0.00530 0.00559 Eigenvalues --- 0.00666 0.00721 0.00728 0.00836 0.00929 Eigenvalues --- 0.00968 0.01054 0.01167 0.01230 0.01304 Eigenvalues --- 0.01312 0.01319 0.01330 0.01344 0.01378 Eigenvalues --- 0.01390 0.01420 0.01464 0.01647 0.01722 Eigenvalues --- 0.01957 0.02369 0.02486 0.02630 0.02815 Eigenvalues --- 0.02896 0.02994 0.03063 0.03130 0.03287 Eigenvalues --- 0.03390 0.03606 0.04023 0.04119 0.04231 Eigenvalues --- 0.04340 0.04426 0.04477 0.04571 0.04580 Eigenvalues --- 0.04648 0.04694 0.04752 0.04830 0.04855 Eigenvalues --- 0.04892 0.04948 0.04987 0.05022 0.05092 Eigenvalues --- 0.05165 0.05228 0.05277 0.05338 0.05406 Eigenvalues --- 0.05495 0.05590 0.05707 0.05772 0.05897 Eigenvalues --- 0.05921 0.05978 0.05986 0.06067 0.06128 Eigenvalues --- 0.06186 0.06250 0.06375 0.06455 0.06554 Eigenvalues --- 0.06588 0.06633 0.06698 0.06856 0.06860 Eigenvalues --- 0.06939 0.06969 0.07031 0.07107 0.07202 Eigenvalues --- 0.07322 0.07393 0.07557 0.07753 0.08011 Eigenvalues --- 0.08113 0.08391 0.08715 0.09003 0.09094 Eigenvalues --- 0.09335 0.09725 0.10366 0.10509 0.10673 Eigenvalues --- 0.10896 0.11152 0.11223 0.11318 0.11638 Eigenvalues --- 0.11738 0.11871 0.12672 0.13268 0.13708 Eigenvalues --- 0.13750 0.13958 0.14327 0.14811 0.15368 Eigenvalues --- 0.15553 0.15848 0.15930 0.16004 0.16012 Eigenvalues --- 0.16029 0.16044 0.16054 0.16104 0.16200 Eigenvalues --- 0.16227 0.16383 0.16476 0.16665 0.16790 Eigenvalues --- 0.17057 0.17111 0.17317 0.17690 0.17833 Eigenvalues --- 0.18225 0.18543 0.18698 0.19029 0.19260 Eigenvalues --- 0.19602 0.19686 0.19947 0.20138 0.20370 Eigenvalues --- 0.20991 0.21409 0.21780 0.22326 0.22584 Eigenvalues --- 0.23351 0.23958 0.24565 0.25262 0.25539 Eigenvalues --- 0.26030 0.26204 0.26509 0.26585 0.26790 Eigenvalues --- 0.26994 0.27013 0.27122 0.27325 0.27557 Eigenvalues --- 0.27636 0.27722 0.27972 0.28449 0.28708 Eigenvalues --- 0.29174 0.30381 0.31856 0.32163 0.33979 Eigenvalues --- 0.34158 0.34203 0.34214 0.34257 0.34280 Eigenvalues --- 0.34292 0.34311 0.34321 0.34341 0.34369 Eigenvalues --- 0.34390 0.34422 0.34427 0.34430 0.34485 Eigenvalues --- 0.34514 0.34518 0.34570 0.34597 0.34604 Eigenvalues --- 0.34628 0.34677 0.34731 0.34775 0.34820 Eigenvalues --- 0.34914 0.35370 0.36245 0.36792 0.37420 Eigenvalues --- 0.37660 0.38011 0.38038 0.38460 0.38808 Eigenvalues --- 0.38979 0.39104 0.39270 0.40092 0.40791 Eigenvalues --- 0.41014 0.41174 0.41302 0.41405 0.41490 Eigenvalues --- 0.41592 0.41698 0.41766 0.42035 0.42235 Eigenvalues --- 0.42548 0.42748 0.44691 0.47097 0.49663 Eigenvalues --- 0.50711 0.51075 0.51143 0.51214 0.51255 Eigenvalues --- 0.51339 0.51360 0.51389 0.51447 0.51462 Eigenvalues --- 0.51570 0.51645 0.52263 0.53062 0.57019 Eigenvalues --- 0.74249 0.84212 2.37207 7.00523 15.62489 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 107.526709 Eigenvector: 1 R1 -0.03017 R2 0.03395 R3 -0.01249 R4 -0.01689 R5 -0.00306 R6 -0.03399 R7 -0.01370 R8 0.01594 R9 0.02608 R10 0.01175 R11 -0.01837 R12 -0.06499 R13 0.01761 R14 -0.00632 R15 -0.00374 R16 -0.03578 R17 -0.00751 R18 0.01549 R19 0.06664 R20 0.03036 R21 -0.00951 R22 -0.00279 R23 -0.03309 R24 0.02084 R25 -0.10105 R26 -0.03457 R27 -0.04124 R28 0.00965 R29 -0.01291 R30 0.00284 R31 -0.02553 R32 0.07793 R33 -0.01304 R34 0.01063 R35 0.01773 R36 0.01921 R37 -0.01782 R38 -0.04127 R39 -0.00520 R40 0.01167 R41 0.00436 R42 -0.03793 R43 -0.07481 R44 -0.00785 R45 0.04091 R46 -0.03257 R47 -0.00351 R48 0.00656 R49 0.00694 R50 0.01278 R51 -0.01686 R52 -0.00394 R53 0.02541 R54 0.00067 R55 0.01938 R56 0.01388 R57 -0.00211 R58 -0.01521 R59 0.02348 R60 -0.00695 R61 -0.02439 R62 0.02331 R63 0.01701 R64 -0.02620 R65 -0.04437 R66 0.01192 R67 -0.00523 R68 0.00290 R69 -0.01589 R70 0.01808 R71 0.06109 R72 -0.01196 R73 0.00551 R74 -0.03217 R75 0.15156 R76 0.03731 R77 0.00728 R78 0.06305 R79 -0.01711 R80 0.07947 R81 -0.01286 R82 -0.00651 R83 0.04119 R84 -0.02400 R85 0.01626 R86 0.02877 R87 -0.11111 R88 -0.00407 R89 0.00707 R90 0.01381 A1 -0.10972 A2 -0.00197 A3 0.01157 A4 0.09048 A5 -0.01198 A6 0.01877 A7 0.04018 A8 0.02082 A9 -0.01925 A10 0.03101 A11 -0.00867 A12 -0.06750 A13 0.23466 A14 0.00360 A15 0.01836 A16 -0.02043 A17 0.01406 A18 -0.02109 A19 0.00244 A20 -0.04659 A21 -0.08578 A22 -0.03498 A23 0.10007 A24 0.03845 A25 -0.00588 A26 -0.00625 A27 -0.07595 A28 0.02400 A29 0.02358 A30 0.01665 A31 -0.01140 A32 0.01996 A33 -0.02288 A34 -0.00178 A35 0.02701 A36 0.02688 A37 -0.00917 A38 -0.01943 A39 0.00438 A40 0.04340 A41 -0.17034 A42 0.00573 A43 0.13292 A44 -0.01380 A45 -0.00161 A46 0.12107 A47 0.01369 A48 -0.00412 A49 0.01291 A50 -0.00476 A51 -0.04112 A52 0.03158 A53 0.00708 A54 0.02613 A55 -0.23177 A56 -0.04006 A57 0.00565 A58 0.03456 A59 -0.00735 A60 0.00938 A61 -0.00163 A62 -0.01736 A63 0.14205 A64 -0.05334 A65 -0.14308 A66 0.05278 A67 0.02300 A68 0.00880 A69 0.00436 A70 -0.01093 A71 -0.00446 A72 -0.00463 A73 0.00667 A74 0.00348 A75 0.07223 A76 -0.07145 A77 -0.00357 A78 0.03224 A79 -0.04652 A80 0.01952 A81 0.00119 A82 -0.01840 A83 0.01437 A84 -0.00002 A85 -0.00445 A86 -0.00032 A87 0.00837 A88 0.02190 A89 0.01471 A90 -0.02054 A91 -0.02888 A92 0.00669 A93 0.00593 A94 0.14171 A95 -0.00760 A96 -0.06206 A97 -0.06063 A98 -0.01658 A99 0.00297 A100 -0.01903 A101 -0.01720 A102 -0.08356 A103 0.03057 A104 0.06326 A105 -0.00716 A106 0.01609 A107 -0.00232 A108 -0.05463 A109 0.01401 A110 0.04431 A111 -0.01084 A112 0.01001 A113 -0.02790 A114 0.06090 A115 -0.01607 A116 -0.03546 A117 0.01846 A118 -0.00004 A119 0.04704 A120 0.01335 A121 -0.01160 A122 -0.06751 A123 -0.01843 A124 0.03694 A125 0.00594 A126 -0.01277 A127 -0.15742 A128 -0.01401 A129 -0.01487 A130 0.04484 A131 -0.01308 A132 -0.00295 A133 -0.00828 A134 -0.00344 A135 0.02791 A136 -0.09180 A137 0.00461 A138 0.07747 A139 -0.05978 A140 0.04158 A141 0.01858 A142 0.01148 A143 0.04325 A144 -0.00178 A145 -0.06541 A146 0.00528 A147 0.00882 A148 0.09564 A149 -0.00095 A150 -0.01289 A151 -0.02213 A152 -0.06240 A153 0.00316 A154 -0.07501 A155 -0.03316 A156 0.01280 A157 0.01495 A158 0.04284 A159 -0.01169 A160 -0.02876 A161 0.00044 A162 0.23844 A163 -0.03044 A164 -0.05282 A165 -0.04702 D1 -0.05528 D2 -0.14139 D3 -0.05430 D4 -0.02017 D5 -0.10628 D6 -0.01918 D7 0.01229 D8 -0.07382 D9 0.01327 D10 0.01679 D11 0.03733 D12 -0.03217 D13 -0.01161 D14 0.02542 D15 0.02645 D16 -0.08916 D17 -0.05213 D18 -0.05110 D19 -0.03982 D20 -0.00279 D21 -0.00176 D22 0.01470 D23 0.08355 D24 0.01912 D25 0.06054 D26 0.09599 D27 0.06947 D28 -0.02095 D29 0.01449 D30 -0.01202 D31 -0.00065 D32 0.03479 D33 0.00828 D34 -0.09391 D35 -0.10907 D36 -0.04976 D37 0.05203 D38 0.03550 D39 0.04330 D40 0.01230 D41 -0.00423 D42 0.00358 D43 0.01423 D44 -0.00230 D45 0.00550 D46 -0.02080 D47 0.00939 D48 -0.00709 D49 0.00077 D50 0.08775 D51 -0.00922 D52 0.19162 D53 0.11269 D54 0.12322 D55 -0.02154 D56 -0.01307 D57 -0.04135 D58 0.08615 D59 0.04017 D60 0.05328 D61 0.01687 D62 -0.02912 D63 -0.01600 D64 0.02607 D65 -0.01991 D66 -0.00680 D67 -0.01184 D68 0.08506 D69 0.01362 D70 -0.01188 D71 0.08503 D72 0.01359 D73 -0.02652 D74 0.07039 D75 -0.00105 D76 0.00359 D77 0.01474 D78 0.02321 D79 -0.04925 D80 -0.00648 D81 0.05450 D82 0.00890 D83 -0.02318 D84 -0.00100 D85 -0.00613 D86 -0.09641 D87 -0.02907 D88 0.00099 D89 -0.00185 D90 -0.00609 D91 0.01518 D92 0.01235 D93 0.00810 D94 0.01159 D95 0.00875 D96 0.00451 D97 0.00754 D98 -0.01665 D99 0.00100 D100 0.09448 D101 0.05362 D102 0.07842 D103 -0.04117 D104 -0.01510 D105 -0.01479 D106 0.03396 D107 0.02548 D108 0.04362 D109 -0.01698 D110 -0.02546 D111 -0.00732 D112 -0.01076 D113 -0.01924 D114 -0.00110 D115 0.02210 D116 0.03574 D117 0.03220 D118 -0.03709 D119 -0.02345 D120 -0.02699 D121 -0.01952 D122 -0.00588 D123 -0.00942 D124 -0.00754 D125 -0.01743 D126 0.02115 D127 -0.03040 D128 -0.04028 D129 -0.00171 D130 -0.03218 D131 -0.04206 D132 -0.00349 D133 -0.01821 D134 -0.00482 D135 -0.01052 D136 -0.00961 D137 0.00378 D138 -0.00192 D139 -0.00725 D140 0.00615 D141 0.00045 D142 0.00492 D143 -0.00621 D144 -0.00191 D145 0.02251 D146 0.00994 D147 0.02182 D148 -0.00255 D149 -0.01513 D150 -0.00324 D151 0.01209 D152 -0.00048 D153 0.01140 D154 0.03540 D155 0.05080 D156 0.04145 D157 -0.02932 D158 -0.01393 D159 -0.02327 D160 -0.00484 D161 0.01055 D162 0.00121 D163 0.00094 D164 -0.02047 D165 0.00687 D166 0.00389 D167 0.04736 D168 0.00237 D169 0.00131 D170 0.04479 D171 -0.00020 D172 -0.00609 D173 0.03738 D174 -0.00761 D175 0.01288 D176 -0.00360 D177 -0.00126 D178 0.01019 D179 -0.00698 D180 -0.00158 D181 -0.07537 D182 -0.02903 D183 -0.07560 D184 0.02601 D185 -0.04686 D186 0.00332 D187 -0.03080 D188 -0.01545 D189 -0.00288 D190 -0.00069 D191 0.01466 D192 0.02723 D193 -0.03382 D194 -0.01847 D195 -0.00590 D196 0.02130 D197 -0.03321 D198 -0.03246 D199 0.06166 D200 0.00715 D201 0.00790 D202 0.03045 D203 -0.02406 D204 -0.02330 D205 0.01097 D206 -0.00023 D207 0.01618 D208 0.01529 D209 0.06068 D210 0.02648 D211 -0.02047 D212 0.02492 D213 -0.00928 D214 -0.01033 D215 0.03506 D216 0.00086 D217 0.04193 D218 0.01061 D219 0.01470 D220 0.02490 D221 -0.00641 D222 -0.00232 D223 0.02559 D224 -0.00572 D225 -0.00163 D226 0.01040 D227 0.02951 D228 0.00380 D229 0.01508 D230 0.03420 D231 0.00848 D232 0.00734 D233 0.02645 D234 0.00074 D235 -0.01271 D236 -0.03540 D237 0.00078 D238 -0.03065 D239 0.01041 D240 -0.00789 D241 0.03595 D242 -0.00841 D243 0.00379 D244 0.00840 D245 -0.01679 D246 -0.00103 D247 -0.03308 D248 -0.05827 D249 -0.04251 D250 0.02240 D251 -0.00280 D252 0.01296 D253 0.08519 D254 0.05904 D255 0.06326 D256 0.02816 D257 0.02828 D258 0.05601 D259 -0.01234 D260 0.03399 D261 -0.01703 D262 -0.01278 D263 -0.01578 D264 -0.02029 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.13338 -1.12621 0.22151 -1.22868 Cosine: 0.895 > 0.710 Length: 1.168 GDIIS step was calculated using 4 of the last 16 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.892 Iteration 1 RMS(Cart)= 0.10564120 RMS(Int)= 0.00791215 Iteration 2 RMS(Cart)= 0.01012900 RMS(Int)= 0.00039006 Iteration 3 RMS(Cart)= 0.00038488 RMS(Int)= 0.00009176 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00009176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92774 -0.00079 0.00226 -0.00107 0.00120 2.92893 R2 2.71797 -0.00263 -0.00159 -0.00195 -0.00354 2.71443 R3 2.93406 0.00023 -0.00174 -0.00119 -0.00290 2.93116 R4 2.08006 0.00043 0.00088 0.00080 0.00168 2.08174 R5 2.71862 -0.00077 0.00082 -0.00076 0.00006 2.71867 R6 2.89898 -0.00076 0.00057 -0.00043 0.00014 2.89913 R7 2.06108 0.00004 0.00016 0.00057 0.00073 2.06181 R8 2.63430 -0.00055 0.00375 0.00053 0.00428 2.63858 R9 2.89748 -0.00006 0.00143 -0.00265 -0.00123 2.89624 R10 2.70620 -0.00018 0.00024 -0.00011 0.00012 2.70633 R11 2.06182 0.00050 0.00051 0.00050 0.00100 2.06283 R12 2.64192 0.00184 0.00009 0.00095 0.00099 2.64292 R13 2.68799 -0.00088 -0.00327 -0.00236 -0.00563 2.68236 R14 2.06937 0.00041 0.00169 0.00052 0.00221 2.07158 R15 2.07506 -0.00001 -0.00089 0.00050 -0.00039 2.07467 R16 2.69943 -0.00052 -0.00020 -0.00121 -0.00140 2.69804 R17 2.95033 -0.00028 -0.00078 -0.00160 -0.00239 2.94794 R18 2.08293 -0.00058 -0.00063 -0.00006 -0.00069 2.08224 R19 2.89047 -0.00092 0.00204 -0.00169 0.00035 2.89083 R20 2.67769 -0.00190 -0.00158 0.00002 -0.00156 2.67613 R21 2.07967 -0.00028 -0.00360 -0.00019 -0.00379 2.07588 R22 1.83360 0.00004 0.00029 -0.00026 0.00003 1.83362 R23 2.68430 0.00125 0.00557 0.00128 0.00685 2.69115 R24 2.06494 -0.00069 -0.00118 -0.00056 -0.00174 2.06320 R25 2.64426 0.00094 0.00126 -0.00204 -0.00078 2.64347 R26 2.70495 -0.00093 0.00048 -0.00122 -0.00073 2.70421 R27 2.88380 0.00193 -0.00031 -0.00029 -0.00061 2.88319 R28 2.68967 0.00019 0.00183 -0.00004 0.00179 2.69147 R29 2.07424 0.00009 -0.00201 0.00007 -0.00194 2.07231 R30 1.83528 0.00074 0.00152 0.00095 0.00248 1.83776 R31 2.70813 0.00139 0.00485 0.00225 0.00710 2.71522 R32 2.67880 -0.00179 -0.00277 -0.00115 -0.00392 2.67488 R33 2.89837 0.00141 0.00345 0.00104 0.00449 2.90286 R34 2.07345 -0.00014 0.00057 -0.00002 0.00055 2.07400 R35 2.91177 0.00011 -0.00050 0.00154 0.00104 2.91281 R36 2.88375 0.00085 0.00057 0.00103 0.00160 2.88535 R37 2.07105 0.00017 -0.00126 -0.00045 -0.00171 2.06934 R38 2.87484 0.00148 -0.00068 0.00074 0.00006 2.87490 R39 2.68125 0.00014 0.00013 -0.00001 0.00012 2.68138 R40 2.08182 -0.00023 0.00057 -0.00016 0.00042 2.08223 R41 1.83618 -0.00011 0.00027 -0.00022 0.00005 1.83623 R42 2.91198 0.00055 -0.00098 -0.00213 -0.00330 2.90868 R43 2.90920 0.00080 -0.00345 -0.00301 -0.00669 2.90251 R44 2.07092 -0.00009 -0.00086 -0.00056 -0.00142 2.06950 R45 2.72533 -0.00169 0.00013 0.00063 0.00075 2.72608 R46 2.88244 0.00334 -0.00047 -0.00057 -0.00103 2.88142 R47 2.66733 0.00004 -0.00025 0.00070 0.00045 2.66778 R48 2.08844 -0.00008 0.00124 -0.00003 0.00121 2.08965 R49 2.70457 -0.00011 0.00073 -0.00015 0.00058 2.70515 R50 2.08154 -0.00021 0.00009 0.00027 0.00037 2.08191 R51 2.69111 0.00052 0.00307 -0.00126 0.00181 2.69292 R52 2.07665 -0.00001 -0.00072 0.00045 -0.00027 2.07638 R53 2.08467 -0.00060 -0.00018 -0.00012 -0.00030 2.08437 R54 1.83800 -0.00004 0.00028 -0.00028 -0.00000 1.83799 R55 2.72708 -0.00029 -0.00040 -0.00114 -0.00154 2.72554 R56 2.87204 0.00027 0.00276 -0.00119 0.00157 2.87361 R57 2.07726 0.00007 0.00035 0.00004 0.00039 2.07765 R58 2.90459 0.00015 -0.00292 -0.00044 -0.00335 2.90125 R59 2.69182 -0.00045 -0.00057 0.00191 0.00133 2.69316 R60 2.06985 0.00035 0.00052 0.00056 0.00109 2.07094 R61 2.92673 -0.00040 -0.00036 -0.00228 -0.00264 2.92409 R62 2.86436 -0.00069 0.00187 -0.00220 -0.00033 2.86403 R63 2.07120 -0.00053 0.00041 -0.00100 -0.00059 2.07061 R64 2.88729 0.00201 0.00297 0.00079 0.00376 2.89104 R65 2.72095 0.00059 -0.00168 -0.00044 -0.00212 2.71884 R66 2.06618 -0.00019 0.00001 -0.00045 -0.00044 2.06574 R67 1.83834 0.00009 0.00056 -0.00044 0.00012 1.83846 R68 1.82952 -0.00002 0.00028 -0.00027 0.00001 1.82953 R69 1.83029 0.00131 -0.00130 0.00058 -0.00071 1.82957 R70 2.64535 -0.00072 -0.00629 -0.00100 -0.00707 2.63828 R71 2.67557 -0.00023 0.00373 0.00188 0.00561 2.68118 R72 2.08147 0.00001 -0.00087 -0.00048 -0.00135 2.08012 R73 2.07787 -0.00024 -0.00166 0.00008 -0.00158 2.07629 R74 2.89599 0.00095 0.00151 -0.00340 -0.00169 2.89429 R75 2.67834 -0.00300 0.00326 0.00022 0.00348 2.68182 R76 2.08060 -0.00065 0.00122 -0.00012 0.00110 2.08169 R77 1.83502 -0.00010 -0.00065 -0.00013 -0.00078 1.83425 R78 2.66512 -0.00042 0.00040 0.00268 0.00308 2.66820 R79 2.09065 -0.00001 -0.00100 -0.00017 -0.00118 2.08947 R80 2.71177 -0.00092 0.00111 0.00123 0.00233 2.71410 R81 2.07751 0.00020 -0.00049 0.00009 -0.00040 2.07711 R82 2.07152 0.00010 -0.00003 -0.00004 -0.00007 2.07145 R83 1.83817 -0.00034 0.00222 -0.00031 0.00190 1.84008 R84 2.68607 0.00079 0.00513 0.00010 0.00523 2.69130 R85 2.07514 -0.00032 0.00055 -0.00043 0.00012 2.07526 R86 1.85225 -0.00068 -0.00014 -0.00012 -0.00026 1.85199 R87 1.83475 0.00088 -0.00155 -0.00074 -0.00230 1.83245 R88 1.85087 -0.00008 0.00129 -0.00014 0.00115 1.85203 R89 1.83067 -0.00006 0.00126 -0.00060 0.00065 1.83133 R90 1.83471 -0.00017 -0.00018 -0.00005 -0.00023 1.83449 A1 1.81404 0.00070 0.00538 0.00116 0.00662 1.82066 A2 2.00701 0.00071 0.00102 -0.00134 -0.00050 2.00651 A3 1.92443 -0.00120 -0.00602 -0.00120 -0.00721 1.91722 A4 1.93133 0.00118 -0.00062 0.00122 0.00059 1.93192 A5 1.90222 -0.00174 0.00160 0.00007 0.00168 1.90390 A6 1.88273 0.00020 -0.00115 0.00016 -0.00094 1.88179 A7 2.00697 -0.00083 0.00311 -0.00138 0.00149 2.00846 A8 1.99624 -0.00625 -0.01070 -0.00080 -0.01138 1.98485 A9 1.87937 0.00306 0.00766 0.00181 0.00947 1.88883 A10 1.76270 0.00405 0.00022 -0.00214 -0.00191 1.76079 A11 1.89556 -0.00091 -0.00291 0.00315 0.00026 1.89582 A12 1.91941 0.00095 0.00225 -0.00064 0.00163 1.92104 A13 2.06590 -0.00668 0.00205 -0.00299 -0.00094 2.06496 A14 1.99050 -0.00081 -0.00466 -0.00208 -0.00689 1.98362 A15 1.92352 0.00031 0.00376 0.00148 0.00527 1.92879 A16 1.86806 0.00020 -0.00327 -0.00192 -0.00511 1.86296 A17 1.94956 -0.00016 -0.00253 -0.00066 -0.00310 1.94646 A18 1.87994 0.00083 0.00983 0.00282 0.01266 1.89260 A19 1.84385 -0.00029 -0.00289 0.00052 -0.00238 1.84147 A20 2.05478 0.00086 0.00873 -0.00112 0.00726 2.06204 A21 1.99553 -0.00912 0.01153 0.00044 0.01193 2.00747 A22 1.88136 0.00449 0.00386 0.00063 0.00444 1.88580 A23 1.88622 -0.00041 -0.00466 0.00082 -0.00381 1.88242 A24 1.93223 0.00127 -0.00123 -0.00130 -0.00264 1.92959 A25 1.87940 0.00477 -0.00648 0.00019 -0.00627 1.87314 A26 1.88594 -0.00076 -0.00390 -0.00081 -0.00472 1.88122 A27 1.81462 -0.00099 0.00061 0.00158 0.00221 1.81684 A28 1.96914 0.00277 0.00088 -0.00053 0.00037 1.96951 A29 1.92700 -0.00177 -0.00202 -0.00091 -0.00295 1.92405 A30 1.93830 0.00123 0.00360 -0.00030 0.00324 1.94154 A31 1.92302 -0.00094 -0.00273 0.00059 -0.00213 1.92089 A32 1.89133 -0.00038 -0.00041 -0.00035 -0.00077 1.89056 A33 1.91425 0.00077 0.00375 0.00228 0.00583 1.92008 A34 1.95334 0.00019 0.01011 0.00001 0.01027 1.96360 A35 1.91551 -0.00064 0.00134 -0.00085 0.00047 1.91598 A36 1.95999 -0.00084 -0.00598 -0.00258 -0.00857 1.95141 A37 1.85848 0.00017 0.00692 0.00082 0.00770 1.86619 A38 1.85880 0.00031 -0.01671 0.00028 -0.01644 1.84237 A39 1.88666 -0.00001 0.00089 -0.00040 0.00049 1.88715 A40 1.92608 -0.00157 0.00597 0.00171 0.00744 1.93352 A41 1.98874 0.00469 -0.00279 0.00028 -0.00245 1.98629 A42 1.83857 -0.00033 0.00269 0.00129 0.00399 1.84255 A43 1.85410 -0.00352 -0.00393 -0.00489 -0.00875 1.84535 A44 1.94007 0.00098 0.00361 0.00136 0.00496 1.94502 A45 1.91802 -0.00012 -0.00530 0.00045 -0.00486 1.91316 A46 2.02729 -0.00097 0.01059 -0.00227 0.00832 2.03561 A47 2.03488 -0.00082 0.00079 -0.00009 0.00060 2.03549 A48 1.92942 -0.00074 0.00023 0.00051 0.00065 1.93007 A49 1.92707 -0.00018 -0.00090 -0.00003 -0.00090 1.92617 A50 1.87248 0.00040 -0.00101 -0.00023 -0.00121 1.87127 A51 1.92116 0.00137 0.00205 0.00134 0.00342 1.92458 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-0.64559 -0.00007 -0.01252 0.02396 0.01143 -0.63416 D123 -2.79447 0.00009 -0.01257 0.02498 0.01239 -2.78209 D124 1.30675 -0.00066 0.00601 0.01273 0.01877 1.32551 D125 -0.82061 0.00017 0.00976 0.01221 0.02200 -0.79862 D126 -2.88832 -0.00021 0.00652 0.01382 0.02037 -2.86795 D127 -2.73925 -0.00084 0.00254 0.01292 0.01544 -2.72381 D128 1.41657 -0.00001 0.00628 0.01241 0.01867 1.43524 D129 -0.65113 -0.00039 0.00304 0.01401 0.01704 -0.63409 D130 -0.69812 -0.00004 0.00205 0.01496 0.01700 -0.68112 D131 -2.82549 0.00080 0.00579 0.01445 0.02023 -2.80526 D132 1.38999 0.00042 0.00256 0.01605 0.01860 1.40860 D133 1.16041 0.00005 0.00453 -0.00457 -0.00009 1.16032 D134 -3.03419 0.00010 0.00501 -0.00287 0.00210 -3.03209 D135 -0.96101 0.00022 0.00576 -0.00423 0.00151 -0.95949 D136 -3.02082 -0.00000 0.00432 -0.00604 -0.00174 -3.02256 D137 -0.93223 0.00005 0.00480 -0.00434 0.00045 -0.93178 D138 1.14096 0.00017 0.00556 -0.00570 -0.00014 1.14082 D139 -0.88915 -0.00011 0.00507 -0.00637 -0.00132 -0.89047 D140 1.19943 -0.00006 0.00555 -0.00467 0.00088 1.20031 D141 -3.01056 0.00007 0.00631 -0.00603 0.00029 -3.01028 D142 2.99610 -0.00039 0.00234 -0.00095 0.00138 2.99747 D143 0.87131 0.00036 0.00522 -0.00002 0.00522 0.87653 D144 -1.23163 0.00007 0.00427 0.00014 0.00440 -1.22723 D145 -3.08358 -0.00122 0.04028 0.00495 0.04542 -3.03816 D146 1.09478 -0.00119 0.04630 0.00859 0.05498 1.14976 D147 -1.00353 -0.00132 0.04527 0.00620 0.05148 -0.95204 D148 -0.99862 0.00047 0.04277 0.00682 0.04971 -0.94891 D149 -3.10344 0.00049 0.04878 0.01046 0.05927 -3.04417 D150 1.08143 0.00036 0.04776 0.00807 0.05577 1.13721 D151 1.12626 -0.00038 0.04712 0.00647 0.05373 1.17999 D152 -0.97856 -0.00036 0.05314 0.01012 0.06329 -0.91527 D153 -3.07687 -0.00049 0.05211 0.00773 0.05979 -3.01708 D154 3.03200 -0.00143 -0.04917 -0.00793 -0.05717 2.97484 D155 -1.05261 -0.00194 -0.05653 -0.00875 -0.06531 -1.11792 D156 0.95994 -0.00132 -0.04929 -0.00760 -0.05686 0.90309 D157 0.96657 0.00070 -0.04288 -0.00498 -0.04810 0.91847 D158 -3.11805 0.00019 -0.05023 -0.00580 -0.05624 3.10890 D159 -1.10549 0.00081 -0.04299 -0.00465 -0.04779 -1.15328 D160 -1.12769 -0.00028 -0.05487 -0.00929 -0.06408 -1.19177 D161 1.07088 -0.00080 -0.06223 -0.01011 -0.07222 0.99866 D162 3.08344 -0.00017 -0.05499 -0.00896 -0.06377 3.01967 D163 0.96732 -0.00023 -0.01451 -0.00250 -0.01704 0.95028 D164 3.06205 0.00070 -0.01717 -0.00345 -0.02062 3.04143 D165 -1.14014 -0.00028 -0.01681 -0.00456 -0.02137 -1.16150 D166 -1.05024 -0.00037 -0.00903 -0.00316 -0.01216 -1.06239 D167 3.04286 -0.00050 -0.01096 -0.00033 -0.01127 3.03159 D168 1.03698 -0.00000 -0.00924 -0.00337 -0.01260 1.02438 D169 3.10029 -0.00045 -0.00775 -0.00068 -0.00842 3.09187 D170 0.91020 -0.00058 -0.00968 0.00215 -0.00753 0.90267 D171 -1.09568 -0.00008 -0.00797 -0.00090 -0.00886 -1.10455 D172 0.96535 -0.00026 -0.00769 -0.00155 -0.00923 0.95612 D173 -1.22474 -0.00039 -0.00962 0.00128 -0.00834 -1.23307 D174 3.05257 0.00010 -0.00790 -0.00176 -0.00967 3.04289 D175 -2.80433 0.00005 0.03213 -0.00131 0.03086 -2.77347 D176 -0.68729 0.00001 0.02855 -0.00492 0.02360 -0.66369 D177 1.42397 0.00001 0.02863 -0.00269 0.02595 1.44991 D178 -1.55024 0.00011 -0.00935 0.00969 0.00033 -1.54992 D179 2.68610 -0.00019 -0.01056 0.00722 -0.00332 2.68278 D180 0.61865 0.00010 -0.01048 0.00831 -0.00217 0.61648 D181 -2.71065 0.00228 -0.02929 -0.01271 -0.04200 -2.75265 D182 -0.60315 0.00100 -0.03342 -0.01361 -0.04703 -0.65018 D183 1.48757 0.00107 -0.03272 -0.01381 -0.04653 1.44105 D184 1.03629 -0.00069 -0.02134 -0.00346 -0.02497 1.01133 D185 -3.06723 0.00177 -0.02948 -0.00477 -0.03432 -3.10155 D186 -1.03343 0.00027 -0.02797 -0.00264 -0.03057 -1.06400 D187 0.91785 0.00084 -0.01688 0.01270 -0.00428 0.91357 D188 3.03667 0.00050 -0.02093 0.01088 -0.01014 3.02653 D189 -1.22400 0.00014 -0.01609 0.01377 -0.00238 -1.22639 D190 -1.20288 -0.00001 -0.01958 0.01292 -0.00657 -1.20945 D191 0.91594 -0.00035 -0.02363 0.01111 -0.01243 0.90351 D192 2.93845 -0.00071 -0.01879 0.01400 -0.00467 2.93378 D193 3.02511 0.00076 -0.01756 0.01207 -0.00550 3.01960 D194 -1.13925 0.00041 -0.02161 0.01026 -0.01137 -1.15062 D195 0.88326 0.00006 -0.01677 0.01315 -0.00361 0.87965 D196 -0.89933 -0.00058 0.02547 -0.00057 0.02508 -0.87425 D197 -3.08701 0.00011 0.01960 -0.00041 0.01933 -3.06768 D198 1.12406 0.00048 0.02615 -0.00131 0.02495 1.14901 D199 -3.09766 -0.00115 0.03596 -0.00146 0.03461 -3.06305 D200 0.99785 -0.00046 0.03010 -0.00131 0.02886 1.02671 D201 -1.07427 -0.00009 0.03664 -0.00221 0.03448 -1.03979 D202 1.16117 -0.00051 0.03190 -0.00007 0.03180 1.19297 D203 -1.02651 0.00018 0.02604 0.00008 0.02605 -1.00045 D204 -3.09863 0.00055 0.03258 -0.00081 0.03167 -3.06695 D205 -1.49813 -0.00005 -0.04672 0.00376 -0.04282 -1.54095 D206 0.68189 0.00022 -0.04460 0.00472 -0.04000 0.64189 D207 2.74489 -0.00058 -0.05021 0.00265 -0.04757 2.69732 D208 -0.94361 -0.00006 0.00535 0.00383 0.00920 -0.93441 D209 -3.14108 -0.00138 -0.00086 0.01030 0.00946 -3.13162 D210 1.08393 -0.00028 0.00251 0.00728 0.00979 1.09373 D211 -3.00381 0.00057 0.00467 0.00517 0.00984 -2.99398 D212 1.08190 -0.00075 -0.00154 0.01164 0.01010 1.09200 D213 -0.97627 0.00035 0.00183 0.00862 0.01044 -0.96584 D214 1.18019 0.00031 0.00589 0.00386 0.00975 1.18994 D215 -1.01728 -0.00101 -0.00031 0.01033 0.01001 -1.00727 D216 -3.07545 0.00009 0.00305 0.00731 0.01035 -3.06511 D217 1.26793 -0.00118 -0.00628 0.03253 0.02627 1.29420 D218 -0.84746 -0.00042 -0.00661 0.03108 0.02450 -0.82296 D219 -2.91889 -0.00065 -0.00708 0.03042 0.02337 -2.89552 D220 -2.91173 -0.00052 -0.00618 0.03123 0.02502 -2.88671 D221 1.25607 0.00024 -0.00651 0.02979 0.02325 1.27931 D222 -0.81537 0.00000 -0.00698 0.02912 0.02212 -0.79325 D223 -0.82147 -0.00041 -0.00613 0.03415 0.02801 -0.79346 D224 -2.93686 0.00035 -0.00646 0.03271 0.02624 -2.91062 D225 1.27489 0.00011 -0.00693 0.03204 0.02511 1.30000 D226 1.01692 0.00022 0.00881 0.00100 0.00978 1.02670 D227 -3.09531 -0.00051 0.01132 -0.00021 0.01109 -3.08422 D228 -1.00997 -0.00007 0.01028 -0.00164 0.00863 -1.00135 D229 -3.10724 0.00061 0.01270 0.00087 0.01356 -3.09368 D230 -0.93628 -0.00011 0.01522 -0.00034 0.01487 -0.92141 D231 1.14906 0.00032 0.01417 -0.00177 0.01240 1.16147 D232 -1.06281 0.00010 0.01035 0.00205 0.01240 -1.05042 D233 1.10815 -0.00063 0.01287 0.00084 0.01371 1.12185 D234 -3.08970 -0.00020 0.01182 -0.00059 0.01124 -3.07846 D235 1.35454 -0.00005 -0.10298 0.03004 -0.07294 1.28160 D236 -0.79737 0.00082 -0.10329 0.03107 -0.07222 -0.86958 D237 -2.88435 0.00031 -0.10345 0.03091 -0.07255 -2.95690 D238 -0.99094 0.00084 0.00484 -0.00111 0.00384 -0.98709 D239 1.10924 0.00041 0.00329 0.00042 0.00377 1.11301 D240 -3.07964 0.00037 0.00482 -0.00088 0.00402 -3.07561 D241 3.09516 -0.00100 0.00446 -0.01110 -0.00664 3.08852 D242 1.01615 -0.00026 0.00666 -0.00992 -0.00327 1.01288 D243 -1.08631 0.00005 0.00807 -0.01151 -0.00344 -1.08975 D244 0.89490 -0.00052 -0.00788 0.00287 -0.00506 0.88985 D245 -1.27963 0.00017 -0.00446 -0.00046 -0.00495 -1.28458 D246 2.93073 -0.00010 -0.00695 0.00223 -0.00476 2.92597 D247 3.08499 0.00009 -0.00871 0.00214 -0.00655 3.07844 D248 0.91045 0.00078 -0.00528 -0.00119 -0.00644 0.90401 D249 -1.16237 0.00051 -0.00777 0.00150 -0.00625 -1.16863 D250 -1.15105 -0.00103 -0.01269 0.00100 -0.01164 -1.16270 D251 2.95760 -0.00034 -0.00926 -0.00233 -0.01154 2.94606 D252 0.88477 -0.00061 -0.01175 0.00036 -0.01135 0.87343 D253 1.64459 -0.00218 -0.03528 -0.01404 -0.04944 1.59514 D254 -0.52923 -0.00172 -0.04330 -0.01382 -0.05702 -0.58625 D255 -2.56054 -0.00184 -0.03848 -0.01165 -0.05011 -2.61065 D256 1.92355 -0.00085 0.00882 -0.00126 0.00754 1.93109 D257 -0.21690 -0.00086 0.00586 0.00067 0.00655 -0.21035 D258 -2.30215 -0.00138 0.00682 0.00157 0.00839 -2.29377 D259 -2.98410 0.00013 -0.01477 0.00249 -0.01228 -2.99638 D260 -0.88670 -0.00067 -0.01560 0.00550 -0.01010 -0.89680 D261 1.22064 0.00042 -0.01519 0.00564 -0.00955 1.21109 D262 1.03440 0.00037 0.03627 -0.00409 0.03224 1.06664 D263 -3.08294 0.00018 0.03376 -0.00374 0.02996 -3.05298 D264 -1.00900 0.00049 0.03499 -0.00441 0.03059 -0.97841 Item Value Threshold Converged? Maximum Force 0.009121 0.002500 NO RMS Force 0.001387 0.001667 YES Maximum Displacement 0.719878 0.010000 NO RMS Displacement 0.107259 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082694 0.587975 1.629076 2 6 0 -0.692842 -0.742202 1.451765 3 8 0 0.831500 0.727587 0.411258 4 6 0 -0.805429 1.836135 1.872497 5 8 0 -1.955464 -0.808031 2.138203 6 6 0 0.025171 -1.959568 2.048504 7 6 0 1.833374 1.698638 0.357488 8 6 0 -2.076070 1.539345 2.676443 9 8 0 -0.039349 2.888300 2.470040 10 6 0 -2.787798 0.315169 2.097650 11 8 0 1.371455 -2.126758 1.630904 12 8 0 2.872426 1.084410 -0.405098 13 6 0 1.354617 3.026683 -0.306321 14 8 0 -2.938947 2.659174 2.759467 15 8 0 -3.187744 0.687058 0.782436 16 6 0 1.657768 -3.272600 0.881304 17 6 0 4.073042 1.842970 -0.580862 18 6 0 2.453774 3.612643 -1.187412 19 8 0 0.175708 2.800647 -1.072876 20 6 0 -4.004468 -0.254177 0.067222 21 8 0 1.350499 -3.170815 -0.496676 22 6 0 3.151048 -3.582314 1.065373 23 6 0 3.817262 3.362855 -0.560549 24 6 0 5.166196 1.413982 0.394991 25 8 0 2.193206 4.997231 -1.355820 26 6 0 -3.735746 -0.032082 -1.431985 27 6 0 -5.487164 -0.014429 0.388557 28 6 0 2.110571 -2.217814 -1.268116 29 6 0 3.960674 -2.486865 0.380210 30 8 0 3.466784 -3.686085 2.437421 31 8 0 4.778006 4.063018 -1.358006 32 8 0 5.706383 0.180583 -0.071521 33 8 0 -4.628106 -0.851286 -2.214806 34 6 0 -2.320432 -0.376966 -1.868244 35 6 0 -6.391837 -0.842327 -0.535141 36 8 0 -5.772534 -0.255234 1.763931 37 6 0 3.629662 -2.468251 -1.113310 38 6 0 1.702737 -2.397798 -2.716653 39 8 0 5.364647 -2.651019 0.648355 40 6 0 -5.993369 -0.651848 -2.001674 41 8 0 -1.998041 -1.690437 -1.439404 42 8 0 -7.764415 -0.557533 -0.313931 43 8 0 4.384989 -1.533053 -1.853916 44 8 0 0.394363 -1.844767 -2.929025 45 8 0 -6.440313 0.651217 -2.362975 46 1 0 0.783275 0.502590 2.474915 47 1 0 -0.867380 -0.895889 0.385775 48 1 0 -1.098209 2.210198 0.889671 49 1 0 -0.565198 -2.852197 1.811020 50 1 0 0.033534 -1.843696 3.140208 51 1 0 2.195334 1.929497 1.372286 52 1 0 -1.810764 1.294219 3.713864 53 1 0 -0.117271 2.808504 3.433922 54 1 0 -3.667647 0.049360 2.686920 55 1 0 1.148066 3.737771 0.502542 56 1 0 -3.336074 2.754184 1.876848 57 1 0 1.047589 -4.115885 1.229282 58 1 0 4.417490 1.601182 -1.591812 59 1 0 2.424458 3.088940 -2.156428 60 1 0 -0.066402 3.668204 -1.437441 61 1 0 -3.708266 -1.273834 0.335329 62 1 0 3.344753 -4.539116 0.545960 63 1 0 3.823088 3.762107 0.466244 64 1 0 4.742556 1.314810 1.403950 65 1 0 5.958247 2.180749 0.431535 66 1 0 2.977426 5.357121 -1.804683 67 1 0 -3.913927 1.027771 -1.663817 68 1 0 -5.701834 1.047286 0.222246 69 1 0 1.880779 -1.196506 -0.944495 70 1 0 3.694425 -1.524833 0.825814 71 1 0 4.426972 -3.538284 2.489116 72 1 0 5.543396 4.282177 -0.807137 73 1 0 6.135121 -0.313034 0.642536 74 1 0 -2.279140 -0.295165 -2.965177 75 1 0 -1.632433 0.371880 -1.452214 76 1 0 -6.234491 -1.910413 -0.316231 77 1 0 -5.991271 -1.195151 1.868110 78 1 0 3.848252 -3.473234 -1.519270 79 1 0 1.713290 -3.469802 -2.959242 80 1 0 2.433794 -1.876218 -3.345206 81 1 0 5.672902 -3.410722 0.123024 82 1 0 -6.490942 -1.404379 -2.627864 83 1 0 -1.101472 -1.885734 -1.783626 84 1 0 -8.010158 0.156149 -0.922675 85 1 0 4.846611 -0.936764 -1.227942 86 1 0 0.110524 -2.091816 -3.822081 87 1 0 -6.270061 0.761397 -3.312327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1011624 0.0472285 0.0412721 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6954.6040443067 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32659087 A.U. after 12 cycles Convg = 0.3309D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007205538 RMS 0.001081246 Step number 59 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.17D-01 RLast= 7.07D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -108.13958 0.00039 0.00164 0.00288 0.00313 Eigenvalues --- 0.00362 0.00408 0.00462 0.00527 0.00598 Eigenvalues --- 0.00623 0.00694 0.00733 0.00797 0.00927 Eigenvalues --- 0.00964 0.01019 0.01168 0.01223 0.01305 Eigenvalues --- 0.01307 0.01320 0.01331 0.01344 0.01365 Eigenvalues --- 0.01388 0.01422 0.01461 0.01656 0.01735 Eigenvalues --- 0.01950 0.02357 0.02488 0.02640 0.02823 Eigenvalues --- 0.02908 0.02985 0.03063 0.03157 0.03289 Eigenvalues --- 0.03350 0.03604 0.04022 0.04158 0.04247 Eigenvalues --- 0.04317 0.04428 0.04490 0.04551 0.04594 Eigenvalues --- 0.04647 0.04696 0.04739 0.04824 0.04853 Eigenvalues --- 0.04891 0.04951 0.04993 0.05020 0.05080 Eigenvalues --- 0.05153 0.05222 0.05276 0.05316 0.05397 Eigenvalues --- 0.05496 0.05586 0.05677 0.05787 0.05884 Eigenvalues --- 0.05897 0.05960 0.05974 0.06046 0.06096 Eigenvalues --- 0.06176 0.06251 0.06375 0.06450 0.06529 Eigenvalues --- 0.06577 0.06669 0.06723 0.06866 0.06880 Eigenvalues --- 0.06960 0.07015 0.07075 0.07102 0.07246 Eigenvalues --- 0.07308 0.07388 0.07553 0.07728 0.08010 Eigenvalues --- 0.08073 0.08372 0.08679 0.08995 0.09081 Eigenvalues --- 0.09348 0.09725 0.10375 0.10489 0.10708 Eigenvalues --- 0.11035 0.11207 0.11236 0.11327 0.11694 Eigenvalues --- 0.11756 0.11908 0.12678 0.13267 0.13732 Eigenvalues --- 0.13752 0.13949 0.14378 0.14847 0.15373 Eigenvalues --- 0.15595 0.15845 0.15940 0.16007 0.16013 Eigenvalues --- 0.16031 0.16043 0.16050 0.16102 0.16211 Eigenvalues --- 0.16239 0.16399 0.16499 0.16686 0.16795 Eigenvalues --- 0.17073 0.17129 0.17298 0.17687 0.17803 Eigenvalues --- 0.18235 0.18518 0.18701 0.19024 0.19273 Eigenvalues --- 0.19627 0.19742 0.19894 0.20204 0.20404 Eigenvalues --- 0.21090 0.21401 0.21722 0.22321 0.22492 Eigenvalues --- 0.23353 0.23963 0.24560 0.25181 0.25545 Eigenvalues --- 0.26033 0.26222 0.26465 0.26590 0.26864 Eigenvalues --- 0.27003 0.27006 0.27159 0.27322 0.27547 Eigenvalues --- 0.27631 0.27720 0.27963 0.28439 0.28713 Eigenvalues --- 0.29121 0.30516 0.31881 0.32164 0.34039 Eigenvalues --- 0.34169 0.34204 0.34222 0.34267 0.34277 Eigenvalues --- 0.34295 0.34311 0.34320 0.34337 0.34374 Eigenvalues --- 0.34398 0.34422 0.34427 0.34433 0.34490 Eigenvalues --- 0.34512 0.34520 0.34570 0.34597 0.34612 Eigenvalues --- 0.34627 0.34661 0.34729 0.34778 0.34818 Eigenvalues --- 0.34931 0.35414 0.36288 0.36868 0.37467 Eigenvalues --- 0.37775 0.38014 0.38122 0.38400 0.38781 Eigenvalues --- 0.38938 0.39102 0.39273 0.40075 0.40780 Eigenvalues --- 0.41052 0.41174 0.41306 0.41421 0.41506 Eigenvalues --- 0.41609 0.41682 0.41817 0.41991 0.42227 Eigenvalues --- 0.42453 0.42724 0.44957 0.47150 0.49692 Eigenvalues --- 0.50531 0.51064 0.51151 0.51223 0.51254 Eigenvalues --- 0.51342 0.51361 0.51385 0.51430 0.51463 Eigenvalues --- 0.51556 0.51701 0.52250 0.53066 0.57974 Eigenvalues --- 0.72203 0.83617 2.33043 6.89823 15.50192 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 108.139575 Eigenvector: 1 R1 -0.03046 R2 0.03358 R3 -0.01252 R4 -0.01687 R5 -0.00317 R6 -0.03424 R7 -0.01375 R8 0.01598 R9 0.02608 R10 0.01177 R11 -0.01834 R12 -0.06486 R13 0.01748 R14 -0.00625 R15 -0.00375 R16 -0.03592 R17 -0.00760 R18 0.01542 R19 0.06681 R20 0.03013 R21 -0.00959 R22 -0.00280 R23 -0.03301 R24 0.02079 R25 -0.10123 R26 -0.03482 R27 -0.04107 R28 0.00973 R29 -0.01294 R30 0.00300 R31 -0.02536 R32 0.07784 R33 -0.01280 R34 0.01065 R35 0.01779 R36 0.01942 R37 -0.01786 R38 -0.04115 R39 -0.00519 R40 0.01167 R41 0.00435 R42 -0.03790 R43 -0.07512 R44 -0.00789 R45 0.04075 R46 -0.03213 R47 -0.00351 R48 0.00658 R49 0.00696 R50 0.01279 R51 -0.01680 R52 -0.00395 R53 0.02539 R54 0.00066 R55 0.01953 R56 0.01393 R57 -0.00210 R58 -0.01542 R59 0.02349 R60 -0.00690 R61 -0.02458 R62 0.02325 R63 0.01697 R64 -0.02585 R65 -0.04441 R66 0.01193 R67 -0.00524 R68 0.00290 R69 -0.01572 R70 0.01812 R71 0.06130 R72 -0.01201 R73 0.00547 R74 -0.03218 R75 0.15154 R76 0.03733 R77 0.00727 R78 0.06320 R79 -0.01718 R80 0.07958 R81 -0.01286 R82 -0.00652 R83 0.04128 R84 -0.02390 R85 0.01626 R86 0.02872 R87 -0.11138 R88 -0.00408 R89 0.00708 R90 0.01382 A1 -0.10992 A2 -0.00190 A3 0.01148 A4 0.09110 A5 -0.01256 A6 0.01893 A7 0.04067 A8 0.02004 A9 -0.01917 A10 0.03236 A11 -0.00909 A12 -0.06772 A13 0.23413 A14 0.00328 A15 0.01863 A16 -0.02030 A17 0.01424 A18 -0.02109 A19 0.00234 A20 -0.04680 A21 -0.08731 A22 -0.03400 A23 0.09994 A24 0.03971 A25 -0.00552 A26 -0.00642 A27 -0.07631 A28 0.02473 A29 0.02334 A30 0.01692 A31 -0.01172 A32 0.02000 A33 -0.02263 A34 -0.00180 A35 0.02693 A36 0.02665 A37 -0.00912 A38 -0.01943 A39 0.00440 A40 0.04340 A41 -0.17040 A42 0.00528 A43 0.13303 A44 -0.01369 A45 -0.00155 A46 0.12117 A47 0.01326 A48 -0.00437 A49 0.01306 A50 -0.00467 A51 -0.04100 A52 0.03163 A53 0.00700 A54 0.02569 A55 -0.23160 A56 -0.03990 A57 0.00540 A58 0.03459 A59 -0.00728 A60 0.00906 A61 -0.00115 A62 -0.01722 A63 0.14158 A64 -0.05366 A65 -0.14278 A66 0.05310 A67 0.02312 A68 0.00865 A69 0.00453 A70 -0.01097 A71 -0.00443 A72 -0.00460 A73 0.00663 A74 0.00348 A75 0.07218 A76 -0.07142 A77 -0.00410 A78 0.03203 A79 -0.04645 A80 0.01930 A81 0.00137 A82 -0.01841 A83 0.01420 A84 0.00009 A85 -0.00427 A86 -0.00043 A87 0.00830 A88 0.02181 A89 0.01484 A90 -0.02058 A91 -0.02885 A92 0.00671 A93 0.00591 A94 0.14230 A95 -0.00766 A96 -0.06219 A97 -0.06057 A98 -0.01691 A99 0.00294 A100 -0.01906 A101 -0.01749 A102 -0.08363 A103 0.03080 A104 0.06336 A105 -0.00731 A106 0.01609 A107 -0.00273 A108 -0.05458 A109 0.01429 A110 0.04457 A111 -0.01092 A112 0.01026 A113 -0.02772 A114 0.06082 A115 -0.01608 A116 -0.03547 A117 0.01849 A118 0.00003 A119 0.04697 A120 0.01356 A121 -0.01162 A122 -0.06777 A123 -0.01823 A124 0.03686 A125 0.00592 A126 -0.01276 A127 -0.15752 A128 -0.01377 A129 -0.01461 A130 0.04477 A131 -0.01322 A132 -0.00283 A133 -0.00836 A134 -0.00362 A135 0.02763 A136 -0.09207 A137 0.00490 A138 0.07812 A139 -0.05957 A140 0.04161 A141 0.01844 A142 0.01168 A143 0.04311 A144 -0.00176 A145 -0.06534 A146 0.00514 A147 0.00872 A148 0.09551 A149 -0.00094 A150 -0.01283 A151 -0.02224 A152 -0.06224 A153 0.00315 A154 -0.07512 A155 -0.03316 A156 0.01277 A157 0.01497 A158 0.04282 A159 -0.01155 A160 -0.02882 A161 0.00026 A162 0.23842 A163 -0.03029 A164 -0.05290 A165 -0.04710 D1 -0.05585 D2 -0.14201 D3 -0.05457 D4 -0.02037 D5 -0.10653 D6 -0.01910 D7 0.01199 D8 -0.07417 D9 0.01327 D10 0.01766 D11 0.03773 D12 -0.03223 D13 -0.01171 D14 0.02526 D15 0.02622 D16 -0.08888 D17 -0.05192 D18 -0.05095 D19 -0.03973 D20 -0.00277 D21 -0.00180 D22 0.01487 D23 0.08306 D24 0.01889 D25 0.05969 D26 0.09609 D27 0.06909 D28 -0.02142 D29 0.01499 D30 -0.01201 D31 -0.00134 D32 0.03507 D33 0.00807 D34 -0.09459 D35 -0.10945 D36 -0.05005 D37 0.05171 D38 0.03543 D39 0.04323 D40 0.01213 D41 -0.00415 D42 0.00364 D43 0.01393 D44 -0.00234 D45 0.00545 D46 -0.02067 D47 0.00928 D48 -0.00713 D49 0.00080 D50 0.08737 D51 -0.00982 D52 0.19108 D53 0.11232 D54 0.12304 D55 -0.02104 D56 -0.01299 D57 -0.04125 D58 0.08610 D59 0.04017 D60 0.05327 D61 0.01697 D62 -0.02896 D63 -0.01586 D64 0.02602 D65 -0.01991 D66 -0.00681 D67 -0.01218 D68 0.08471 D69 0.01342 D70 -0.01198 D71 0.08491 D72 0.01362 D73 -0.02662 D74 0.07027 D75 -0.00102 D76 0.00366 D77 0.01440 D78 0.02308 D79 -0.04952 D80 -0.00611 D81 0.05351 D82 0.00824 D83 -0.02377 D84 -0.00184 D85 -0.00608 D86 -0.09658 D87 -0.02936 D88 0.00099 D89 -0.00186 D90 -0.00613 D91 0.01525 D92 0.01240 D93 0.00813 D94 0.01158 D95 0.00873 D96 0.00446 D97 0.00763 D98 -0.01675 D99 0.00104 D100 0.09462 D101 0.05314 D102 0.07794 D103 -0.04162 D104 -0.01499 D105 -0.01511 D106 0.03368 D107 0.02531 D108 0.04346 D109 -0.01708 D110 -0.02544 D111 -0.00730 D112 -0.01094 D113 -0.01931 D114 -0.00117 D115 0.02230 D116 0.03581 D117 0.03226 D118 -0.03695 D119 -0.02344 D120 -0.02699 D121 -0.01950 D122 -0.00599 D123 -0.00954 D124 -0.00749 D125 -0.01701 D126 0.02156 D127 -0.03087 D128 -0.04039 D129 -0.00182 D130 -0.03267 D131 -0.04220 D132 -0.00362 D133 -0.01837 D134 -0.00492 D135 -0.01058 D136 -0.00968 D137 0.00378 D138 -0.00189 D139 -0.00732 D140 0.00614 D141 0.00047 D142 0.00488 D143 -0.00618 D144 -0.00190 D145 0.02233 D146 0.00994 D147 0.02175 D148 -0.00228 D149 -0.01466 D150 -0.00286 D151 0.01178 D152 -0.00061 D153 0.01119 D154 0.03511 D155 0.05039 D156 0.04120 D157 -0.02922 D158 -0.01393 D159 -0.02313 D160 -0.00490 D161 0.01038 D162 0.00119 D163 0.00100 D164 -0.02041 D165 0.00683 D166 0.00372 D167 0.04733 D168 0.00230 D169 0.00117 D170 0.04477 D171 -0.00026 D172 -0.00620 D173 0.03740 D174 -0.00763 D175 0.01290 D176 -0.00357 D177 -0.00127 D178 0.01017 D179 -0.00694 D180 -0.00159 D181 -0.07520 D182 -0.02901 D183 -0.07560 D184 0.02629 D185 -0.04634 D186 0.00363 D187 -0.03060 D188 -0.01544 D189 -0.00270 D190 -0.00070 D191 0.01447 D192 0.02720 D193 -0.03380 D194 -0.01863 D195 -0.00589 D196 0.02119 D197 -0.03306 D198 -0.03239 D199 0.06141 D200 0.00715 D201 0.00782 D202 0.03030 D203 -0.02396 D204 -0.02329 D205 0.01102 D206 -0.00035 D207 0.01627 D208 0.01541 D209 0.06066 D210 0.02657 D211 -0.02044 D212 0.02480 D213 -0.00928 D214 -0.01025 D215 0.03500 D216 0.00091 D217 0.04194 D218 0.01057 D219 0.01465 D220 0.02490 D221 -0.00646 D222 -0.00238 D223 0.02566 D224 -0.00570 D225 -0.00162 D226 0.01050 D227 0.02955 D228 0.00382 D229 0.01522 D230 0.03427 D231 0.00854 D232 0.00736 D233 0.02641 D234 0.00068 D235 -0.01292 D236 -0.03523 D237 0.00086 D238 -0.03023 D239 0.01071 D240 -0.00763 D241 0.03587 D242 -0.00850 D243 0.00385 D244 0.00800 D245 -0.01702 D246 -0.00126 D247 -0.03305 D248 -0.05807 D249 -0.04231 D250 0.02225 D251 -0.00278 D252 0.01299 D253 0.08464 D254 0.05924 D255 0.06323 D256 0.02816 D257 0.02818 D258 0.05590 D259 -0.01240 D260 0.03399 D261 -0.01699 D262 -0.01277 D263 -0.01581 D264 -0.02023 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78468 0.72131 -0.11528 -0.25432 -0.13639 Cosine: 0.922 > 0.670 Length: 0.785 GDIIS step was calculated using 5 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.03058226 RMS(Int)= 0.00119604 Iteration 2 RMS(Cart)= 0.00123305 RMS(Int)= 0.00002840 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00002816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002816 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92893 -0.00139 0.00011 -0.00020 -0.00010 2.92883 R2 2.71443 -0.00199 -0.00042 -0.00185 -0.00226 2.71216 R3 2.93116 -0.00060 0.00091 -0.00161 -0.00070 2.93045 R4 2.08174 0.00020 -0.00005 0.00049 0.00045 2.08219 R5 2.71867 -0.00052 -0.00055 0.00070 0.00014 2.71882 R6 2.89913 -0.00009 -0.00043 0.00098 0.00055 2.89967 R7 2.06181 0.00054 -0.00048 0.00030 -0.00018 2.06163 R8 2.63858 -0.00212 0.00150 -0.00051 0.00099 2.63957 R9 2.89624 -0.00061 -0.00126 -0.00015 -0.00141 2.89483 R10 2.70633 -0.00033 0.00014 -0.00074 -0.00060 2.70573 R11 2.06283 0.00055 -0.00037 0.00005 -0.00032 2.06250 R12 2.64292 0.00183 0.00012 0.00253 0.00265 2.64557 R13 2.68236 0.00008 -0.00022 0.00094 0.00072 2.68308 R14 2.07158 0.00002 0.00013 0.00011 0.00023 2.07181 R15 2.07467 0.00015 -0.00015 0.00012 -0.00003 2.07464 R16 2.69804 -0.00037 -0.00024 -0.00085 -0.00107 2.69697 R17 2.94794 0.00045 -0.00017 -0.00234 -0.00252 2.94542 R18 2.08224 -0.00021 0.00018 0.00056 0.00074 2.08298 R19 2.89083 -0.00076 -0.00029 0.00210 0.00182 2.89265 R20 2.67613 -0.00084 0.00114 -0.00077 0.00037 2.67650 R21 2.07588 0.00046 0.00136 -0.00003 0.00132 2.07720 R22 1.83362 -0.00012 0.00005 0.00021 0.00026 1.83388 R23 2.69115 0.00046 -0.00209 0.00053 -0.00157 2.68958 R24 2.06320 -0.00050 0.00043 0.00029 0.00072 2.06392 R25 2.64347 0.00105 -0.00199 0.00012 -0.00187 2.64161 R26 2.70421 -0.00085 0.00010 0.00101 0.00111 2.70533 R27 2.88319 0.00161 0.00030 0.00185 0.00213 2.88532 R28 2.69147 -0.00039 0.00043 0.00078 0.00121 2.69268 R29 2.07231 0.00058 -0.00056 -0.00096 -0.00152 2.07078 R30 1.83776 0.00009 -0.00034 0.00039 0.00005 1.83780 R31 2.71522 -0.00000 -0.00110 0.00183 0.00073 2.71595 R32 2.67488 -0.00116 0.00035 0.00275 0.00311 2.67799 R33 2.90286 0.00069 0.00045 0.00387 0.00432 2.90718 R34 2.07400 -0.00030 0.00043 -0.00060 -0.00017 2.07383 R35 2.91281 0.00003 -0.00019 0.00060 0.00042 2.91323 R36 2.88535 -0.00027 -0.00020 0.00042 0.00022 2.88557 R37 2.06934 0.00056 -0.00021 -0.00004 -0.00025 2.06908 R38 2.87490 0.00152 -0.00060 0.00206 0.00148 2.87638 R39 2.68138 0.00007 0.00003 -0.00019 -0.00016 2.68121 R40 2.08223 -0.00036 0.00023 -0.00009 0.00014 2.08237 R41 1.83623 -0.00004 -0.00014 0.00014 -0.00001 1.83622 R42 2.90868 0.00115 -0.00084 -0.00110 -0.00191 2.90677 R43 2.90251 0.00198 -0.00138 -0.00192 -0.00334 2.89918 R44 2.06950 0.00004 0.00032 -0.00098 -0.00066 2.06885 R45 2.72608 -0.00085 -0.00009 0.00179 0.00170 2.72778 R46 2.88142 0.00239 0.00010 -0.00001 0.00009 2.88150 R47 2.66778 -0.00015 -0.00017 0.00076 0.00059 2.66837 R48 2.08965 -0.00039 0.00019 -0.00136 -0.00117 2.08848 R49 2.70515 -0.00035 0.00042 -0.00070 -0.00028 2.70486 R50 2.08191 -0.00028 0.00020 -0.00021 -0.00000 2.08190 R51 2.69292 -0.00042 -0.00034 -0.00202 -0.00236 2.69055 R52 2.07638 0.00019 -0.00003 -0.00018 -0.00021 2.07617 R53 2.08437 -0.00047 0.00029 -0.00026 0.00003 2.08440 R54 1.83799 -0.00005 -0.00004 0.00026 0.00022 1.83822 R55 2.72554 -0.00042 0.00053 -0.00114 -0.00057 2.72497 R56 2.87361 0.00075 0.00002 0.00089 0.00091 2.87452 R57 2.07765 -0.00003 0.00017 -0.00027 -0.00010 2.07756 R58 2.90125 0.00117 -0.00082 0.00242 0.00156 2.90281 R59 2.69316 -0.00014 0.00094 0.00140 0.00234 2.69550 R60 2.07094 0.00007 -0.00021 0.00005 -0.00016 2.07078 R61 2.92409 0.00087 -0.00037 -0.00227 -0.00265 2.92144 R62 2.86403 -0.00039 -0.00003 0.00100 0.00097 2.86500 R63 2.07061 -0.00053 0.00067 -0.00046 0.00022 2.07083 R64 2.89104 0.00027 0.00202 -0.00058 0.00143 2.89248 R65 2.71884 0.00061 0.00039 0.00041 0.00080 2.71964 R66 2.06574 -0.00028 0.00024 -0.00017 0.00006 2.06580 R67 1.83846 0.00005 -0.00013 -0.00003 -0.00016 1.83830 R68 1.82953 0.00001 0.00005 0.00030 0.00035 1.82988 R69 1.82957 0.00109 0.00026 0.00328 0.00354 1.83311 R70 2.63828 0.00084 -0.00074 0.00170 0.00100 2.63928 R71 2.68118 -0.00126 0.00176 0.00022 0.00197 2.68315 R72 2.08012 0.00033 -0.00055 -0.00032 -0.00087 2.07926 R73 2.07629 0.00009 -0.00011 0.00014 0.00003 2.07632 R74 2.89429 0.00095 0.00161 0.00123 0.00282 2.89711 R75 2.68182 -0.00420 -0.00014 0.00071 0.00057 2.68239 R76 2.08169 -0.00107 0.00034 0.00064 0.00098 2.08267 R77 1.83425 -0.00006 0.00006 0.00033 0.00039 1.83463 R78 2.66820 -0.00080 0.00057 0.00181 0.00238 2.67059 R79 2.08947 0.00025 -0.00057 -0.00167 -0.00224 2.08724 R80 2.71410 -0.00112 0.00198 -0.00040 0.00158 2.71569 R81 2.07711 0.00022 -0.00034 -0.00041 -0.00074 2.07637 R82 2.07145 0.00016 -0.00014 0.00010 -0.00003 2.07141 R83 1.84008 -0.00106 0.00021 0.00047 0.00068 1.84075 R84 2.69130 -0.00013 0.00090 -0.00117 -0.00028 2.69102 R85 2.07526 -0.00048 0.00020 -0.00006 0.00014 2.07540 R86 1.85199 -0.00016 -0.00007 0.00090 0.00083 1.85282 R87 1.83245 0.00217 -0.00167 0.00036 -0.00131 1.83114 R88 1.85203 -0.00090 0.00008 0.00083 0.00091 1.85294 R89 1.83133 -0.00025 0.00028 0.00016 0.00044 1.83176 R90 1.83449 -0.00019 0.00002 0.00033 0.00035 1.83483 A1 1.82066 -0.00040 -0.00007 -0.00057 -0.00062 1.82004 A2 2.00651 0.00108 0.00045 -0.00126 -0.00087 2.00564 A3 1.91722 -0.00057 -0.00038 -0.00010 -0.00048 1.91674 A4 1.93192 0.00016 0.00028 0.00138 0.00165 1.93357 A5 1.90390 -0.00020 -0.00023 0.00189 0.00166 1.90556 A6 1.88179 -0.00012 -0.00006 -0.00111 -0.00116 1.88064 A7 2.00846 -0.00084 0.00027 -0.00271 -0.00248 2.00598 A8 1.98485 -0.00375 0.00252 -0.00210 0.00044 1.98529 A9 1.88883 0.00137 -0.00020 0.00209 0.00189 1.89072 A10 1.76079 0.00273 -0.00084 0.00426 0.00344 1.76423 A11 1.89582 -0.00037 -0.00056 -0.00037 -0.00092 1.89490 A12 1.92104 0.00100 -0.00138 -0.00119 -0.00258 1.91846 A13 2.06496 -0.00210 0.00065 0.00297 0.00362 2.06858 A14 1.98362 -0.00027 -0.00074 -0.00438 -0.00514 1.97848 A15 1.92879 -0.00045 0.00083 -0.00056 0.00026 1.92904 A16 1.86296 0.00022 0.00017 0.00210 0.00230 1.86526 A17 1.94646 0.00051 0.00003 -0.00055 -0.00050 1.94596 A18 1.89260 0.00010 -0.00008 0.00318 0.00309 1.89569 A19 1.84147 -0.00010 -0.00020 0.00084 0.00064 1.84211 A20 2.06204 -0.00002 -0.00369 -0.00177 -0.00548 2.05656 A21 2.00747 -0.00721 0.00116 0.00264 0.00379 2.01126 A22 1.88580 0.00250 -0.00034 0.00005 -0.00031 1.88548 A23 1.88242 0.00033 -0.00094 -0.00070 -0.00163 1.88079 A24 1.92959 0.00199 0.00044 -0.00132 -0.00092 1.92867 A25 1.87314 0.00315 -0.00107 0.00067 -0.00039 1.87275 A26 1.88122 -0.00051 0.00076 -0.00159 -0.00083 1.88039 A27 1.81684 -0.00113 0.00055 -0.00181 -0.00125 1.81558 A28 1.96951 0.00225 0.00233 -0.00259 -0.00023 1.96928 A29 1.92405 -0.00106 -0.00177 0.00198 0.00020 1.92425 A30 1.94154 0.00019 -0.00012 -0.00093 -0.00117 1.94038 A31 1.92089 0.00016 -0.00065 0.00085 0.00024 1.92113 A32 1.89056 -0.00045 -0.00035 0.00242 0.00208 1.89265 A33 1.92008 -0.00039 -0.00053 -0.00030 -0.00085 1.91923 A34 1.96360 -0.00026 -0.00506 -0.00098 -0.00603 1.95757 A35 1.91598 0.00003 -0.00177 -0.00033 -0.00208 1.91389 A36 1.95141 0.00012 0.00226 0.00091 0.00318 1.95459 A37 1.86619 0.00026 -0.00150 0.00053 -0.00096 1.86523 A38 1.84237 0.00030 0.00693 0.00025 0.00716 1.84953 A39 1.88715 -0.00022 0.00022 -0.00085 -0.00062 1.88652 A40 1.93352 -0.00057 -0.00130 -0.00274 -0.00404 1.92948 A41 1.98629 0.00292 -0.00062 -0.00026 -0.00089 1.98540 A42 1.84255 -0.00062 -0.00093 -0.00019 -0.00112 1.84144 A43 1.84535 -0.00325 0.00401 -0.00053 0.00347 1.84882 A44 1.94502 0.00050 -0.00146 0.00294 0.00150 1.94652 A45 1.91316 0.00116 0.00016 0.00096 0.00111 1.91426 A46 2.03561 0.00007 -0.00136 0.00739 0.00602 2.04164 A47 2.03549 0.00017 -0.00050 -0.00487 -0.00540 2.03008 A48 1.93007 -0.00069 0.00034 -0.00109 -0.00087 1.92920 A49 1.92617 0.00033 -0.00066 -0.00233 -0.00296 1.92321 A50 1.87127 0.00025 -0.00008 0.00177 0.00173 1.87300 A51 1.92458 0.00064 0.00007 0.00164 0.00177 1.92635 A52 1.88874 -0.00020 -0.00050 0.00144 0.00096 1.88970 A53 1.92196 -0.00036 0.00083 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D141 -3.01028 -0.00001 0.00010 -0.00723 -0.00713 -3.01741 D142 2.99747 -0.00010 0.00122 -0.00230 -0.00111 2.99637 D143 0.87653 0.00000 0.00063 -0.00271 -0.00205 0.87448 D144 -1.22723 0.00001 0.00137 -0.00100 0.00037 -1.22686 D145 -3.03816 -0.00141 -0.00336 -0.00093 -0.00429 -3.04245 D146 1.14976 -0.00154 -0.00579 0.00151 -0.00428 1.14548 D147 -0.95204 -0.00144 -0.00466 -0.00089 -0.00556 -0.95760 D148 -0.94891 0.00009 -0.00471 0.00042 -0.00427 -0.95318 D149 -3.04417 -0.00003 -0.00714 0.00286 -0.00427 -3.04845 D150 1.13721 0.00007 -0.00601 0.00046 -0.00555 1.13166 D151 1.17999 -0.00016 -0.00528 0.00084 -0.00445 1.17554 D152 -0.91527 -0.00029 -0.00771 0.00328 -0.00445 -0.91972 D153 -3.01708 -0.00018 -0.00658 0.00088 -0.00573 -3.02280 D154 2.97484 -0.00126 0.00516 -0.01576 -0.01063 2.96420 D155 -1.11792 -0.00146 0.00572 -0.01309 -0.00740 -1.12532 D156 0.90309 -0.00137 0.00529 -0.01513 -0.00986 0.89323 D157 0.91847 0.00074 0.00211 -0.00959 -0.00751 0.91096 D158 3.10890 0.00054 0.00267 -0.00692 -0.00427 3.10463 D159 -1.15328 0.00063 0.00224 -0.00896 -0.00673 -1.16001 D160 -1.19177 0.00010 0.00461 -0.01331 -0.00870 -1.20046 D161 0.99866 -0.00010 0.00517 -0.01064 -0.00546 0.99321 D162 3.01967 -0.00000 0.00474 -0.01268 -0.00792 3.01175 D163 0.95028 0.00003 0.00283 0.00554 0.00835 0.95863 D164 3.04143 0.00168 0.00141 0.00563 0.00702 3.04845 D165 -1.16150 0.00026 0.00122 0.00745 0.00866 -1.15285 D166 -1.06239 0.00042 0.00257 -0.00800 -0.00541 -1.06780 D167 3.03159 -0.00039 0.00268 -0.00396 -0.00126 3.03033 D168 1.02438 0.00027 0.00279 -0.01003 -0.00723 1.01714 D169 3.09187 0.00015 0.00349 -0.00539 -0.00189 3.08998 D170 0.90267 -0.00065 0.00360 -0.00135 0.00226 0.90493 D171 -1.10455 0.00001 0.00371 -0.00742 -0.00371 -1.10826 D172 0.95612 0.00036 0.00303 -0.00436 -0.00132 0.95480 D173 -1.23307 -0.00044 0.00314 -0.00032 0.00283 -1.23025 D174 3.04289 0.00022 0.00325 -0.00639 -0.00314 3.03975 D175 -2.77347 0.00003 -0.00371 -0.01905 -0.02275 -2.79622 D176 -0.66369 -0.00007 -0.00437 -0.02411 -0.02849 -0.69218 D177 1.44991 0.00026 -0.00409 -0.02245 -0.02653 1.42338 D178 -1.54992 -0.00011 0.00230 0.00961 0.01192 -1.53800 D179 2.68278 0.00014 0.00156 0.00768 0.00923 2.69201 D180 0.61648 0.00009 0.00158 0.00812 0.00970 0.62618 D181 -2.75265 0.00205 0.01821 0.04564 0.06385 -2.68880 D182 -0.65018 0.00077 0.01746 0.04695 0.06441 -0.58578 D183 1.44105 0.00154 0.01722 0.04524 0.06245 1.50350 D184 1.01133 -0.00080 0.00391 0.00205 0.00589 1.01722 D185 -3.10155 0.00116 0.00464 0.00071 0.00532 -3.09623 D186 -1.06400 -0.00010 0.00440 0.00342 0.00780 -1.05621 D187 0.91357 0.00065 -0.00817 0.01080 0.00261 0.91618 D188 3.02653 0.00060 -0.00646 0.00813 0.00165 3.02817 D189 -1.22639 0.00012 -0.00657 0.01116 0.00458 -1.22181 D190 -1.20945 -0.00011 -0.00785 0.01147 0.00364 -1.20581 D191 0.90351 -0.00017 -0.00614 0.00879 0.00268 0.90618 D192 2.93378 -0.00065 -0.00625 0.01182 0.00560 2.93938 D193 3.01960 0.00048 -0.00810 0.01046 0.00236 3.02196 D194 -1.15062 0.00042 -0.00638 0.00778 0.00139 -1.14923 D195 0.87965 -0.00006 -0.00649 0.01081 0.00432 0.88397 D196 -0.87425 -0.00058 0.00411 0.01607 0.02026 -0.85399 D197 -3.06768 0.00076 0.00068 0.01955 0.02033 -3.04735 D198 1.14901 0.00095 0.00464 0.01821 0.02293 1.17194 D199 -3.06305 -0.00177 0.00394 0.01372 0.01769 -3.04536 D200 1.02671 -0.00042 0.00052 0.01721 0.01776 1.04447 D201 -1.03979 -0.00024 0.00448 0.01586 0.02036 -1.01943 D202 1.19297 -0.00077 0.00509 0.01847 0.02354 1.21651 D203 -1.00045 0.00058 0.00167 0.02196 0.02361 -0.97685 D204 -3.06695 0.00076 0.00563 0.02061 0.02621 -3.04075 D205 -1.54095 0.00006 0.01730 0.01161 0.02894 -1.51202 D206 0.64189 0.00035 0.01908 0.01719 0.03625 0.67814 D207 2.69732 -0.00016 0.01734 0.01156 0.02888 2.72620 D208 -0.93441 -0.00046 0.00151 -0.01737 -0.01583 -0.95025 D209 -3.13162 -0.00090 -0.00255 -0.01460 -0.01714 3.13443 D210 1.09373 -0.00040 0.00050 -0.01520 -0.01469 1.07903 D211 -2.99398 0.00024 0.00328 -0.01965 -0.01636 -3.01034 D212 1.09200 -0.00021 -0.00077 -0.01688 -0.01766 1.07434 D213 -0.96584 0.00029 0.00227 -0.01748 -0.01522 -0.98106 D214 1.18994 -0.00008 0.00220 -0.02145 -0.01924 1.17070 D215 -1.00727 -0.00053 -0.00185 -0.01867 -0.02054 -1.02781 D216 -3.06511 -0.00003 0.00119 -0.01928 -0.01810 -3.08321 D217 1.29420 -0.00141 -0.01501 0.02546 0.01046 1.30466 D218 -0.82296 -0.00057 -0.01394 0.02268 0.00875 -0.81420 D219 -2.89552 -0.00083 -0.01483 0.02202 0.00720 -2.88833 D220 -2.88671 -0.00057 -0.01734 0.02104 0.00369 -2.88302 D221 1.27931 0.00027 -0.01627 0.01826 0.00198 1.28130 D222 -0.79325 0.00002 -0.01716 0.01760 0.00043 -0.79283 D223 -0.79346 -0.00046 -0.01507 0.02445 0.00938 -0.78407 D224 -2.91062 0.00038 -0.01400 0.02168 0.00768 -2.90294 D225 1.30000 0.00012 -0.01489 0.02101 0.00612 1.30612 D226 1.02670 -0.00030 -0.00300 0.02126 0.01825 1.04495 D227 -3.08422 -0.00079 0.00206 0.02672 0.02877 -3.05545 D228 -1.00135 -0.00037 -0.00194 0.02147 0.01952 -0.98182 D229 -3.09368 0.00011 -0.00292 0.02116 0.01824 -3.07544 D230 -0.92141 -0.00038 0.00214 0.02662 0.02876 -0.89265 D231 1.16147 0.00004 -0.00186 0.02137 0.01951 1.18097 D232 -1.05042 -0.00022 -0.00315 0.02335 0.02020 -1.03022 D233 1.12185 -0.00070 0.00191 0.02881 0.03071 1.15257 D234 -3.07846 -0.00029 -0.00210 0.02355 0.02147 -3.05700 D235 1.28160 0.00066 0.01055 0.07172 0.08225 1.36385 D236 -0.86958 0.00066 0.00995 0.07586 0.08582 -0.78376 D237 -2.95690 0.00057 0.01026 0.07548 0.08575 -2.87115 D238 -0.98709 0.00051 0.00374 0.00583 0.00962 -0.97748 D239 1.11301 0.00010 0.00351 0.01185 0.01539 1.12840 D240 -3.07561 0.00021 0.00406 0.00771 0.01183 -3.06378 D241 3.08852 -0.00072 -0.00291 -0.01931 -0.02223 3.06629 D242 1.01288 -0.00015 -0.00596 -0.01721 -0.02317 0.98971 D243 -1.08975 0.00007 -0.00454 -0.01794 -0.02248 -1.11223 D244 0.88985 -0.00007 -0.00873 -0.01551 -0.02424 0.86561 D245 -1.28458 0.00030 -0.00663 -0.02147 -0.02812 -1.31270 D246 2.92597 -0.00001 -0.00858 -0.01760 -0.02621 2.89976 D247 3.07844 0.00098 -0.00739 -0.02175 -0.02909 3.04934 D248 0.90401 0.00135 -0.00529 -0.02771 -0.03297 0.87104 D249 -1.16863 0.00104 -0.00724 -0.02384 -0.03106 -1.19969 D250 -1.16270 -0.00053 -0.00994 -0.01960 -0.02949 -1.19219 D251 2.94606 -0.00016 -0.00785 -0.02556 -0.03337 2.91269 D252 0.87343 -0.00047 -0.00979 -0.02169 -0.03146 0.84197 D253 1.59514 -0.00191 -0.01406 0.04987 0.03570 1.63084 D254 -0.58625 -0.00125 -0.01716 0.05044 0.03336 -0.55289 D255 -2.61065 -0.00144 -0.01602 0.05083 0.03486 -2.57579 D256 1.93109 -0.00082 -0.00681 -0.05783 -0.06465 1.86643 D257 -0.21035 -0.00062 -0.01161 -0.05555 -0.06712 -0.27747 D258 -2.29377 -0.00117 -0.00871 -0.05473 -0.06348 -2.35724 D259 -2.99638 0.00031 0.00297 0.00290 0.00588 -2.99050 D260 -0.89680 -0.00067 0.00262 0.00694 0.00956 -0.88724 D261 1.21109 0.00033 0.00257 0.00406 0.00663 1.21773 D262 1.06664 -0.00004 -0.00566 -0.00845 -0.01405 1.05259 D263 -3.05298 0.00020 -0.00646 -0.00272 -0.00925 -3.06223 D264 -0.97841 0.00032 -0.00562 -0.00526 -0.01087 -0.98928 Item Value Threshold Converged? Maximum Force 0.007206 0.002500 NO RMS Force 0.001081 0.001667 YES Maximum Displacement 0.239065 0.010000 NO RMS Displacement 0.030648 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074415 0.629388 1.621583 2 6 0 -0.707096 -0.700259 1.468693 3 8 0 0.831627 0.736639 0.407100 4 6 0 -0.809385 1.886147 1.831861 5 8 0 -1.963455 -0.749237 2.168066 6 6 0 0.013540 -1.913446 2.071491 7 6 0 1.838959 1.701375 0.332191 8 6 0 -2.074007 1.609219 2.650822 9 8 0 -0.039782 2.951896 2.399282 10 6 0 -2.793840 0.375808 2.099775 11 8 0 1.354837 -2.095347 1.642848 12 8 0 2.871130 1.065908 -0.421220 13 6 0 1.366562 3.016686 -0.357871 14 8 0 -2.927696 2.737631 2.713459 15 8 0 -3.192203 0.714871 0.776133 16 6 0 1.637555 -3.258301 0.920578 17 6 0 4.080354 1.812015 -0.596081 18 6 0 2.483663 3.600487 -1.219564 19 8 0 0.207998 2.768196 -1.149280 20 6 0 -4.000695 -0.245922 0.076975 21 8 0 1.334679 -3.185304 -0.461883 22 6 0 3.132427 -3.563883 1.117300 23 6 0 3.837166 3.334197 -0.576173 24 6 0 5.165396 1.372986 0.384534 25 8 0 2.240150 4.988855 -1.381533 26 6 0 -3.733143 -0.041516 -1.423919 27 6 0 -5.484411 -0.016903 0.392950 28 6 0 2.096404 -2.247185 -1.251401 29 6 0 3.938238 -2.481969 0.406512 30 8 0 3.442880 -3.631776 2.493114 31 8 0 4.815244 4.026685 -1.358854 32 8 0 5.682773 0.123750 -0.061420 33 8 0 -4.613081 -0.884763 -2.194619 34 6 0 -2.311872 -0.372633 -1.853093 35 6 0 -6.388864 -0.854750 -0.523334 36 8 0 -5.768074 -0.248044 1.771614 37 6 0 3.611311 -2.508953 -1.088555 38 6 0 1.689662 -2.446916 -2.698191 39 8 0 5.343907 -2.628884 0.678022 40 6 0 -5.982734 -0.699752 -1.993498 41 8 0 -1.973623 -1.677530 -1.407177 42 8 0 -7.758355 -0.547467 -0.311345 43 8 0 4.391349 -1.614202 -1.855455 44 8 0 0.388411 -1.880889 -2.925260 45 8 0 -6.448902 0.582954 -2.399956 46 1 0 0.767463 0.559375 2.475312 47 1 0 -0.893659 -0.868464 0.407038 48 1 0 -1.105452 2.234611 0.840833 49 1 0 -0.583967 -2.806262 1.852732 50 1 0 0.033892 -1.783387 3.161420 51 1 0 2.205482 1.949458 1.341696 52 1 0 -1.798764 1.380164 3.690067 53 1 0 -0.106926 2.890798 3.365476 54 1 0 -3.674021 0.125701 2.696084 55 1 0 1.133269 3.735627 0.435539 56 1 0 -3.442385 2.729662 1.888332 57 1 0 1.025334 -4.093596 1.283633 58 1 0 4.424874 1.566106 -1.605866 59 1 0 2.463784 3.085283 -2.193447 60 1 0 -0.042961 3.630878 -1.519377 61 1 0 -3.695239 -1.258271 0.360528 62 1 0 3.332167 -4.533286 0.625594 63 1 0 3.834609 3.731020 0.451571 64 1 0 4.739420 1.297759 1.394455 65 1 0 5.973125 2.123673 0.410811 66 1 0 3.035439 5.342596 -1.815827 67 1 0 -3.927553 1.012144 -1.670249 68 1 0 -5.709716 1.041326 0.219206 69 1 0 1.870177 -1.220166 -0.943327 70 1 0 3.662200 -1.509954 0.823669 71 1 0 4.405879 -3.504085 2.544525 72 1 0 5.579065 4.228104 -0.798786 73 1 0 6.051558 -0.392539 0.672354 74 1 0 -2.267447 -0.304829 -2.950398 75 1 0 -1.633720 0.388583 -1.443348 76 1 0 -6.246237 -1.920994 -0.283738 77 1 0 -5.951988 -1.194203 1.887811 78 1 0 3.817652 -3.527497 -1.462659 79 1 0 1.687768 -3.521936 -2.925387 80 1 0 2.426791 -1.943097 -3.334066 81 1 0 5.671132 -3.351834 0.113124 82 1 0 -6.464404 -1.478879 -2.599397 83 1 0 -1.081783 -1.873233 -1.764455 84 1 0 -8.003741 0.134754 -0.954245 85 1 0 4.813685 -0.969387 -1.249412 86 1 0 0.102358 -2.144771 -3.813029 87 1 0 -6.263322 0.665988 -3.349384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1011912 0.0472850 0.0413192 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.9115478882 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32673034 A.U. after 12 cycles Convg = 0.8719D-09 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005976063 RMS 0.001101028 Step number 60 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.88D-01 RLast= 4.41D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -108.62670 0.00094 0.00166 0.00287 0.00293 Eigenvalues --- 0.00367 0.00412 0.00466 0.00512 0.00542 Eigenvalues --- 0.00650 0.00695 0.00735 0.00780 0.00937 Eigenvalues --- 0.00952 0.01028 0.01170 0.01224 0.01306 Eigenvalues --- 0.01308 0.01322 0.01331 0.01343 0.01353 Eigenvalues --- 0.01401 0.01448 0.01528 0.01658 0.01747 Eigenvalues --- 0.01948 0.02349 0.02488 0.02646 0.02828 Eigenvalues --- 0.02911 0.02988 0.03059 0.03164 0.03289 Eigenvalues --- 0.03387 0.03616 0.04017 0.04167 0.04249 Eigenvalues --- 0.04310 0.04430 0.04488 0.04565 0.04584 Eigenvalues --- 0.04644 0.04682 0.04741 0.04824 0.04861 Eigenvalues --- 0.04884 0.04951 0.04994 0.05019 0.05082 Eigenvalues --- 0.05148 0.05212 0.05274 0.05286 0.05393 Eigenvalues --- 0.05523 0.05601 0.05672 0.05752 0.05812 Eigenvalues --- 0.05912 0.05947 0.05972 0.06045 0.06079 Eigenvalues --- 0.06173 0.06238 0.06360 0.06444 0.06495 Eigenvalues --- 0.06567 0.06684 0.06737 0.06857 0.06883 Eigenvalues --- 0.06960 0.07005 0.07071 0.07103 0.07273 Eigenvalues --- 0.07326 0.07407 0.07548 0.07729 0.08013 Eigenvalues --- 0.08079 0.08400 0.08671 0.09004 0.09060 Eigenvalues --- 0.09335 0.09736 0.10373 0.10459 0.10740 Eigenvalues --- 0.11069 0.11235 0.11291 0.11383 0.11725 Eigenvalues --- 0.11758 0.11946 0.12663 0.13250 0.13737 Eigenvalues --- 0.13767 0.13941 0.14358 0.14854 0.15329 Eigenvalues --- 0.15657 0.15817 0.15964 0.16006 0.16017 Eigenvalues --- 0.16032 0.16046 0.16058 0.16132 0.16207 Eigenvalues --- 0.16231 0.16357 0.16616 0.16683 0.16782 Eigenvalues --- 0.17068 0.17144 0.17285 0.17696 0.17805 Eigenvalues --- 0.18246 0.18533 0.18691 0.19058 0.19252 Eigenvalues --- 0.19646 0.19745 0.19921 0.20178 0.20311 Eigenvalues --- 0.21193 0.21318 0.21576 0.22284 0.22419 Eigenvalues --- 0.23343 0.23969 0.24584 0.25175 0.25541 Eigenvalues --- 0.25998 0.26213 0.26473 0.26590 0.26877 Eigenvalues --- 0.27003 0.27017 0.27193 0.27345 0.27573 Eigenvalues --- 0.27636 0.27747 0.27935 0.28418 0.28706 Eigenvalues --- 0.29079 0.30515 0.31881 0.32169 0.34050 Eigenvalues --- 0.34172 0.34203 0.34240 0.34276 0.34283 Eigenvalues --- 0.34296 0.34311 0.34322 0.34337 0.34373 Eigenvalues --- 0.34395 0.34422 0.34429 0.34433 0.34494 Eigenvalues --- 0.34511 0.34520 0.34573 0.34598 0.34624 Eigenvalues --- 0.34630 0.34659 0.34730 0.34779 0.34819 Eigenvalues --- 0.34930 0.35434 0.36320 0.37054 0.37473 Eigenvalues --- 0.37797 0.38002 0.38124 0.38264 0.38699 Eigenvalues --- 0.38918 0.39053 0.39275 0.40106 0.40743 Eigenvalues --- 0.41056 0.41179 0.41314 0.41420 0.41487 Eigenvalues --- 0.41577 0.41723 0.41884 0.41966 0.42199 Eigenvalues --- 0.42377 0.42715 0.44903 0.47242 0.49777 Eigenvalues --- 0.50243 0.51059 0.51151 0.51210 0.51254 Eigenvalues --- 0.51341 0.51363 0.51384 0.51409 0.51465 Eigenvalues --- 0.51572 0.51640 0.52272 0.53097 0.58835 Eigenvalues --- 0.70037 0.83646 2.51340 6.69622 15.43504 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 108.626697 Eigenvector: 1 R1 -0.03085 R2 0.03318 R3 -0.01261 R4 -0.01685 R5 -0.00335 R6 -0.03445 R7 -0.01373 R8 0.01577 R9 0.02615 R10 0.01175 R11 -0.01830 R12 -0.06465 R13 0.01750 R14 -0.00622 R15 -0.00377 R16 -0.03602 R17 -0.00758 R18 0.01539 R19 0.06689 R20 0.02995 R21 -0.00958 R22 -0.00280 R23 -0.03300 R24 0.02073 R25 -0.10136 R26 -0.03513 R27 -0.04089 R28 0.00975 R29 -0.01294 R30 0.00310 R31 -0.02534 R32 0.07783 R33 -0.01259 R34 0.01065 R35 0.01781 R36 0.01954 R37 -0.01785 R38 -0.04094 R39 -0.00518 R40 0.01165 R41 0.00436 R42 -0.03790 R43 -0.07522 R44 -0.00791 R45 0.04063 R46 -0.03159 R47 -0.00354 R48 0.00656 R49 0.00693 R50 0.01279 R51 -0.01680 R52 -0.00396 R53 0.02537 R54 0.00066 R55 0.01958 R56 0.01411 R57 -0.00210 R58 -0.01538 R59 0.02352 R60 -0.00689 R61 -0.02462 R62 0.02327 R63 0.01694 R64 -0.02567 R65 -0.04443 R66 0.01194 R67 -0.00524 R68 0.00292 R69 -0.01554 R70 0.01829 R71 0.06141 R72 -0.01202 R73 0.00546 R74 -0.03203 R75 0.15123 R76 0.03728 R77 0.00728 R78 0.06329 R79 -0.01723 R80 0.07965 R81 -0.01287 R82 -0.00652 R83 0.04127 R84 -0.02385 R85 0.01624 R86 0.02874 R87 -0.11150 R88 -0.00418 R89 0.00711 R90 0.01383 A1 -0.11024 A2 -0.00164 A3 0.01136 A4 0.09143 A5 -0.01284 A6 0.01903 A7 0.04042 A8 0.01896 A9 -0.01875 A10 0.03326 A11 -0.00911 A12 -0.06769 A13 0.23411 A14 0.00336 A15 0.01880 A16 -0.02048 A17 0.01442 A18 -0.02117 A19 0.00230 A20 -0.04680 A21 -0.08936 A22 -0.03327 A23 0.10022 A24 0.04043 A25 -0.00489 A26 -0.00652 A27 -0.07697 A28 0.02533 A29 0.02305 A30 0.01732 A31 -0.01187 A32 0.01988 A33 -0.02275 A34 -0.00187 A35 0.02704 A36 0.02674 A37 -0.00915 A38 -0.01942 A39 0.00439 A40 0.04331 A41 -0.16998 A42 0.00521 A43 0.13262 A44 -0.01367 A45 -0.00178 A46 0.12180 A47 0.01355 A48 -0.00446 A49 0.01302 A50 -0.00460 A51 -0.04098 A52 0.03160 A53 0.00698 A54 0.02546 A55 -0.23112 A56 -0.03987 A57 0.00507 A58 0.03475 A59 -0.00736 A60 0.00892 A61 -0.00087 A62 -0.01718 A63 0.14083 A64 -0.05360 A65 -0.14238 A66 0.05319 A67 0.02324 A68 0.00873 A69 0.00456 A70 -0.01101 A71 -0.00451 A72 -0.00459 A73 0.00663 A74 0.00345 A75 0.07175 A76 -0.07081 A77 -0.00421 A78 0.03179 A79 -0.04625 A80 0.01924 A81 0.00142 A82 -0.01835 A83 0.01421 A84 0.00005 A85 -0.00428 A86 -0.00039 A87 0.00823 A88 0.02188 A89 0.01483 A90 -0.02063 A91 -0.02885 A92 0.00669 A93 0.00591 A94 0.14250 A95 -0.00785 A96 -0.06216 A97 -0.06078 A98 -0.01691 A99 0.00285 A100 -0.01909 A101 -0.01747 A102 -0.08352 A103 0.03081 A104 0.06334 A105 -0.00741 A106 0.01598 A107 -0.00285 A108 -0.05448 A109 0.01424 A110 0.04470 A111 -0.01082 A112 0.01037 A113 -0.02756 A114 0.06061 A115 -0.01618 A116 -0.03519 A117 0.01840 A118 0.00005 A119 0.04697 A120 0.01360 A121 -0.01160 A122 -0.06781 A123 -0.01818 A124 0.03673 A125 0.00589 A126 -0.01274 A127 -0.15765 A128 -0.01350 A129 -0.01432 A130 0.04467 A131 -0.01330 A132 -0.00289 A133 -0.00850 A134 -0.00364 A135 0.02772 A136 -0.09215 A137 0.00510 A138 0.07838 A139 -0.05954 A140 0.04149 A141 0.01835 A142 0.01183 A143 0.04301 A144 -0.00163 A145 -0.06524 A146 0.00498 A147 0.00849 A148 0.09532 A149 -0.00092 A150 -0.01267 A151 -0.02247 A152 -0.06218 A153 0.00308 A154 -0.07517 A155 -0.03339 A156 0.01272 A157 0.01500 A158 0.04298 A159 -0.01154 A160 -0.02881 A161 0.00023 A162 0.23810 A163 -0.03013 A164 -0.05290 A165 -0.04711 D1 -0.05645 D2 -0.14286 D3 -0.05500 D4 -0.02059 D5 -0.10700 D6 -0.01914 D7 0.01192 D8 -0.07449 D9 0.01337 D10 0.01839 D11 0.03831 D12 -0.03212 D13 -0.01173 D14 0.02532 D15 0.02625 D16 -0.08897 D17 -0.05192 D18 -0.05099 D19 -0.03976 D20 -0.00270 D21 -0.00177 D22 0.01497 D23 0.08246 D24 0.01866 D25 0.05948 D26 0.09623 D27 0.06895 D28 -0.02159 D29 0.01516 D30 -0.01212 D31 -0.00172 D32 0.03503 D33 0.00775 D34 -0.09530 D35 -0.10967 D36 -0.05009 D37 0.05186 D38 0.03552 D39 0.04336 D40 0.01218 D41 -0.00415 D42 0.00369 D43 0.01396 D44 -0.00237 D45 0.00547 D46 -0.02077 D47 0.00930 D48 -0.00711 D49 0.00062 D50 0.08722 D51 -0.00974 D52 0.19073 D53 0.11183 D54 0.12312 D55 -0.02026 D56 -0.01290 D57 -0.04119 D58 0.08617 D59 0.04028 D60 0.05337 D61 0.01688 D62 -0.02902 D63 -0.01593 D64 0.02596 D65 -0.01993 D66 -0.00685 D67 -0.01196 D68 0.08503 D69 0.01347 D70 -0.01195 D71 0.08504 D72 0.01349 D73 -0.02653 D74 0.07046 D75 -0.00109 D76 0.00348 D77 0.01450 D78 0.02308 D79 -0.04969 D80 -0.00676 D81 0.05331 D82 0.00751 D83 -0.02450 D84 -0.00240 D85 -0.00604 D86 -0.09680 D87 -0.02954 D88 0.00094 D89 -0.00191 D90 -0.00615 D91 0.01520 D92 0.01236 D93 0.00812 D94 0.01156 D95 0.00872 D96 0.00447 D97 0.00763 D98 -0.01672 D99 0.00104 D100 0.09449 D101 0.05302 D102 0.07778 D103 -0.04198 D104 -0.01507 D105 -0.01542 D106 0.03371 D107 0.02539 D108 0.04352 D109 -0.01710 D110 -0.02543 D111 -0.00729 D112 -0.01103 D113 -0.01936 D114 -0.00122 D115 0.02226 D116 0.03569 D117 0.03217 D118 -0.03683 D119 -0.02339 D120 -0.02691 D121 -0.01948 D122 -0.00604 D123 -0.00957 D124 -0.00767 D125 -0.01701 D126 0.02153 D127 -0.03108 D128 -0.04042 D129 -0.00188 D130 -0.03283 D131 -0.04217 D132 -0.00363 D133 -0.01841 D134 -0.00495 D135 -0.01062 D136 -0.00969 D137 0.00377 D138 -0.00189 D139 -0.00736 D140 0.00610 D141 0.00043 D142 0.00491 D143 -0.00622 D144 -0.00189 D145 0.02228 D146 0.00974 D147 0.02157 D148 -0.00216 D149 -0.01470 D150 -0.00287 D151 0.01184 D152 -0.00070 D153 0.01113 D154 0.03508 D155 0.05015 D156 0.04109 D157 -0.02904 D158 -0.01397 D159 -0.02303 D160 -0.00477 D161 0.01030 D162 0.00123 D163 0.00110 D164 -0.02040 D165 0.00673 D166 0.00379 D167 0.04742 D168 0.00239 D169 0.00113 D170 0.04477 D171 -0.00027 D172 -0.00617 D173 0.03746 D174 -0.00757 D175 0.01286 D176 -0.00352 D177 -0.00121 D178 0.01024 D179 -0.00696 D180 -0.00162 D181 -0.07501 D182 -0.02897 D183 -0.07552 D184 0.02625 D185 -0.04628 D186 0.00361 D187 -0.03055 D188 -0.01538 D189 -0.00265 D190 -0.00070 D191 0.01447 D192 0.02720 D193 -0.03386 D194 -0.01868 D195 -0.00595 D196 0.02130 D197 -0.03286 D198 -0.03216 D199 0.06124 D200 0.00708 D201 0.00778 D202 0.03029 D203 -0.02387 D204 -0.02317 D205 0.01113 D206 -0.00031 D207 0.01619 D208 0.01562 D209 0.06074 D210 0.02670 D211 -0.02041 D212 0.02471 D213 -0.00933 D214 -0.01018 D215 0.03495 D216 0.00090 D217 0.04185 D218 0.01043 D219 0.01456 D220 0.02494 D221 -0.00648 D222 -0.00236 D223 0.02567 D224 -0.00575 D225 -0.00163 D226 0.01064 D227 0.02958 D228 0.00382 D229 0.01543 D230 0.03437 D231 0.00861 D232 0.00747 D233 0.02641 D234 0.00065 D235 -0.01303 D236 -0.03524 D237 0.00111 D238 -0.03020 D239 0.01080 D240 -0.00759 D241 0.03582 D242 -0.00855 D243 0.00391 D244 0.00789 D245 -0.01713 D246 -0.00139 D247 -0.03289 D248 -0.05791 D249 -0.04217 D250 0.02225 D251 -0.00278 D252 0.01296 D253 0.08433 D254 0.05915 D255 0.06306 D256 0.02792 D257 0.02844 D258 0.05568 D259 -0.01245 D260 0.03387 D261 -0.01683 D262 -0.01278 D263 -0.01579 D264 -0.02023 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.67822 0.42333 -0.10155 Cosine: 0.979 > 0.840 Length: 0.944 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.06014319 RMS(Int)= 0.00134733 Iteration 2 RMS(Cart)= 0.00178131 RMS(Int)= 0.00002913 Iteration 3 RMS(Cart)= 0.00000787 RMS(Int)= 0.00002870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002870 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92883 -0.00079 0.00016 -0.00311 -0.00298 2.92585 R2 2.71216 -0.00079 0.00037 -0.00289 -0.00252 2.70964 R3 2.93045 -0.00042 -0.00007 -0.00168 -0.00177 2.92869 R4 2.08219 0.00028 0.00003 0.00007 0.00010 2.08229 R5 2.71882 0.00012 -0.00004 0.00113 0.00108 2.71989 R6 2.89967 0.00067 -0.00016 0.00040 0.00024 2.89991 R7 2.06163 0.00057 0.00013 0.00017 0.00030 2.06193 R8 2.63957 -0.00190 0.00012 0.00060 0.00071 2.64028 R9 2.89483 -0.00036 0.00033 -0.00259 -0.00225 2.89259 R10 2.70573 -0.00032 0.00021 0.00021 0.00041 2.70614 R11 2.06250 0.00040 0.00021 0.00001 0.00022 2.06272 R12 2.64557 0.00130 -0.00075 0.00087 0.00014 2.64571 R13 2.68308 -0.00045 -0.00080 -0.00033 -0.00113 2.68195 R14 2.07181 0.00001 0.00015 0.00015 0.00030 2.07211 R15 2.07464 0.00026 -0.00003 0.00025 0.00022 2.07486 R16 2.69697 0.00062 0.00020 -0.00209 -0.00184 2.69512 R17 2.94542 0.00054 0.00057 0.00201 0.00259 2.94801 R18 2.08298 -0.00038 -0.00031 0.00033 0.00002 2.08300 R19 2.89265 -0.00168 -0.00055 -0.00155 -0.00207 2.89058 R20 2.67650 -0.00046 -0.00028 0.00161 0.00133 2.67783 R21 2.07720 0.00025 -0.00081 0.00103 0.00022 2.07742 R22 1.83388 -0.00015 -0.00008 -0.00067 -0.00075 1.83313 R23 2.68958 0.00086 0.00120 -0.00075 0.00045 2.69003 R24 2.06392 -0.00060 -0.00041 0.00001 -0.00039 2.06353 R25 2.64161 0.00110 0.00052 -0.00441 -0.00389 2.63772 R26 2.70533 -0.00021 -0.00043 -0.00263 -0.00307 2.70225 R27 2.88532 0.00119 -0.00075 -0.00057 -0.00134 2.88398 R28 2.69268 -0.00047 -0.00021 -0.00019 -0.00040 2.69228 R29 2.07078 0.00082 0.00029 0.00042 0.00072 2.07150 R30 1.83780 0.00005 0.00024 0.00068 0.00092 1.83872 R31 2.71595 0.00054 0.00049 -0.00101 -0.00052 2.71543 R32 2.67799 -0.00167 -0.00140 0.00187 0.00051 2.67850 R33 2.90718 -0.00010 -0.00093 0.00052 -0.00038 2.90680 R34 2.07383 -0.00032 0.00011 0.00042 0.00053 2.07436 R35 2.91323 -0.00036 -0.00003 0.00130 0.00124 2.91447 R36 2.88557 -0.00145 0.00009 0.00062 0.00071 2.88628 R37 2.06908 0.00075 -0.00009 -0.00061 -0.00070 2.06839 R38 2.87638 0.00109 -0.00047 -0.00023 -0.00069 2.87569 R39 2.68121 0.00019 0.00006 0.00018 0.00024 2.68146 R40 2.08237 -0.00038 -0.00000 -0.00026 -0.00027 2.08210 R41 1.83622 -0.00017 0.00001 -0.00024 -0.00024 1.83598 R42 2.90677 0.00165 0.00028 -0.00036 -0.00009 2.90668 R43 2.89918 0.00241 0.00039 -0.00338 -0.00300 2.89618 R44 2.06885 0.00027 0.00007 -0.00030 -0.00023 2.06862 R45 2.72778 -0.00026 -0.00047 0.00203 0.00156 2.72934 R46 2.88150 0.00046 -0.00013 0.00290 0.00277 2.88427 R47 2.66837 -0.00034 -0.00014 -0.00104 -0.00118 2.66719 R48 2.08848 -0.00027 0.00050 0.00005 0.00055 2.08903 R49 2.70486 -0.00019 0.00015 0.00020 0.00035 2.70521 R50 2.08190 -0.00030 0.00004 0.00072 0.00076 2.08267 R51 2.69055 -0.00009 0.00094 -0.00327 -0.00233 2.68822 R52 2.07617 0.00025 0.00004 0.00090 0.00094 2.07711 R53 2.08440 -0.00041 -0.00004 0.00119 0.00115 2.08555 R54 1.83822 -0.00010 -0.00007 -0.00040 -0.00047 1.83775 R55 2.72497 -0.00062 0.00003 0.00081 0.00085 2.72582 R56 2.87452 0.00004 -0.00013 -0.00040 -0.00053 2.87399 R57 2.07756 0.00006 0.00007 0.00029 0.00036 2.07792 R58 2.90281 0.00092 -0.00084 0.00266 0.00181 2.90462 R59 2.69550 -0.00067 -0.00062 0.00217 0.00156 2.69706 R60 2.07078 0.00017 0.00016 0.00030 0.00046 2.07123 R61 2.92144 0.00199 0.00058 -0.00034 0.00021 2.92165 R62 2.86500 -0.00105 -0.00034 -0.00109 -0.00143 2.86357 R63 2.07083 -0.00048 -0.00013 -0.00088 -0.00101 2.06982 R64 2.89248 -0.00061 -0.00008 0.00238 0.00227 2.89474 R65 2.71964 0.00079 -0.00047 -0.00299 -0.00347 2.71617 R66 2.06580 -0.00041 -0.00007 -0.00067 -0.00073 2.06507 R67 1.83830 -0.00001 0.00006 -0.00044 -0.00038 1.83792 R68 1.82988 -0.00016 -0.00011 -0.00005 -0.00016 1.82972 R69 1.83311 -0.00059 -0.00121 -0.00282 -0.00404 1.82908 R70 2.63928 0.00025 -0.00104 0.00252 0.00150 2.64078 R71 2.68315 -0.00179 -0.00006 0.00227 0.00220 2.68535 R72 2.07926 0.00047 0.00014 -0.00067 -0.00053 2.07873 R73 2.07632 0.00002 -0.00017 0.00086 0.00069 2.07701 R74 2.89711 0.00044 -0.00108 -0.00010 -0.00117 2.89594 R75 2.68239 -0.00441 0.00017 -0.00601 -0.00584 2.67655 R76 2.08267 -0.00131 -0.00020 -0.00274 -0.00295 2.07972 R77 1.83463 -0.00012 -0.00020 0.00007 -0.00013 1.83450 R78 2.67059 -0.00137 -0.00045 0.00227 0.00181 2.67240 R79 2.08724 0.00053 0.00060 0.00073 0.00133 2.08857 R80 2.71569 -0.00147 -0.00027 0.00473 0.00446 2.72015 R81 2.07637 0.00039 0.00020 -0.00039 -0.00019 2.07618 R82 2.07141 0.00012 0.00000 -0.00036 -0.00036 2.07105 R83 1.84075 -0.00169 -0.00003 -0.00080 -0.00082 1.83993 R84 2.69102 -0.00015 0.00062 0.00116 0.00178 2.69280 R85 2.07540 -0.00050 -0.00003 -0.00120 -0.00123 2.07417 R86 1.85282 -0.00041 -0.00029 0.00127 0.00098 1.85380 R87 1.83114 0.00277 0.00019 -0.00210 -0.00192 1.82923 R88 1.85294 -0.00096 -0.00017 -0.00253 -0.00271 1.85023 R89 1.83176 -0.00052 -0.00007 -0.00034 -0.00042 1.83135 R90 1.83483 -0.00034 -0.00013 -0.00013 -0.00027 1.83457 A1 1.82004 0.00069 0.00087 -0.00248 -0.00158 1.81846 A2 2.00564 0.00048 0.00023 -0.00149 -0.00137 2.00427 A3 1.91674 -0.00008 -0.00058 0.00461 0.00406 1.92080 A4 1.93357 -0.00188 -0.00047 -0.00121 -0.00165 1.93192 A5 1.90556 0.00126 -0.00036 0.00009 -0.00029 1.90527 A6 1.88064 -0.00038 0.00028 0.00054 0.00084 1.88147 A7 2.00598 -0.00061 0.00095 -0.00650 -0.00561 2.00037 A8 1.98529 0.00046 -0.00130 0.00782 0.00655 1.99185 A9 1.89072 -0.00071 0.00035 -0.00106 -0.00070 1.89002 A10 1.76423 -0.00140 -0.00130 -0.00327 -0.00454 1.75969 A11 1.89490 0.00073 0.00032 0.00596 0.00629 1.90119 A12 1.91846 0.00168 0.00100 -0.00294 -0.00196 1.91650 A13 2.06858 -0.00064 -0.00126 0.00153 0.00027 2.06885 A14 1.97848 -0.00014 0.00095 -0.00292 -0.00202 1.97645 A15 1.92904 -0.00074 0.00045 -0.00023 0.00025 1.92930 A16 1.86526 0.00057 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-0.00057 0.00672 -0.02216 -0.01540 1.29517 D125 -0.81520 0.00015 0.00757 -0.01863 -0.01102 -0.82622 D126 -2.88272 -0.00091 0.00682 -0.01524 -0.00837 -2.89109 D127 -2.74279 0.00018 0.00767 -0.02349 -0.01585 -2.75864 D128 1.41463 0.00089 0.00853 -0.01996 -0.01147 1.40316 D129 -0.65289 -0.00016 0.00778 -0.01657 -0.00883 -0.66172 D130 -0.69751 0.00067 0.00700 -0.01864 -0.01165 -0.70916 D131 -2.82327 0.00138 0.00785 -0.01511 -0.00727 -2.83054 D132 1.39239 0.00033 0.00710 -0.01172 -0.00463 1.38777 D133 1.15467 0.00027 0.00181 -0.00090 0.00081 1.15548 D134 -3.03721 -0.00002 0.00186 0.00215 0.00396 -3.03326 D135 -0.96574 0.00016 0.00216 0.00162 0.00374 -0.96200 D136 -3.02637 0.00019 0.00105 -0.00217 -0.00117 -3.02754 D137 -0.93507 -0.00010 0.00110 0.00088 0.00197 -0.93309 D138 1.13641 0.00009 0.00140 0.00035 0.00175 1.13816 D139 -0.89700 0.00013 0.00197 -0.00242 -0.00050 -0.89750 D140 1.19430 -0.00016 0.00202 0.00063 0.00265 1.19695 D141 -3.01741 0.00002 0.00232 0.00010 0.00243 -3.01498 D142 2.99637 0.00017 0.00050 -0.00497 -0.00449 2.99188 D143 0.87448 -0.00022 0.00119 -0.00376 -0.00255 0.87193 D144 -1.22686 -0.00001 0.00033 -0.00307 -0.00275 -1.22961 D145 -3.04245 -0.00080 0.00599 -0.00720 -0.00120 -3.04364 D146 1.14548 -0.00049 0.00696 -0.01191 -0.00495 1.14053 D147 -0.95760 -0.00073 0.00702 -0.01011 -0.00310 -0.96070 D148 -0.95318 -0.00003 0.00642 -0.00090 0.00553 -0.94765 D149 -3.04845 0.00028 0.00739 -0.00562 0.00178 -3.04666 D150 1.13166 0.00004 0.00745 -0.00381 0.00363 1.13529 D151 1.17554 -0.00022 0.00689 -0.00415 0.00275 1.17829 D152 -0.91972 0.00010 0.00786 -0.00886 -0.00100 -0.92072 D153 -3.02280 -0.00014 0.00791 -0.00706 0.00085 -3.02195 D154 2.96420 -0.00061 -0.00238 0.01599 0.01360 2.97780 D155 -1.12532 -0.00099 -0.00425 0.02021 0.01596 -1.10936 D156 0.89323 -0.00088 -0.00260 0.01630 0.01371 0.90693 D157 0.91096 0.00070 -0.00247 0.00907 0.00657 0.91754 D158 3.10463 0.00032 -0.00434 0.01330 0.00893 3.11356 D159 -1.16001 0.00043 -0.00269 0.00939 0.00668 -1.15333 D160 -1.20046 0.00028 -0.00371 0.01429 0.01058 -1.18989 D161 0.99321 -0.00010 -0.00558 0.01851 0.01293 1.00614 D162 3.01175 0.00001 -0.00393 0.01460 0.01068 3.02243 D163 0.95863 0.00033 -0.00442 -0.00990 -0.01438 0.94425 D164 3.04845 0.00189 -0.00435 -0.01174 -0.01612 3.03233 D165 -1.15285 0.00039 -0.00496 -0.01317 -0.01813 -1.17098 D166 -1.06780 0.00077 0.00051 0.00150 0.00206 -1.06574 D167 3.03033 -0.00090 -0.00074 -0.00293 -0.00365 3.02668 D168 1.01714 0.00026 0.00105 0.00346 0.00453 1.02167 D169 3.08998 0.00064 -0.00025 0.00216 0.00195 3.09193 D170 0.90493 -0.00103 -0.00149 -0.00227 -0.00376 0.90117 D171 -1.10826 0.00013 0.00029 0.00413 0.00442 -1.10384 D172 0.95480 0.00080 -0.00051 0.00397 0.00348 0.95829 D173 -1.23025 -0.00086 -0.00176 -0.00046 -0.00222 -1.23247 D174 3.03975 0.00030 0.00003 0.00593 0.00595 3.04570 D175 -2.79622 -0.00030 0.01045 0.04897 0.05945 -2.73678 D176 -0.69218 0.00010 0.01156 0.04825 0.05978 -0.63240 D177 1.42338 0.00037 0.01117 0.04916 0.06034 1.48372 D178 -1.53800 -0.00046 -0.00380 0.00654 0.00271 -1.53529 D179 2.69201 0.00044 -0.00331 0.00363 0.00036 2.69237 D180 0.62618 0.00008 -0.00334 0.00490 0.00155 0.62773 D181 -2.68880 0.00200 -0.02481 -0.02602 -0.05084 -2.73964 D182 -0.58578 0.00044 -0.02550 -0.03044 -0.05594 -0.64171 D183 1.50350 0.00226 -0.02482 -0.02873 -0.05355 1.44995 D184 1.01722 -0.00074 -0.00443 -0.00248 -0.00693 1.01029 D185 -3.09623 0.00124 -0.00520 -0.00157 -0.00677 -3.10300 D186 -1.05621 -0.00010 -0.00561 0.00070 -0.00491 -1.06112 D187 0.91618 0.00074 -0.00128 -0.00685 -0.00813 0.90805 D188 3.02817 0.00046 -0.00156 -0.00345 -0.00502 3.02316 D189 -1.22181 0.00003 -0.00171 -0.00264 -0.00436 -1.22617 D190 -1.20581 0.00005 -0.00184 -0.00888 -0.01071 -1.21652 D191 0.90618 -0.00024 -0.00212 -0.00548 -0.00760 0.89859 D192 2.93938 -0.00067 -0.00228 -0.00467 -0.00694 2.93245 D193 3.02196 0.00079 -0.00132 -0.00988 -0.01120 3.01076 D194 -1.14923 0.00051 -0.00160 -0.00648 -0.00808 -1.15732 D195 0.88397 0.00008 -0.00176 -0.00567 -0.00743 0.87654 D196 -0.85399 -0.00056 -0.00397 -0.01367 -0.01763 -0.87163 D197 -3.04735 0.00096 -0.00458 -0.02015 -0.02472 -3.07207 D198 1.17194 0.00099 -0.00484 -0.00386 -0.00871 1.16323 D199 -3.04536 -0.00187 -0.00218 -0.01860 -0.02077 -3.06613 D200 1.04447 -0.00035 -0.00279 -0.02508 -0.02786 1.01661 D201 -1.01943 -0.00032 -0.00305 -0.00879 -0.01185 -1.03128 D202 1.21651 -0.00082 -0.00435 -0.01363 -0.01798 1.19853 D203 -0.97685 0.00070 -0.00495 -0.02011 -0.02507 -1.00191 D204 -3.04075 0.00072 -0.00522 -0.00381 -0.00906 -3.04980 D205 -1.51202 0.00009 -0.01366 0.05347 0.03983 -1.47219 D206 0.67814 0.00034 -0.01573 0.05485 0.03911 0.71725 D207 2.72620 -0.00004 -0.01412 0.05347 0.03934 2.76554 D208 -0.95025 -0.00081 0.00603 0.02672 0.03279 -0.91746 D209 3.13443 -0.00098 0.00647 0.02725 0.03376 -3.11499 D210 1.07903 -0.00075 0.00572 0.02967 0.03541 1.11444 D211 -3.01034 0.00028 0.00626 0.02894 0.03521 -2.97512 D212 1.07434 0.00011 0.00671 0.02947 0.03619 1.11053 D213 -0.98106 0.00033 0.00596 0.03189 0.03784 -0.94322 D214 1.17070 -0.00011 0.00718 0.02959 0.03676 1.20746 D215 -1.02781 -0.00028 0.00763 0.03011 0.03773 -0.99008 D216 -3.08321 -0.00005 0.00687 0.03253 0.03938 -3.04383 D217 1.30466 -0.00141 -0.00070 -0.05167 -0.05234 1.25233 D218 -0.81420 -0.00050 -0.00033 -0.04926 -0.04955 -0.86376 D219 -2.88833 -0.00067 0.00006 -0.05230 -0.05221 -2.94054 D220 -2.88302 -0.00065 0.00135 -0.04729 -0.04597 -2.92899 D221 1.28130 0.00026 0.00172 -0.04488 -0.04319 1.23810 D222 -0.79283 0.00009 0.00211 -0.04793 -0.04585 -0.83868 D223 -0.78407 -0.00051 -0.00017 -0.04891 -0.04908 -0.83316 D224 -2.90294 0.00040 0.00020 -0.04650 -0.04630 -2.94924 D225 1.30612 0.00023 0.00058 -0.04954 -0.04896 1.25716 D226 1.04495 -0.00091 -0.00488 -0.02283 -0.02776 1.01718 D227 -3.05545 -0.00094 -0.00813 -0.02854 -0.03670 -3.09215 D228 -0.98182 -0.00046 -0.00541 -0.02864 -0.03406 -1.01588 D229 -3.07544 -0.00086 -0.00449 -0.01661 -0.02113 -3.09657 D230 -0.89265 -0.00089 -0.00774 -0.02232 -0.03007 -0.92272 D231 1.18097 -0.00041 -0.00502 -0.02242 -0.02742 1.15355 D232 -1.03022 -0.00063 -0.00524 -0.02693 -0.03219 -1.06241 D233 1.15257 -0.00066 -0.00849 -0.03264 -0.04112 1.11145 D234 -3.05700 -0.00018 -0.00577 -0.03275 -0.03848 -3.09547 D235 1.36385 0.00070 -0.03387 -0.04826 -0.08217 1.28168 D236 -0.78376 0.00054 -0.03495 -0.05553 -0.09044 -0.87420 D237 -2.87115 0.00012 -0.03496 -0.04891 -0.08387 -2.95502 D238 -0.97748 0.00054 -0.00270 -0.00152 -0.00423 -0.98171 D239 1.12840 -0.00032 -0.00457 -0.00534 -0.00990 1.11850 D240 -3.06378 0.00013 -0.00340 -0.00265 -0.00605 -3.06983 D241 3.06629 -0.00096 0.00648 -0.01734 -0.01086 3.05543 D242 0.98971 0.00007 0.00712 -0.02135 -0.01423 0.97547 D243 -1.11223 -0.00017 0.00688 -0.02054 -0.01366 -1.12589 D244 0.86561 -0.00002 0.00729 0.00872 0.01600 0.88160 D245 -1.31270 0.00051 0.00855 0.01513 0.02368 -1.28902 D246 2.89976 -0.00001 0.00795 0.01130 0.01925 2.91901 D247 3.04934 0.00128 0.00870 0.02385 0.03253 3.08188 D248 0.87104 0.00181 0.00996 0.03026 0.04021 0.91125 D249 -1.19969 0.00129 0.00936 0.02642 0.03578 -1.16390 D250 -1.19219 -0.00031 0.00831 0.00192 0.01021 -1.18198 D251 2.91269 0.00022 0.00957 0.00833 0.01789 2.93058 D252 0.84197 -0.00029 0.00897 0.00450 0.01346 0.85543 D253 1.63084 -0.00186 -0.01651 -0.16432 -0.18078 1.45006 D254 -0.55289 -0.00126 -0.01652 -0.17005 -0.18654 -0.73943 D255 -2.57579 -0.00140 -0.01630 -0.16584 -0.18223 -2.75802 D256 1.86643 -0.00055 0.02157 0.08503 0.10654 1.97297 D257 -0.27747 -0.00038 0.02226 0.08150 0.10382 -0.17365 D258 -2.35724 -0.00104 0.02128 0.08339 0.10467 -2.25257 D259 -2.99050 0.00037 -0.00314 0.01694 0.01380 -2.97670 D260 -0.88724 -0.00088 -0.00410 0.01869 0.01459 -0.87265 D261 1.21773 0.00059 -0.00310 0.01686 0.01376 1.23149 D262 1.05259 -0.00007 0.00780 -0.01772 -0.00992 1.04267 D263 -3.06223 0.00028 0.00602 -0.02397 -0.01796 -3.08019 D264 -0.98928 0.00035 0.00660 -0.02105 -0.01444 -1.00373 Item Value Threshold Converged? Maximum Force 0.005976 0.002500 NO RMS Force 0.001101 0.001667 YES Maximum Displacement 0.272599 0.010000 NO RMS Displacement 0.060052 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075192 0.674153 1.614473 2 6 0 -0.717953 -0.647850 1.471537 3 8 0 0.851380 0.750233 0.411244 4 6 0 -0.798938 1.942713 1.783342 5 8 0 -1.971636 -0.674143 2.178067 6 6 0 -0.017275 -1.868839 2.082386 7 6 0 1.880764 1.692204 0.339439 8 6 0 -2.067996 1.697058 2.603195 9 8 0 -0.022765 3.019994 2.319741 10 6 0 -2.793459 0.455261 2.082231 11 8 0 1.315469 -2.091546 1.648337 12 8 0 2.906870 1.028694 -0.396019 13 6 0 1.449060 3.013463 -0.368780 14 8 0 -2.918553 2.830033 2.633904 15 8 0 -3.186792 0.766725 0.750075 16 6 0 1.547569 -3.247015 0.900449 17 6 0 4.135471 1.741371 -0.561701 18 6 0 2.576538 3.539497 -1.252619 19 8 0 0.274122 2.799010 -1.145488 20 6 0 -3.999830 -0.209305 0.078401 21 8 0 1.257204 -3.137011 -0.482522 22 6 0 3.028146 -3.617936 1.091265 23 6 0 3.924061 3.268612 -0.599537 24 6 0 5.185848 1.315599 0.462135 25 8 0 2.362488 4.926029 -1.465172 26 6 0 -3.733135 -0.054669 -1.428538 27 6 0 -5.481896 0.028730 0.387679 28 6 0 2.054305 -2.209831 -1.251275 29 6 0 3.880887 -2.544805 0.419856 30 8 0 3.330094 -3.743611 2.464262 31 8 0 4.916801 3.913346 -1.404575 32 8 0 5.670991 0.033336 0.082564 33 8 0 -4.617505 -0.917811 -2.172520 34 6 0 -2.311991 -0.401933 -1.844159 35 6 0 -6.382326 -0.849205 -0.496063 36 8 0 -5.766672 -0.144427 1.775439 37 6 0 3.562866 -2.500577 -1.077948 38 6 0 1.661298 -2.391265 -2.703468 39 8 0 5.276710 -2.751867 0.693236 40 6 0 -5.987225 -0.727099 -1.971677 41 8 0 -1.972018 -1.688154 -1.344785 42 8 0 -7.757103 -0.578560 -0.289082 43 8 0 4.352683 -1.575835 -1.799699 44 8 0 0.344723 -1.854456 -2.928081 45 8 0 -6.447190 0.551298 -2.401404 46 1 0 0.754531 0.615504 2.480063 47 1 0 -0.905704 -0.821563 0.410816 48 1 0 -1.087301 2.260118 0.779564 49 1 0 -0.640756 -2.749736 1.888389 50 1 0 0.021250 -1.719012 3.169402 51 1 0 2.239384 1.940539 1.351730 52 1 0 -1.797111 1.495319 3.649347 53 1 0 -0.130762 3.018995 3.283761 54 1 0 -3.675672 0.227011 2.683899 55 1 0 1.252724 3.756101 0.413251 56 1 0 -3.354935 2.859224 1.764730 57 1 0 0.898613 -4.063236 1.243373 58 1 0 4.497311 1.450512 -1.552911 59 1 0 2.545327 2.989054 -2.206560 60 1 0 0.061000 3.663574 -1.534123 61 1 0 -3.695332 -1.213024 0.391642 62 1 0 3.191042 -4.578933 0.569726 63 1 0 3.928130 3.701781 0.413859 64 1 0 4.733148 1.296112 1.463550 65 1 0 6.012747 2.046346 0.477634 66 1 0 3.166404 5.245548 -1.909435 67 1 0 -3.925217 0.991514 -1.707280 68 1 0 -5.710715 1.078880 0.172848 69 1 0 1.846051 -1.181227 -0.937766 70 1 0 3.646775 -1.577269 0.870686 71 1 0 4.290148 -3.600602 2.525648 72 1 0 5.684984 4.118621 -0.852071 73 1 0 6.049536 -0.444688 0.834255 74 1 0 -2.265202 -0.376614 -2.942889 75 1 0 -1.634450 0.374759 -1.462420 76 1 0 -6.230644 -1.904540 -0.223196 77 1 0 -5.912874 -1.090464 1.936815 78 1 0 3.764002 -3.504393 -1.494376 79 1 0 1.685559 -3.460838 -2.953448 80 1 0 2.388442 -1.855858 -3.324529 81 1 0 5.566141 -3.516604 0.164651 82 1 0 -6.475025 -1.516414 -2.557990 83 1 0 -1.083913 -1.900831 -1.703084 84 1 0 -7.973895 0.191280 -0.834373 85 1 0 4.847657 -1.025565 -1.158734 86 1 0 0.068214 -2.120064 -3.818116 87 1 0 -6.253912 0.620467 -3.350263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1017042 0.0474245 0.0413541 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6965.6337544678 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32672897 A.U. after 12 cycles Convg = 0.2866D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009360777 RMS 0.001263826 Step number 61 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.72D-03 RLast= 5.73D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -109.33156 0.00157 0.00205 0.00281 0.00292 Eigenvalues --- 0.00346 0.00412 0.00456 0.00479 0.00528 Eigenvalues --- 0.00595 0.00692 0.00729 0.00810 0.00945 Eigenvalues --- 0.00954 0.01021 0.01166 0.01240 0.01307 Eigenvalues --- 0.01311 0.01315 0.01335 0.01338 0.01349 Eigenvalues --- 0.01400 0.01460 0.01536 0.01662 0.01760 Eigenvalues --- 0.01967 0.02336 0.02493 0.02637 0.02824 Eigenvalues --- 0.02905 0.02986 0.03064 0.03139 0.03291 Eigenvalues --- 0.03391 0.03668 0.04044 0.04157 0.04262 Eigenvalues --- 0.04293 0.04447 0.04491 0.04567 0.04608 Eigenvalues --- 0.04655 0.04697 0.04739 0.04825 0.04859 Eigenvalues --- 0.04882 0.04942 0.04995 0.05020 0.05107 Eigenvalues --- 0.05184 0.05239 0.05267 0.05308 0.05396 Eigenvalues --- 0.05518 0.05603 0.05672 0.05794 0.05849 Eigenvalues --- 0.05915 0.05963 0.05999 0.06054 0.06133 Eigenvalues --- 0.06188 0.06269 0.06370 0.06451 0.06525 Eigenvalues --- 0.06589 0.06689 0.06757 0.06863 0.06903 Eigenvalues --- 0.06974 0.07005 0.07109 0.07130 0.07268 Eigenvalues --- 0.07318 0.07401 0.07547 0.07753 0.08015 Eigenvalues --- 0.08094 0.08378 0.08654 0.08996 0.09098 Eigenvalues --- 0.09326 0.09737 0.10384 0.10472 0.10749 Eigenvalues --- 0.11051 0.11245 0.11263 0.11385 0.11737 Eigenvalues --- 0.11780 0.11968 0.12656 0.13444 0.13731 Eigenvalues --- 0.13776 0.13962 0.14291 0.14851 0.15313 Eigenvalues --- 0.15644 0.15847 0.15966 0.16004 0.16013 Eigenvalues --- 0.16032 0.16045 0.16061 0.16146 0.16208 Eigenvalues --- 0.16300 0.16362 0.16652 0.16742 0.16794 Eigenvalues --- 0.17126 0.17160 0.17298 0.17724 0.17865 Eigenvalues --- 0.18155 0.18550 0.18746 0.19059 0.19293 Eigenvalues --- 0.19612 0.19743 0.19929 0.20202 0.20562 Eigenvalues --- 0.21005 0.21366 0.21724 0.22315 0.22462 Eigenvalues --- 0.23330 0.23964 0.24569 0.25235 0.25569 Eigenvalues --- 0.26030 0.26266 0.26561 0.26587 0.26832 Eigenvalues --- 0.26980 0.27067 0.27147 0.27347 0.27557 Eigenvalues --- 0.27664 0.27777 0.27971 0.28428 0.28720 Eigenvalues --- 0.29215 0.31150 0.32159 0.32266 0.34024 Eigenvalues --- 0.34168 0.34203 0.34226 0.34271 0.34277 Eigenvalues --- 0.34292 0.34316 0.34322 0.34369 0.34379 Eigenvalues --- 0.34390 0.34410 0.34431 0.34441 0.34490 Eigenvalues --- 0.34513 0.34522 0.34578 0.34598 0.34626 Eigenvalues --- 0.34640 0.34654 0.34770 0.34778 0.34823 Eigenvalues --- 0.34938 0.35536 0.36247 0.36932 0.37588 Eigenvalues --- 0.37605 0.37935 0.38086 0.38554 0.38731 Eigenvalues --- 0.38966 0.39060 0.39276 0.40176 0.40705 Eigenvalues --- 0.41105 0.41180 0.41340 0.41420 0.41454 Eigenvalues --- 0.41660 0.41771 0.41966 0.42172 0.42344 Eigenvalues --- 0.42563 0.42797 0.44372 0.47489 0.49823 Eigenvalues --- 0.50244 0.51045 0.51147 0.51172 0.51270 Eigenvalues --- 0.51340 0.51367 0.51375 0.51414 0.51463 Eigenvalues --- 0.51570 0.51690 0.52316 0.53144 0.56532 Eigenvalues --- 0.70312 0.90690 2.55700 6.63942 15.37675 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 109.331560 Eigenvector: 1 R1 -0.03146 R2 0.03287 R3 -0.01277 R4 -0.01687 R5 -0.00346 R6 -0.03457 R7 -0.01363 R8 0.01521 R9 0.02613 R10 0.01171 R11 -0.01824 R12 -0.06460 R13 0.01759 R14 -0.00625 R15 -0.00373 R16 -0.03621 R17 -0.00745 R18 0.01539 R19 0.06705 R20 0.02991 R21 -0.00951 R22 -0.00286 R23 -0.03302 R24 0.02068 R25 -0.10156 R26 -0.03547 R27 -0.04068 R28 0.00967 R29 -0.01280 R30 0.00314 R31 -0.02544 R32 0.07779 R33 -0.01238 R34 0.01061 R35 0.01787 R36 0.01943 R37 -0.01775 R38 -0.04079 R39 -0.00518 R40 0.01160 R41 0.00435 R42 -0.03776 R43 -0.07488 R44 -0.00792 R45 0.04080 R46 -0.03138 R47 -0.00363 R48 0.00649 R49 0.00688 R50 0.01277 R51 -0.01701 R52 -0.00391 R53 0.02537 R54 0.00064 R55 0.01944 R56 0.01432 R57 -0.00211 R58 -0.01502 R59 0.02356 R60 -0.00690 R61 -0.02448 R62 0.02322 R63 0.01687 R64 -0.02576 R65 -0.04446 R66 0.01190 R67 -0.00526 R68 0.00292 R69 -0.01546 R70 0.01852 R71 0.06128 R72 -0.01196 R73 0.00552 R74 -0.03194 R75 0.15072 R76 0.03712 R77 0.00729 R78 0.06332 R79 -0.01722 R80 0.07969 R81 -0.01285 R82 -0.00651 R83 0.04110 R84 -0.02403 R85 0.01618 R86 0.02881 R87 -0.11136 R88 -0.00449 R89 0.00704 R90 0.01383 A1 -0.11050 A2 -0.00150 A3 0.01118 A4 0.09141 A5 -0.01262 A6 0.01922 A7 0.04017 A8 0.01888 A9 -0.01852 A10 0.03369 A11 -0.00907 A12 -0.06764 A13 0.23487 A14 0.00343 A15 0.01856 A16 -0.02051 A17 0.01478 A18 -0.02156 A19 0.00238 A20 -0.04684 A21 -0.09092 A22 -0.03266 A23 0.10050 A24 0.04158 A25 -0.00468 A26 -0.00654 A27 -0.07743 A28 0.02593 A29 0.02287 A30 0.01729 A31 -0.01178 A32 0.01984 A33 -0.02309 A34 -0.00190 A35 0.02724 A36 0.02685 A37 -0.00903 A38 -0.01948 A39 0.00436 A40 0.04325 A41 -0.16989 A42 0.00516 A43 0.13238 A44 -0.01354 A45 -0.00125 A46 0.12226 A47 0.01342 A48 -0.00473 A49 0.01322 A50 -0.00458 A51 -0.04102 A52 0.03178 A53 0.00687 A54 0.02540 A55 -0.23043 A56 -0.04070 A57 0.00509 A58 0.03495 A59 -0.00699 A60 0.00893 A61 -0.00081 A62 -0.01719 A63 0.14021 A64 -0.05347 A65 -0.14164 A66 0.05331 A67 0.02341 A68 0.00873 A69 0.00459 A70 -0.01104 A71 -0.00440 A72 -0.00467 A73 0.00661 A74 0.00341 A75 0.07140 A76 -0.07077 A77 -0.00416 A78 0.03190 A79 -0.04619 A80 0.01920 A81 0.00128 A82 -0.01879 A83 0.01429 A84 0.00028 A85 -0.00416 A86 -0.00021 A87 0.00810 A88 0.02162 A89 0.01492 A90 -0.02056 A91 -0.02872 A92 0.00673 A93 0.00585 A94 0.14221 A95 -0.00774 A96 -0.06242 A97 -0.06041 A98 -0.01673 A99 0.00282 A100 -0.01908 A101 -0.01743 A102 -0.08329 A103 0.03072 A104 0.06336 A105 -0.00740 A106 0.01576 A107 -0.00262 A108 -0.05440 A109 0.01416 A110 0.04454 A111 -0.01085 A112 0.01031 A113 -0.02768 A114 0.06033 A115 -0.01591 A116 -0.03480 A117 0.01835 A118 -0.00010 A119 0.04705 A120 0.01410 A121 -0.01175 A122 -0.06817 A123 -0.01832 A124 0.03653 A125 0.00581 A126 -0.01271 A127 -0.15794 A128 -0.01347 A129 -0.01400 A130 0.04452 A131 -0.01342 A132 -0.00299 A133 -0.00867 A134 -0.00358 A135 0.02747 A136 -0.09221 A137 0.00472 A138 0.07806 A139 -0.05895 A140 0.04134 A141 0.01839 A142 0.01174 A143 0.04348 A144 -0.00189 A145 -0.06567 A146 0.00515 A147 0.00860 A148 0.09502 A149 -0.00074 A150 -0.01256 A151 -0.02251 A152 -0.06206 A153 0.00298 A154 -0.07508 A155 -0.03314 A156 0.01279 A157 0.01488 A158 0.04297 A159 -0.01153 A160 -0.02884 A161 0.00048 A162 0.23778 A163 -0.03002 A164 -0.05285 A165 -0.04702 D1 -0.05696 D2 -0.14353 D3 -0.05539 D4 -0.02091 D5 -0.10748 D6 -0.01934 D7 0.01191 D8 -0.07466 D9 0.01347 D10 0.01896 D11 0.03878 D12 -0.03187 D13 -0.01197 D14 0.02544 D15 0.02628 D16 -0.08957 D17 -0.05216 D18 -0.05132 D19 -0.04007 D20 -0.00266 D21 -0.00182 D22 0.01502 D23 0.08177 D24 0.01836 D25 0.05938 D26 0.09659 D27 0.06903 D28 -0.02161 D29 0.01560 D30 -0.01196 D31 -0.00221 D32 0.03499 D33 0.00744 D34 -0.09525 D35 -0.10981 D36 -0.04994 D37 0.05180 D38 0.03565 D39 0.04338 D40 0.01204 D41 -0.00411 D42 0.00362 D43 0.01381 D44 -0.00234 D45 0.00539 D46 -0.02096 D47 0.00944 D48 -0.00718 D49 0.00061 D50 0.08674 D51 -0.00992 D52 0.19112 D53 0.11161 D54 0.12335 D55 -0.01956 D56 -0.01272 D57 -0.04099 D58 0.08651 D59 0.04046 D60 0.05362 D61 0.01697 D62 -0.02908 D63 -0.01592 D64 0.02603 D65 -0.02002 D66 -0.00685 D67 -0.01175 D68 0.08523 D69 0.01362 D70 -0.01192 D71 0.08506 D72 0.01345 D73 -0.02641 D74 0.07057 D75 -0.00104 D76 0.00337 D77 0.01471 D78 0.02311 D79 -0.05007 D80 -0.00713 D81 0.05309 D82 0.00717 D83 -0.02478 D84 -0.00255 D85 -0.00585 D86 -0.09628 D87 -0.02973 D88 0.00110 D89 -0.00186 D90 -0.00609 D91 0.01528 D92 0.01232 D93 0.00809 D94 0.01168 D95 0.00872 D96 0.00450 D97 0.00780 D98 -0.01689 D99 0.00103 D100 0.09464 D101 0.05304 D102 0.07755 D103 -0.04205 D104 -0.01508 D105 -0.01564 D106 0.03408 D107 0.02567 D108 0.04381 D109 -0.01730 D110 -0.02571 D111 -0.00757 D112 -0.01098 D113 -0.01939 D114 -0.00125 D115 0.02226 D116 0.03556 D117 0.03204 D118 -0.03663 D119 -0.02333 D120 -0.02684 D121 -0.01937 D122 -0.00607 D123 -0.00959 D124 -0.00790 D125 -0.01682 D126 0.02154 D127 -0.03153 D128 -0.04045 D129 -0.00209 D130 -0.03307 D131 -0.04200 D132 -0.00364 D133 -0.01857 D134 -0.00507 D135 -0.01067 D136 -0.00976 D137 0.00375 D138 -0.00186 D139 -0.00744 D140 0.00607 D141 0.00046 D142 0.00493 D143 -0.00627 D144 -0.00191 D145 0.02187 D146 0.00934 D147 0.02117 D148 -0.00216 D149 -0.01469 D150 -0.00286 D151 0.01183 D152 -0.00069 D153 0.01113 D154 0.03489 D155 0.05003 D156 0.04088 D157 -0.02903 D158 -0.01388 D159 -0.02303 D160 -0.00480 D161 0.01035 D162 0.00120 D163 0.00093 D164 -0.01991 D165 0.00684 D166 0.00372 D167 0.04722 D168 0.00225 D169 0.00116 D170 0.04467 D171 -0.00030 D172 -0.00618 D173 0.03732 D174 -0.00765 D175 0.01311 D176 -0.00370 D177 -0.00117 D178 0.01016 D179 -0.00685 D180 -0.00160 D181 -0.07456 D182 -0.02881 D183 -0.07572 D184 0.02617 D185 -0.04613 D186 0.00358 D187 -0.03061 D188 -0.01537 D189 -0.00273 D190 -0.00060 D191 0.01463 D192 0.02727 D193 -0.03391 D194 -0.01868 D195 -0.00604 D196 0.02107 D197 -0.03291 D198 -0.03194 D199 0.06090 D200 0.00692 D201 0.00789 D202 0.03010 D203 -0.02388 D204 -0.02291 D205 0.01116 D206 -0.00006 D207 0.01615 D208 0.01526 D209 0.06050 D210 0.02648 D211 -0.02050 D212 0.02475 D213 -0.00927 D214 -0.01036 D215 0.03489 D216 0.00087 D217 0.04179 D218 0.01040 D219 0.01452 D220 0.02481 D221 -0.00659 D222 -0.00246 D223 0.02569 D224 -0.00570 D225 -0.00158 D226 0.01019 D227 0.02921 D228 0.00352 D229 0.01513 D230 0.03415 D231 0.00846 D232 0.00722 D233 0.02624 D234 0.00055 D235 -0.01287 D236 -0.03501 D237 0.00100 D238 -0.03015 D239 0.01095 D240 -0.00747 D241 0.03575 D242 -0.00862 D243 0.00394 D244 0.00792 D245 -0.01707 D246 -0.00138 D247 -0.03282 D248 -0.05781 D249 -0.04213 D250 0.02234 D251 -0.00264 D252 0.01304 D253 0.08390 D254 0.05837 D255 0.06401 D256 0.02815 D257 0.02816 D258 0.05559 D259 -0.01232 D260 0.03366 D261 -0.01672 D262 -0.01282 D263 -0.01587 D264 -0.02023 Cosine: 0.944 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.01657042 RMS(Int)= 0.00025616 Iteration 2 RMS(Cart)= 0.00032057 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92585 0.00124 0.00000 0.00096 0.00096 2.92681 R2 2.70964 0.00032 0.00000 0.00084 0.00084 2.71048 R3 2.92869 0.00043 0.00000 0.00026 0.00026 2.92894 R4 2.08229 0.00036 0.00000 0.00004 0.00004 2.08233 R5 2.71989 0.00031 0.00000 -0.00014 -0.00014 2.71975 R6 2.89991 0.00141 0.00000 -0.00036 -0.00036 2.89956 R7 2.06193 0.00016 0.00000 0.00070 0.00070 2.06262 R8 2.64028 -0.00118 0.00000 -0.00197 -0.00197 2.63830 R9 2.89259 0.00005 0.00000 0.00183 0.00183 2.89442 R10 2.70614 -0.00052 0.00000 -0.00028 -0.00028 2.70586 R11 2.06272 0.00049 0.00000 -0.00014 -0.00014 2.06258 R12 2.64571 0.00149 0.00000 0.00063 0.00063 2.64633 R13 2.68195 0.00046 0.00000 0.00015 0.00015 2.68210 R14 2.07211 -0.00015 0.00000 -0.00018 -0.00018 2.07193 R15 2.07486 0.00017 0.00000 0.00016 0.00016 2.07502 R16 2.69512 0.00086 0.00000 0.00095 0.00095 2.69607 R17 2.94801 0.00048 0.00000 0.00038 0.00038 2.94840 R18 2.08300 -0.00026 0.00000 0.00021 0.00021 2.08321 R19 2.89058 -0.00148 0.00000 0.00075 0.00075 2.89133 R20 2.67783 -0.00119 0.00000 -0.00013 -0.00013 2.67770 R21 2.07742 -0.00001 0.00000 0.00026 0.00026 2.07768 R22 1.83313 0.00007 0.00000 0.00012 0.00012 1.83325 R23 2.69003 0.00183 0.00000 -0.00136 -0.00136 2.68867 R24 2.06353 -0.00066 0.00000 0.00012 0.00012 2.06365 R25 2.63772 0.00358 0.00000 0.00189 0.00189 2.63961 R26 2.70225 0.00124 0.00000 0.00108 0.00108 2.70334 R27 2.88398 0.00095 0.00000 0.00041 0.00041 2.88439 R28 2.69228 -0.00048 0.00000 -0.00096 -0.00096 2.69132 R29 2.07150 0.00052 0.00000 0.00079 0.00079 2.07228 R30 1.83872 -0.00043 0.00000 -0.00063 -0.00063 1.83809 R31 2.71543 0.00143 0.00000 -0.00086 -0.00086 2.71458 R32 2.67850 -0.00175 0.00000 0.00083 0.00083 2.67933 R33 2.90680 -0.00012 0.00000 -0.00057 -0.00057 2.90623 R34 2.07436 -0.00050 0.00000 -0.00081 -0.00081 2.07355 R35 2.91447 -0.00072 0.00000 -0.00081 -0.00081 2.91365 R36 2.88628 -0.00089 0.00000 -0.00008 -0.00008 2.88620 R37 2.06839 0.00075 0.00000 0.00059 0.00059 2.06898 R38 2.87569 0.00086 0.00000 0.00019 0.00019 2.87587 R39 2.68146 0.00028 0.00000 0.00011 0.00011 2.68157 R40 2.08210 -0.00037 0.00000 -0.00028 -0.00028 2.08182 R41 1.83598 0.00004 0.00000 0.00011 0.00011 1.83610 R42 2.90668 0.00275 0.00000 0.00176 0.00176 2.90844 R43 2.89618 0.00341 0.00000 0.00311 0.00311 2.89929 R44 2.06862 0.00049 0.00000 0.00049 0.00049 2.06910 R45 2.72934 -0.00111 0.00000 -0.00089 -0.00089 2.72845 R46 2.88427 -0.00076 0.00000 -0.00062 -0.00062 2.88365 R47 2.66719 0.00062 0.00000 0.00061 0.00061 2.66780 R48 2.08903 -0.00032 0.00000 -0.00097 -0.00097 2.08806 R49 2.70521 -0.00037 0.00000 -0.00035 -0.00035 2.70487 R50 2.08267 -0.00040 0.00000 -0.00025 -0.00025 2.08242 R51 2.68822 -0.00018 0.00000 0.00052 0.00052 2.68874 R52 2.07711 0.00014 0.00000 -0.00016 -0.00016 2.07695 R53 2.08555 -0.00070 0.00000 -0.00018 -0.00018 2.08537 R54 1.83775 0.00016 0.00000 0.00017 0.00017 1.83791 R55 2.72582 -0.00113 0.00000 -0.00072 -0.00072 2.72510 R56 2.87399 -0.00029 0.00000 0.00002 0.00002 2.87401 R57 2.07792 -0.00000 0.00000 -0.00017 -0.00017 2.07775 R58 2.90462 0.00034 0.00000 0.00089 0.00089 2.90551 R59 2.69706 -0.00140 0.00000 -0.00105 -0.00105 2.69601 R60 2.07123 0.00019 0.00000 -0.00037 -0.00037 2.07086 R61 2.92165 0.00129 0.00000 0.00090 0.00089 2.92254 R62 2.86357 -0.00098 0.00000 0.00040 0.00040 2.86397 R63 2.06982 -0.00057 0.00000 -0.00006 -0.00006 2.06975 R64 2.89474 -0.00146 0.00000 -0.00281 -0.00281 2.89194 R65 2.71617 0.00107 0.00000 0.00109 0.00109 2.71726 R66 2.06507 -0.00030 0.00000 0.00013 0.00013 2.06520 R67 1.83792 0.00036 0.00000 0.00006 0.00006 1.83798 R68 1.82972 -0.00008 0.00000 0.00004 0.00004 1.82977 R69 1.82908 0.00070 0.00000 0.00137 0.00137 1.83045 R70 2.64078 0.00043 0.00000 0.00161 0.00161 2.64239 R71 2.68535 -0.00304 0.00000 -0.00300 -0.00300 2.68235 R72 2.07873 0.00038 0.00000 0.00068 0.00068 2.07941 R73 2.07701 -0.00014 0.00000 -0.00008 -0.00008 2.07694 R74 2.89594 0.00002 0.00000 0.00039 0.00039 2.89633 R75 2.67655 -0.00201 0.00000 0.00123 0.00123 2.67778 R76 2.07972 -0.00086 0.00000 0.00045 0.00045 2.08018 R77 1.83450 0.00016 0.00000 0.00029 0.00029 1.83479 R78 2.67240 -0.00177 0.00000 -0.00021 -0.00021 2.67218 R79 2.08857 0.00072 0.00000 -0.00011 -0.00011 2.08846 R80 2.72015 -0.00322 0.00000 -0.00275 -0.00275 2.71739 R81 2.07618 0.00044 0.00000 0.00031 0.00031 2.07649 R82 2.07105 0.00033 0.00000 0.00035 0.00035 2.07140 R83 1.83993 -0.00099 0.00000 -0.00051 -0.00051 1.83942 R84 2.69280 -0.00105 0.00000 -0.00278 -0.00278 2.69002 R85 2.07417 -0.00038 0.00000 0.00037 0.00037 2.07454 R86 1.85380 -0.00111 0.00000 -0.00014 -0.00014 1.85366 R87 1.82923 0.00418 0.00000 0.00182 0.00182 1.83104 R88 1.85023 -0.00043 0.00000 0.00004 0.00004 1.85027 R89 1.83135 -0.00041 0.00000 -0.00028 -0.00028 1.83106 R90 1.83457 -0.00029 0.00000 0.00012 0.00012 1.83469 A1 1.81846 0.00262 0.00000 0.00120 0.00120 1.81966 A2 2.00427 -0.00044 0.00000 0.00116 0.00115 2.00542 A3 1.92080 0.00034 0.00000 -0.00153 -0.00153 1.91927 A4 1.93192 -0.00199 0.00000 0.00137 0.00137 1.93329 A5 1.90527 0.00056 0.00000 -0.00017 -0.00017 1.90510 A6 1.88147 -0.00096 0.00000 -0.00197 -0.00197 1.87951 A7 2.00037 -0.00090 0.00000 -0.00103 -0.00104 1.99934 A8 1.99185 0.00156 0.00000 -0.00386 -0.00386 1.98799 A9 1.89002 -0.00025 0.00000 0.00136 0.00136 1.89138 A10 1.75969 -0.00208 0.00000 0.00252 0.00251 1.76221 A11 1.90119 0.00025 0.00000 0.00009 0.00009 1.90128 A12 1.91650 0.00144 0.00000 0.00109 0.00109 1.91759 A13 2.06885 -0.00335 0.00000 0.00258 0.00258 2.07143 A14 1.97645 0.00012 0.00000 0.00103 0.00102 1.97747 A15 1.92930 -0.00119 0.00000 -0.00231 -0.00231 1.92698 A16 1.86170 0.00104 0.00000 0.00333 0.00333 1.86503 A17 1.94924 -0.00027 0.00000 -0.00056 -0.00055 1.94868 A18 1.89672 0.00030 0.00000 -0.00180 -0.00180 1.89492 A19 1.84304 0.00011 0.00000 0.00047 0.00047 1.84351 A20 2.05212 0.00194 0.00000 0.00021 0.00020 2.05232 A21 2.01738 0.00517 0.00000 -0.00579 -0.00580 2.01158 A22 1.88510 -0.00100 0.00000 -0.00160 -0.00163 1.88347 A23 1.87710 -0.00211 0.00000 0.00514 0.00515 1.88225 A24 1.93241 -0.00221 0.00000 -0.00259 -0.00262 1.92979 A25 1.86633 -0.00057 0.00000 0.00476 0.00477 1.87110 A26 1.88045 0.00049 0.00000 0.00080 0.00080 1.88126 A27 1.81617 0.00226 0.00000 -0.00021 -0.00021 1.81596 A28 1.97193 -0.00169 0.00000 -0.00050 -0.00050 1.97142 A29 1.92239 0.00008 0.00000 0.00202 0.00202 1.92442 A30 1.93801 -0.00077 0.00000 -0.00152 -0.00152 1.93649 A31 1.92231 0.00037 0.00000 0.00029 0.00029 1.92260 A32 1.89245 -0.00016 0.00000 -0.00004 -0.00004 1.89242 A33 1.91886 0.00054 0.00000 -0.00045 -0.00045 1.91840 A34 1.96160 0.00050 0.00000 -0.00150 -0.00149 1.96011 A35 1.91226 -0.00078 0.00000 0.00081 0.00081 1.91306 A36 1.95173 -0.00093 0.00000 0.00182 0.00182 1.95355 A37 1.86711 0.00043 0.00000 -0.00178 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-1.17098 0.00065 0.00000 0.00831 0.00830 -1.16267 D166 -1.06574 0.00049 0.00000 -0.00218 -0.00218 -1.06792 D167 3.02668 -0.00052 0.00000 -0.00066 -0.00066 3.02603 D168 1.02167 0.00019 0.00000 -0.00469 -0.00469 1.01698 D169 3.09193 0.00008 0.00000 -0.00141 -0.00141 3.09052 D170 0.90117 -0.00092 0.00000 0.00012 0.00012 0.90129 D171 -1.10384 -0.00021 0.00000 -0.00392 -0.00392 -1.10776 D172 0.95829 0.00035 0.00000 -0.00248 -0.00248 0.95581 D173 -1.23247 -0.00065 0.00000 -0.00095 -0.00096 -1.23343 D174 3.04570 0.00006 0.00000 -0.00499 -0.00499 3.04071 D175 -2.73678 -0.00048 0.00000 -0.02081 -0.02081 -2.75758 D176 -0.63240 0.00006 0.00000 -0.02269 -0.02269 -0.65509 D177 1.48372 0.00003 0.00000 -0.02165 -0.02165 1.46207 D178 -1.53529 -0.00031 0.00000 0.00356 0.00356 -1.53173 D179 2.69237 0.00024 0.00000 0.00503 0.00503 2.69740 D180 0.62773 0.00012 0.00000 0.00564 0.00564 0.63337 D181 -2.73964 0.00117 0.00000 0.01945 0.01945 -2.72018 D182 -0.64171 0.00076 0.00000 0.02353 0.02353 -0.61818 D183 1.44995 0.00174 0.00000 0.02193 0.02193 1.47188 D184 1.01029 -0.00112 0.00000 0.00292 0.00292 1.01321 D185 -3.10300 0.00248 0.00000 0.00290 0.00290 -3.10010 D186 -1.06112 0.00007 0.00000 0.00244 0.00244 -1.05868 D187 0.90805 0.00154 0.00000 0.00472 0.00472 0.91277 D188 3.02316 0.00061 0.00000 0.00448 0.00447 3.02763 D189 -1.22617 0.00011 0.00000 0.00301 0.00301 -1.22316 D190 -1.21652 0.00040 0.00000 0.00519 0.00519 -1.21132 D191 0.89859 -0.00053 0.00000 0.00495 0.00495 0.90353 D192 2.93245 -0.00103 0.00000 0.00348 0.00348 2.93593 D193 3.01076 0.00169 0.00000 0.00463 0.00463 3.01539 D194 -1.15732 0.00076 0.00000 0.00438 0.00438 -1.15294 D195 0.87654 0.00026 0.00000 0.00291 0.00291 0.87946 D196 -0.87163 -0.00067 0.00000 0.00066 0.00066 -0.87097 D197 -3.07207 0.00114 0.00000 0.00565 0.00565 -3.06642 D198 1.16323 0.00056 0.00000 -0.00206 -0.00206 1.16117 D199 -3.06613 -0.00192 0.00000 0.00014 0.00014 -3.06599 D200 1.01661 -0.00011 0.00000 0.00514 0.00513 1.02174 D201 -1.03128 -0.00069 0.00000 -0.00258 -0.00258 -1.03386 D202 1.19853 -0.00094 0.00000 0.00128 0.00128 1.19981 D203 -1.00191 0.00088 0.00000 0.00627 0.00627 -0.99564 D204 -3.04980 0.00029 0.00000 -0.00144 -0.00144 -3.05124 D205 -1.47219 0.00006 0.00000 0.01010 0.01010 -1.46209 D206 0.71725 0.00007 0.00000 0.00862 0.00862 0.72587 D207 2.76554 -0.00016 0.00000 0.00959 0.00959 2.77513 D208 -0.91746 -0.00109 0.00000 -0.00719 -0.00719 -0.92465 D209 -3.11499 -0.00099 0.00000 -0.00418 -0.00418 -3.11918 D210 1.11444 -0.00099 0.00000 -0.00602 -0.00603 1.10841 D211 -2.97512 -0.00000 0.00000 -0.00781 -0.00781 -2.98293 D212 1.11053 0.00009 0.00000 -0.00480 -0.00480 1.10573 D213 -0.94322 0.00009 0.00000 -0.00664 -0.00665 -0.94987 D214 1.20746 -0.00034 0.00000 -0.00874 -0.00874 1.19872 D215 -0.99008 -0.00024 0.00000 -0.00574 -0.00574 -0.99581 D216 -3.04383 -0.00024 0.00000 -0.00758 -0.00758 -3.05141 D217 1.25233 -0.00104 0.00000 0.00975 0.00976 1.26209 D218 -0.86376 -0.00019 0.00000 0.00943 0.00943 -0.85432 D219 -2.94054 -0.00035 0.00000 0.01133 0.01134 -2.92920 D220 -2.92899 -0.00061 0.00000 0.00916 0.00916 -2.91984 D221 1.23810 0.00024 0.00000 0.00884 0.00883 1.24694 D222 -0.83868 0.00008 0.00000 0.01074 0.01074 -0.82794 D223 -0.83316 -0.00052 0.00000 0.00933 0.00933 -0.82383 D224 -2.94924 0.00032 0.00000 0.00900 0.00900 -2.94024 D225 1.25716 0.00016 0.00000 0.01091 0.01091 1.26807 D226 1.01718 -0.00039 0.00000 0.00456 0.00455 1.02174 D227 -3.09215 -0.00063 0.00000 0.00546 0.00546 -3.08669 D228 -1.01588 -0.00006 0.00000 0.00386 0.00386 -1.01203 D229 -3.09657 -0.00083 0.00000 0.00250 0.00250 -3.09407 D230 -0.92272 -0.00108 0.00000 0.00341 0.00341 -0.91930 D231 1.15355 -0.00050 0.00000 0.00181 0.00181 1.15536 D232 -1.06241 -0.00024 0.00000 0.00663 0.00662 -1.05579 D233 1.11145 -0.00048 0.00000 0.00753 0.00753 1.11898 D234 -3.09547 0.00009 0.00000 0.00593 0.00593 -3.08955 D235 1.28168 0.00056 0.00000 0.06519 0.06519 1.34687 D236 -0.87420 0.00079 0.00000 0.06760 0.06760 -0.80660 D237 -2.95502 0.00017 0.00000 0.06652 0.06652 -2.88850 D238 -0.98171 0.00092 0.00000 -0.00223 -0.00223 -0.98394 D239 1.11850 -0.00043 0.00000 0.00069 0.00069 1.11919 D240 -3.06983 0.00013 0.00000 -0.00096 -0.00096 -3.07079 D241 3.05543 -0.00164 0.00000 -0.00510 -0.00510 3.05033 D242 0.97547 -0.00014 0.00000 -0.00366 -0.00366 0.97182 D243 -1.12589 -0.00019 0.00000 -0.00403 -0.00403 -1.12992 D244 0.88160 0.00004 0.00000 0.00174 0.00174 0.88334 D245 -1.28902 0.00045 0.00000 -0.00150 -0.00150 -1.29052 D246 2.91901 0.00021 0.00000 -0.00089 -0.00089 2.91812 D247 3.08188 0.00067 0.00000 -0.00455 -0.00455 3.07733 D248 0.91125 0.00108 0.00000 -0.00779 -0.00779 0.90346 D249 -1.16390 0.00084 0.00000 -0.00718 -0.00718 -1.17108 D250 -1.18198 0.00005 0.00000 0.00554 0.00554 -1.17644 D251 2.93058 0.00046 0.00000 0.00231 0.00230 2.93288 D252 0.85543 0.00022 0.00000 0.00292 0.00291 0.85834 D253 1.45006 -0.00123 0.00000 0.07384 0.07385 1.52391 D254 -0.73943 -0.00021 0.00000 0.07853 0.07853 -0.66090 D255 -2.75802 -0.00077 0.00000 0.07452 0.07451 -2.68351 D256 1.97297 -0.00070 0.00000 -0.03449 -0.03450 1.93847 D257 -0.17365 -0.00036 0.00000 -0.03274 -0.03273 -0.20638 D258 -2.25257 -0.00101 0.00000 -0.03210 -0.03210 -2.28467 D259 -2.97670 0.00052 0.00000 0.00943 0.00943 -2.96726 D260 -0.87265 -0.00099 0.00000 0.00835 0.00835 -0.86430 D261 1.23149 0.00073 0.00000 0.00839 0.00839 1.23987 D262 1.04267 -0.00022 0.00000 -0.00603 -0.00603 1.03664 D263 -3.08019 0.00064 0.00000 -0.00202 -0.00202 -3.08220 D264 -1.00373 0.00039 0.00000 -0.00281 -0.00281 -1.00654 Item Value Threshold Converged? Maximum Force 0.009361 0.002500 NO RMS Force 0.001264 0.001667 YES Maximum Displacement 0.098301 0.010000 NO RMS Displacement 0.016530 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072544 0.670271 1.622989 2 6 0 -0.713116 -0.656564 1.477976 3 8 0 0.848267 0.754850 0.419501 4 6 0 -0.807470 1.933866 1.799600 5 8 0 -1.965806 -0.690282 2.185803 6 6 0 -0.000491 -1.870906 2.087777 7 6 0 1.870994 1.702428 0.346655 8 6 0 -2.077053 1.678520 2.617486 9 8 0 -0.034441 3.008353 2.345658 10 6 0 -2.794926 0.434257 2.090751 11 8 0 1.323936 -2.090162 1.627074 12 8 0 2.900123 1.045162 -0.391154 13 6 0 1.430226 3.020100 -0.363109 14 8 0 -2.931680 2.808266 2.650743 15 8 0 -3.188623 0.747872 0.759977 16 6 0 1.556080 -3.251547 0.886528 17 6 0 4.125036 1.765604 -0.555495 18 6 0 2.555310 3.552235 -1.246722 19 8 0 0.258991 2.795841 -1.141710 20 6 0 -3.998831 -0.222396 0.077590 21 8 0 1.270108 -3.142945 -0.497921 22 6 0 3.034610 -3.626492 1.082841 23 6 0 3.904315 3.291113 -0.592494 24 6 0 5.177687 1.340421 0.466181 25 8 0 2.331831 4.936947 -1.461812 26 6 0 -3.731453 -0.043795 -1.427528 27 6 0 -5.483490 0.006704 0.389333 28 6 0 2.071139 -2.213792 -1.259289 29 6 0 3.890538 -2.553755 0.415620 30 8 0 3.331253 -3.753737 2.457182 31 8 0 4.893275 3.942052 -1.396864 32 8 0 5.668392 0.061678 0.080896 33 8 0 -4.608013 -0.902848 -2.184635 34 6 0 -2.307626 -0.374813 -1.847238 35 6 0 -6.378207 -0.863332 -0.508727 36 8 0 -5.770998 -0.186620 1.773293 37 6 0 3.578454 -2.511035 -1.081958 38 6 0 1.679705 -2.384344 -2.713446 39 8 0 5.285478 -2.763271 0.694601 40 6 0 -5.979213 -0.719068 -1.981507 41 8 0 -1.961204 -1.666912 -1.372603 42 8 0 -7.753868 -0.593075 -0.302670 43 8 0 4.377956 -1.590877 -1.798666 44 8 0 0.371949 -1.830246 -2.938266 45 8 0 -6.444699 0.560982 -2.395195 46 1 0 0.752552 0.612271 2.488125 47 1 0 -0.900993 -0.830855 0.416994 48 1 0 -1.098072 2.259566 0.799210 49 1 0 -0.623276 -2.754498 1.904633 50 1 0 0.054439 -1.718472 3.173810 51 1 0 2.230414 1.954698 1.357811 52 1 0 -1.807133 1.472566 3.663213 53 1 0 -0.137174 2.993498 3.310201 54 1 0 -3.675954 0.197852 2.691119 55 1 0 1.226342 3.762637 0.417669 56 1 0 -3.406215 2.810350 1.801679 57 1 0 0.903845 -4.064237 1.230247 58 1 0 4.489423 1.478651 -1.547258 59 1 0 2.527714 3.000208 -2.199687 60 1 0 0.039810 3.658212 -1.531996 61 1 0 -3.690359 -1.229761 0.375776 62 1 0 3.197411 -4.586738 0.560976 63 1 0 3.904545 3.725668 0.420174 64 1 0 4.729032 1.316777 1.469236 65 1 0 6.002041 2.073898 0.481403 66 1 0 3.133908 5.263043 -1.904809 67 1 0 -3.930259 1.004979 -1.691041 68 1 0 -5.715833 1.058997 0.190362 69 1 0 1.866350 -1.186535 -0.939270 70 1 0 3.652326 -1.585957 0.863903 71 1 0 4.294189 -3.632724 2.521138 72 1 0 5.661172 4.148577 -0.844385 73 1 0 6.033547 -0.423679 0.835439 74 1 0 -2.260800 -0.328024 -2.945619 75 1 0 -1.635368 0.399185 -1.451077 76 1 0 -6.218699 -1.921220 -0.249587 77 1 0 -5.905959 -1.136222 1.924096 78 1 0 3.776938 -3.515813 -1.497187 79 1 0 1.691703 -3.453531 -2.966673 80 1 0 2.416040 -1.857151 -3.331016 81 1 0 5.590420 -3.489173 0.122286 82 1 0 -6.461485 -1.503203 -2.579595 83 1 0 -1.073425 -1.871720 -1.736050 84 1 0 -7.990026 0.140569 -0.889913 85 1 0 4.849348 -1.023673 -1.154660 86 1 0 0.088571 -2.094592 -3.826351 87 1 0 -6.247434 0.645282 -3.342072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1012992 0.0474106 0.0413383 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6961.0878811081 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32711979 A.U. after 11 cycles Convg = 0.1596D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006956846 RMS 0.000966989 Step number 62 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.38D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -111.82970 0.00176 0.00236 0.00290 0.00293 Eigenvalues --- 0.00366 0.00425 0.00454 0.00472 0.00535 Eigenvalues --- 0.00618 0.00688 0.00746 0.00812 0.00934 Eigenvalues --- 0.00958 0.01023 0.01121 0.01214 0.01288 Eigenvalues --- 0.01309 0.01317 0.01330 0.01341 0.01364 Eigenvalues --- 0.01397 0.01434 0.01485 0.01658 0.01774 Eigenvalues --- 0.01968 0.02315 0.02493 0.02637 0.02819 Eigenvalues --- 0.02909 0.02987 0.03051 0.03123 0.03305 Eigenvalues --- 0.03401 0.03634 0.04060 0.04131 0.04259 Eigenvalues --- 0.04293 0.04463 0.04485 0.04570 0.04593 Eigenvalues --- 0.04655 0.04693 0.04744 0.04824 0.04866 Eigenvalues --- 0.04895 0.04934 0.04997 0.05022 0.05096 Eigenvalues --- 0.05186 0.05225 0.05268 0.05313 0.05421 Eigenvalues --- 0.05515 0.05601 0.05675 0.05782 0.05847 Eigenvalues --- 0.05916 0.05966 0.05980 0.06051 0.06101 Eigenvalues --- 0.06187 0.06251 0.06369 0.06453 0.06529 Eigenvalues --- 0.06590 0.06678 0.06746 0.06864 0.06912 Eigenvalues --- 0.06949 0.06998 0.07091 0.07121 0.07269 Eigenvalues --- 0.07322 0.07363 0.07569 0.07712 0.08021 Eigenvalues --- 0.08086 0.08340 0.08672 0.08987 0.09029 Eigenvalues --- 0.09327 0.09756 0.10392 0.10458 0.10707 Eigenvalues --- 0.10946 0.11158 0.11255 0.11346 0.11720 Eigenvalues --- 0.11782 0.11957 0.12640 0.13235 0.13722 Eigenvalues --- 0.13773 0.13934 0.14103 0.14823 0.15297 Eigenvalues --- 0.15602 0.15844 0.15951 0.15997 0.16012 Eigenvalues --- 0.16039 0.16042 0.16058 0.16128 0.16201 Eigenvalues --- 0.16287 0.16400 0.16460 0.16783 0.16892 Eigenvalues --- 0.17098 0.17165 0.17292 0.17601 0.17721 Eigenvalues --- 0.18065 0.18549 0.18734 0.19055 0.19236 Eigenvalues --- 0.19531 0.19740 0.19914 0.20064 0.20393 Eigenvalues --- 0.20868 0.21382 0.21783 0.22311 0.22466 Eigenvalues --- 0.23315 0.23968 0.24542 0.25247 0.25573 Eigenvalues --- 0.26018 0.26260 0.26572 0.26627 0.26740 Eigenvalues --- 0.26956 0.27033 0.27084 0.27387 0.27567 Eigenvalues --- 0.27645 0.27770 0.27959 0.28333 0.28591 Eigenvalues --- 0.29207 0.30030 0.31806 0.32159 0.33745 Eigenvalues --- 0.34156 0.34185 0.34204 0.34261 0.34277 Eigenvalues --- 0.34295 0.34316 0.34318 0.34342 0.34373 Eigenvalues --- 0.34389 0.34410 0.34431 0.34432 0.34491 Eigenvalues --- 0.34514 0.34517 0.34577 0.34598 0.34615 Eigenvalues --- 0.34627 0.34660 0.34737 0.34781 0.34828 Eigenvalues --- 0.34924 0.35284 0.36026 0.36689 0.37255 Eigenvalues --- 0.37624 0.37925 0.38076 0.38451 0.38780 Eigenvalues --- 0.38827 0.39042 0.39276 0.40094 0.40676 Eigenvalues --- 0.40971 0.41162 0.41229 0.41444 0.41462 Eigenvalues --- 0.41667 0.41723 0.42025 0.42116 0.42305 Eigenvalues --- 0.42506 0.42669 0.43665 0.47516 0.49693 Eigenvalues --- 0.50296 0.51043 0.51119 0.51177 0.51269 Eigenvalues --- 0.51339 0.51363 0.51371 0.51416 0.51465 Eigenvalues --- 0.51590 0.51712 0.51795 0.53060 0.56096 Eigenvalues --- 0.70591 0.87012 2.45063 6.79325 15.38294 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 111.829698 Eigenvector: 1 R1 -0.03177 R2 0.03308 R3 -0.01299 R4 -0.01693 R5 -0.00345 R6 -0.03442 R7 -0.01358 R8 0.01431 R9 0.02646 R10 0.01157 R11 -0.01817 R12 -0.06447 R13 0.01810 R14 -0.00642 R15 -0.00364 R16 -0.03646 R17 -0.00717 R18 0.01545 R19 0.06710 R20 0.02971 R21 -0.00953 R22 -0.00293 R23 -0.03259 R24 0.02056 R25 -0.10133 R26 -0.03569 R27 -0.04049 R28 0.00945 R29 -0.01254 R30 0.00303 R31 -0.02519 R32 0.07795 R33 -0.01253 R34 0.01046 R35 0.01781 R36 0.01910 R37 -0.01751 R38 -0.04070 R39 -0.00510 R40 0.01151 R41 0.00441 R42 -0.03675 R43 -0.07390 R44 -0.00779 R45 0.04085 R46 -0.03174 R47 -0.00351 R48 0.00633 R49 0.00673 R50 0.01271 R51 -0.01753 R52 -0.00384 R53 0.02535 R54 0.00069 R55 0.01914 R56 0.01456 R57 -0.00214 R58 -0.01477 R59 0.02324 R60 -0.00689 R61 -0.02384 R62 0.02297 R63 0.01673 R64 -0.02690 R65 -0.04451 R66 0.01185 R67 -0.00519 R68 0.00292 R69 -0.01529 R70 0.01922 R71 0.06048 R72 -0.01186 R73 0.00557 R74 -0.03222 R75 0.15094 R76 0.03698 R77 0.00746 R78 0.06325 R79 -0.01708 R80 0.07921 R81 -0.01278 R82 -0.00643 R83 0.04090 R84 -0.02496 R85 0.01611 R86 0.02874 R87 -0.11061 R88 -0.00509 R89 0.00684 R90 0.01385 A1 -0.11119 A2 -0.00150 A3 0.01145 A4 0.09197 A5 -0.01246 A6 0.01905 A7 0.04022 A8 0.01938 A9 -0.01894 A10 0.03381 A11 -0.00902 A12 -0.06781 A13 0.23679 A14 0.00351 A15 0.01819 A16 -0.02029 A17 0.01508 A18 -0.02172 A19 0.00241 A20 -0.04680 A21 -0.09118 A22 -0.03369 A23 0.10136 A24 0.04102 A25 -0.00427 A26 -0.00648 A27 -0.07780 A28 0.02603 A29 0.02304 A30 0.01708 A31 -0.01153 A32 0.01988 A33 -0.02332 A34 -0.00173 A35 0.02733 A36 0.02687 A37 -0.00895 A38 -0.01958 A39 0.00431 A40 0.04310 A41 -0.16926 A42 0.00511 A43 0.13177 A44 -0.01341 A45 -0.00120 A46 0.12226 A47 0.01384 A48 -0.00480 A49 0.01331 A50 -0.00459 A51 -0.04126 A52 0.03196 A53 0.00686 A54 0.02521 A55 -0.22816 A56 -0.04246 A57 0.00656 A58 0.03506 A59 -0.00665 A60 0.00930 A61 -0.00149 A62 -0.01724 A63 0.13993 A64 -0.05321 A65 -0.14135 A66 0.05319 A67 0.02329 A68 0.00891 A69 0.00442 A70 -0.01108 A71 -0.00433 A72 -0.00474 A73 0.00663 A74 0.00342 A75 0.07117 A76 -0.07055 A77 -0.00403 A78 0.03181 A79 -0.04612 A80 0.01924 A81 0.00045 A82 -0.01872 A83 0.01472 A84 -0.00011 A85 -0.00459 A86 0.00008 A87 0.00810 A88 0.02150 A89 0.01489 A90 -0.02044 A91 -0.02856 A92 0.00664 A93 0.00578 A94 0.14175 A95 -0.00751 A96 -0.06237 A97 -0.06073 A98 -0.01626 A99 0.00274 A100 -0.01887 A101 -0.01739 A102 -0.08216 A103 0.03026 A104 0.06257 A105 -0.00709 A106 0.01548 A107 -0.00287 A108 -0.05389 A109 0.01413 A110 0.04424 A111 -0.01058 A112 0.01008 A113 -0.02767 A114 0.05980 A115 -0.01580 A116 -0.03397 A117 0.01811 A118 -0.00032 A119 0.04736 A120 0.01377 A121 -0.01176 A122 -0.06808 A123 -0.01860 A124 0.03681 A125 0.00599 A126 -0.01274 A127 -0.15897 A128 -0.01378 A129 -0.01324 A130 0.04419 A131 -0.01350 A132 -0.00333 A133 -0.00870 A134 -0.00350 A135 0.02738 A136 -0.09171 A137 0.00463 A138 0.07760 A139 -0.05883 A140 0.04140 A141 0.01851 A142 0.01179 A143 0.04397 A144 -0.00211 A145 -0.06648 A146 0.00542 A147 0.00873 A148 0.09401 A149 -0.00058 A150 -0.01236 A151 -0.02212 A152 -0.06168 A153 0.00286 A154 -0.07512 A155 -0.03266 A156 0.01271 A157 0.01459 A158 0.04262 A159 -0.01158 A160 -0.02864 A161 0.00078 A162 0.23888 A163 -0.03023 A164 -0.05266 A165 -0.04691 D1 -0.05677 D2 -0.14346 D3 -0.05535 D4 -0.02077 D5 -0.10746 D6 -0.01935 D7 0.01199 D8 -0.07470 D9 0.01341 D10 0.01866 D11 0.03870 D12 -0.03213 D13 -0.01188 D14 0.02561 D15 0.02650 D16 -0.08989 D17 -0.05240 D18 -0.05152 D19 -0.04016 D20 -0.00267 D21 -0.00178 D22 0.01488 D23 0.08224 D24 0.01865 D25 0.05931 D26 0.09672 D27 0.06919 D28 -0.02181 D29 0.01560 D30 -0.01193 D31 -0.00225 D32 0.03515 D33 0.00762 D34 -0.09524 D35 -0.11015 D36 -0.04988 D37 0.05162 D38 0.03548 D39 0.04320 D40 0.01210 D41 -0.00403 D42 0.00368 D43 0.01377 D44 -0.00236 D45 0.00535 D46 -0.02104 D47 0.00927 D48 -0.00738 D49 0.00062 D50 0.08647 D51 -0.00979 D52 0.19229 D53 0.11190 D54 0.12387 D55 -0.01953 D56 -0.01262 D57 -0.04096 D58 0.08703 D59 0.04073 D60 0.05396 D61 0.01696 D62 -0.02934 D63 -0.01611 D64 0.02617 D65 -0.02013 D66 -0.00690 D67 -0.01162 D68 0.08508 D69 0.01360 D70 -0.01176 D71 0.08494 D72 0.01346 D73 -0.02636 D74 0.07035 D75 -0.00113 D76 0.00330 D77 0.01484 D78 0.02319 D79 -0.05015 D80 -0.00732 D81 0.05289 D82 0.00734 D83 -0.02416 D84 -0.00162 D85 -0.00588 D86 -0.09603 D87 -0.02976 D88 0.00116 D89 -0.00191 D90 -0.00604 D91 0.01532 D92 0.01225 D93 0.00812 D94 0.01181 D95 0.00874 D96 0.00461 D97 0.00784 D98 -0.01697 D99 0.00102 D100 0.09414 D101 0.05252 D102 0.07710 D103 -0.04133 D104 -0.01547 D105 -0.01560 D106 0.03498 D107 0.02636 D108 0.04453 D109 -0.01738 D110 -0.02600 D111 -0.00783 D112 -0.01079 D113 -0.01942 D114 -0.00124 D115 0.02213 D116 0.03536 D117 0.03185 D118 -0.03639 D119 -0.02316 D120 -0.02667 D121 -0.01928 D122 -0.00605 D123 -0.00956 D124 -0.00824 D125 -0.01725 D126 0.02123 D127 -0.03161 D128 -0.04062 D129 -0.00214 D130 -0.03297 D131 -0.04198 D132 -0.00350 D133 -0.01856 D134 -0.00506 D135 -0.01068 D136 -0.00978 D137 0.00372 D138 -0.00190 D139 -0.00744 D140 0.00606 D141 0.00044 D142 0.00501 D143 -0.00636 D144 -0.00196 D145 0.02180 D146 0.00947 D147 0.02124 D148 -0.00237 D149 -0.01471 D150 -0.00294 D151 0.01165 D152 -0.00068 D153 0.01109 D154 0.03487 D155 0.04989 D156 0.04071 D157 -0.02892 D158 -0.01389 D159 -0.02307 D160 -0.00475 D161 0.01027 D162 0.00109 D163 0.00129 D164 -0.01892 D165 0.00732 D166 0.00421 D167 0.04766 D168 0.00251 D169 0.00133 D170 0.04477 D171 -0.00038 D172 -0.00594 D173 0.03751 D174 -0.00764 D175 0.01305 D176 -0.00367 D177 -0.00105 D178 0.01013 D179 -0.00681 D180 -0.00154 D181 -0.07470 D182 -0.02879 D183 -0.07552 D184 0.02588 D185 -0.04550 D186 0.00365 D187 -0.03022 D188 -0.01517 D189 -0.00268 D190 -0.00050 D191 0.01455 D192 0.02704 D193 -0.03356 D194 -0.01850 D195 -0.00601 D196 0.02097 D197 -0.03274 D198 -0.03202 D199 0.06056 D200 0.00685 D201 0.00758 D202 0.02998 D203 -0.02373 D204 -0.02300 D205 0.01143 D206 0.00009 D207 0.01627 D208 0.01486 D209 0.06085 D210 0.02633 D211 -0.02074 D212 0.02524 D213 -0.00927 D214 -0.01071 D215 0.03528 D216 0.00076 D217 0.04152 D218 0.01030 D219 0.01434 D220 0.02477 D221 -0.00645 D222 -0.00241 D223 0.02570 D224 -0.00552 D225 -0.00149 D226 0.01003 D227 0.02919 D228 0.00343 D229 0.01494 D230 0.03410 D231 0.00834 D232 0.00713 D233 0.02630 D234 0.00053 D235 -0.01268 D236 -0.03515 D237 0.00130 D238 -0.03013 D239 0.01088 D240 -0.00757 D241 0.03539 D242 -0.00884 D243 0.00389 D244 0.00811 D245 -0.01698 D246 -0.00126 D247 -0.03277 D248 -0.05786 D249 -0.04214 D250 0.02253 D251 -0.00256 D252 0.01316 D253 0.08433 D254 0.05904 D255 0.06381 D256 0.02805 D257 0.02842 D258 0.05577 D259 -0.01220 D260 0.03363 D261 -0.01661 D262 -0.01319 D263 -0.01576 D264 -0.02030 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.28655 -0.14752 0.05699 -0.07127 -0.94724 DIIS coeff's: 0.27668 0.10312 0.44269 Cosine: 0.536 > 0.490 Length: 1.586 GDIIS step was calculated using 8 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.03801836 RMS(Int)= 0.00037854 Iteration 2 RMS(Cart)= 0.00058370 RMS(Int)= 0.00005154 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92681 -0.00058 -0.00110 -0.00081 -0.00199 2.92482 R2 2.71048 -0.00044 0.00011 -0.00085 -0.00073 2.70974 R3 2.92894 -0.00004 -0.00028 -0.00194 -0.00227 2.92668 R4 2.08233 0.00034 -0.00013 0.00014 0.00001 2.08234 R5 2.71975 -0.00003 0.00013 0.00151 0.00158 2.72134 R6 2.89956 0.00048 0.00011 0.00019 0.00030 2.89986 R7 2.06262 0.00014 0.00038 0.00043 0.00081 2.06343 R8 2.63830 -0.00170 -0.00219 -0.00189 -0.00408 2.63422 R9 2.89442 -0.00009 0.00026 0.00074 0.00107 2.89549 R10 2.70586 -0.00031 -0.00031 -0.00028 -0.00059 2.70527 R11 2.06258 0.00046 -0.00007 0.00055 0.00048 2.06306 R12 2.64633 0.00140 0.00069 0.00148 0.00223 2.64856 R13 2.68210 -0.00031 0.00125 0.00006 0.00131 2.68341 R14 2.07193 0.00002 -0.00058 0.00021 -0.00037 2.07156 R15 2.07502 0.00004 0.00044 -0.00044 -0.00000 2.07502 R16 2.69607 0.00062 -0.00006 0.00060 0.00055 2.69662 R17 2.94840 0.00017 0.00031 0.00084 0.00116 2.94956 R18 2.08321 -0.00032 0.00034 -0.00054 -0.00020 2.08302 R19 2.89133 -0.00094 -0.00020 0.00033 0.00019 2.89152 R20 2.67770 -0.00120 0.00012 -0.00136 -0.00124 2.67645 R21 2.07768 -0.00001 0.00077 -0.00050 0.00027 2.07796 R22 1.83325 0.00003 -0.00013 -0.00022 -0.00034 1.83291 R23 2.68867 0.00129 -0.00119 -0.00139 -0.00258 2.68609 R24 2.06365 -0.00055 0.00025 -0.00031 -0.00006 2.06359 R25 2.63961 0.00185 0.00019 0.00189 0.00208 2.64169 R26 2.70334 0.00020 -0.00017 -0.00009 -0.00027 2.70307 R27 2.88439 0.00125 0.00029 0.00171 0.00201 2.88640 R28 2.69132 -0.00017 -0.00085 -0.00020 -0.00104 2.69028 R29 2.07228 0.00036 0.00087 0.00048 0.00135 2.07364 R30 1.83809 -0.00012 -0.00030 0.00014 -0.00016 1.83793 R31 2.71458 0.00103 -0.00105 -0.00086 -0.00191 2.71266 R32 2.67933 -0.00185 0.00171 0.00067 0.00239 2.68172 R33 2.90623 -0.00013 -0.00057 -0.00120 -0.00178 2.90445 R34 2.07355 -0.00030 -0.00060 -0.00044 -0.00104 2.07252 R35 2.91365 -0.00027 0.00038 -0.00194 -0.00158 2.91207 R36 2.88620 -0.00082 0.00006 -0.00150 -0.00143 2.88476 R37 2.06898 0.00060 0.00053 0.00076 0.00129 2.07027 R38 2.87587 0.00118 0.00085 -0.00006 0.00079 2.87666 R39 2.68157 0.00019 -0.00004 0.00077 0.00073 2.68229 R40 2.08182 -0.00031 -0.00039 -0.00028 -0.00067 2.08115 R41 1.83610 -0.00003 0.00000 -0.00010 -0.00009 1.83600 R42 2.90844 0.00194 0.00076 0.00300 0.00385 2.91229 R43 2.89929 0.00237 0.00147 0.00289 0.00448 2.90377 R44 2.06910 0.00037 0.00006 0.00094 0.00101 2.07011 R45 2.72845 -0.00096 0.00042 -0.00082 -0.00040 2.72805 R46 2.88365 0.00032 0.00026 0.00057 0.00083 2.88448 R47 2.66780 0.00019 0.00031 0.00034 0.00064 2.66844 R48 2.08806 -0.00014 -0.00094 -0.00017 -0.00111 2.08695 R49 2.70487 -0.00022 -0.00057 0.00012 -0.00046 2.70441 R50 2.08242 -0.00033 -0.00009 -0.00009 -0.00018 2.08224 R51 2.68874 0.00045 -0.00154 -0.00018 -0.00172 2.68702 R52 2.07695 0.00009 0.00028 0.00019 0.00047 2.07742 R53 2.08537 -0.00060 0.00003 0.00012 0.00015 2.08552 R54 1.83791 0.00004 -0.00003 0.00002 -0.00002 1.83789 R55 2.72510 -0.00079 -0.00032 -0.00165 -0.00198 2.72312 R56 2.87401 0.00000 -0.00072 0.00063 -0.00009 2.87392 R57 2.07775 0.00003 -0.00020 0.00015 -0.00006 2.07769 R58 2.90551 0.00032 0.00217 0.00114 0.00331 2.90882 R59 2.69601 -0.00114 0.00012 -0.00194 -0.00182 2.69419 R60 2.07086 0.00015 -0.00009 -0.00035 -0.00044 2.07042 R61 2.92254 0.00104 -0.00005 0.00136 0.00131 2.92385 R62 2.86397 -0.00091 -0.00049 -0.00001 -0.00050 2.86347 R63 2.06975 -0.00039 -0.00060 -0.00031 -0.00091 2.06885 R64 2.89194 -0.00066 -0.00212 -0.00183 -0.00395 2.88798 R65 2.71726 0.00074 0.00025 -0.00126 -0.00101 2.71624 R66 2.06520 -0.00023 -0.00018 -0.00024 -0.00041 2.06479 R67 1.83798 0.00028 -0.00017 0.00028 0.00011 1.83809 R68 1.82977 -0.00009 -0.00003 -0.00008 -0.00011 1.82966 R69 1.83045 0.00016 0.00072 -0.00051 0.00021 1.83066 R70 2.64239 0.00001 0.00329 0.00172 0.00489 2.64728 R71 2.68235 -0.00203 -0.00215 -0.00217 -0.00432 2.67803 R72 2.07941 0.00031 0.00045 0.00066 0.00112 2.08052 R73 2.07694 -0.00011 0.00069 -0.00057 0.00012 2.07705 R74 2.89633 0.00012 -0.00094 0.00031 -0.00073 2.89561 R75 2.67778 -0.00278 -0.00141 -0.00068 -0.00209 2.67569 R76 2.08018 -0.00088 -0.00072 -0.00056 -0.00128 2.07890 R77 1.83479 0.00005 0.00034 0.00031 0.00064 1.83543 R78 2.67218 -0.00119 0.00030 0.00028 0.00058 2.67277 R79 2.08846 0.00059 0.00029 0.00060 0.00089 2.08935 R80 2.71739 -0.00230 -0.00108 -0.00255 -0.00363 2.71376 R81 2.07649 0.00036 0.00021 0.00050 0.00071 2.07719 R82 2.07140 0.00025 0.00010 0.00054 0.00064 2.07203 R83 1.83942 -0.00097 -0.00096 -0.00017 -0.00113 1.83829 R84 2.69002 -0.00028 -0.00261 -0.00260 -0.00521 2.68481 R85 2.07454 -0.00034 -0.00036 0.00023 -0.00014 2.07440 R86 1.85366 -0.00093 0.00041 -0.00084 -0.00043 1.85323 R87 1.83104 0.00305 0.00129 0.00094 0.00223 1.83327 R88 1.85027 -0.00031 -0.00061 -0.00173 -0.00234 1.84792 R89 1.83106 -0.00025 -0.00057 -0.00009 -0.00067 1.83040 R90 1.83469 -0.00030 0.00013 -0.00015 -0.00003 1.83466 A1 1.81966 0.00047 -0.00187 -0.00018 -0.00201 1.81765 A2 2.00542 0.00032 -0.00067 -0.00400 -0.00487 2.00055 A3 1.91927 -0.00017 0.00229 0.00080 0.00318 1.92245 A4 1.93329 -0.00075 0.00040 0.00041 0.00091 1.93420 A5 1.90510 0.00063 0.00001 0.00307 0.00302 1.90813 A6 1.87951 -0.00045 -0.00015 0.00024 0.00014 1.87964 A7 1.99934 -0.00056 -0.00275 -0.00682 -0.00968 1.98966 A8 1.98799 -0.00131 0.00234 0.00158 0.00395 1.99194 A9 1.89138 0.00010 -0.00170 0.00204 0.00036 1.89174 A10 1.76221 0.00004 0.00106 -0.00141 -0.00022 1.76199 A11 1.90128 0.00017 0.00190 0.00241 0.00434 1.90562 A12 1.91759 0.00170 -0.00066 0.00229 0.00157 1.91916 A13 2.07143 -0.00115 0.00032 0.00763 0.00795 2.07938 A14 1.97747 -0.00030 0.00098 -0.00233 -0.00144 1.97604 A15 1.92698 -0.00066 -0.00234 -0.00075 -0.00302 1.92397 A16 1.86503 0.00072 0.00172 0.00234 0.00403 1.86906 A17 1.94868 0.00019 0.00098 -0.00044 0.00052 1.94921 A18 1.89492 0.00015 -0.00271 0.00008 -0.00258 1.89234 A19 1.84351 -0.00003 0.00146 0.00153 0.00298 1.84649 A20 2.05232 0.00101 -0.00260 0.00030 -0.00246 2.04986 A21 2.01158 -0.00084 -0.00388 0.00094 -0.00294 2.00864 A22 1.88347 0.00059 -0.00160 -0.00300 -0.00457 1.87890 A23 1.88225 -0.00063 0.00228 0.00131 0.00357 1.88582 A24 1.92979 0.00060 -0.00016 -0.00127 -0.00138 1.92841 A25 1.87110 0.00033 0.00281 0.00109 0.00389 1.87498 A26 1.88126 -0.00004 0.00083 0.00111 0.00196 1.88321 A27 1.81596 0.00034 -0.00072 -0.00201 -0.00271 1.81325 A28 1.97142 0.00047 -0.00119 0.00085 -0.00033 1.97109 A29 1.92442 -0.00037 0.00184 0.00140 0.00324 1.92765 A30 1.93649 -0.00039 -0.00216 0.00070 -0.00147 1.93501 A31 1.92260 0.00056 0.00151 -0.00058 0.00094 1.92353 A32 1.89242 -0.00055 0.00074 -0.00041 0.00033 1.89275 A33 1.91840 0.00031 -0.00106 -0.00055 -0.00154 1.91686 A34 1.96011 0.00022 -0.00152 -0.00067 -0.00225 1.95786 A35 1.91306 -0.00042 0.00013 0.00204 0.00219 1.91525 A36 1.95355 -0.00067 0.00131 -0.00080 0.00054 1.95409 A37 1.86533 0.00028 -0.00193 0.00143 -0.00052 1.86481 A38 1.84949 0.00027 0.00314 -0.00127 0.00187 1.85136 A39 1.88652 -0.00001 -0.00057 0.00014 -0.00043 1.88609 A40 1.93038 -0.00118 -0.00191 -0.00122 -0.00310 1.92728 A41 1.98703 0.00441 0.00156 0.00172 0.00329 1.99033 A42 1.84057 -0.00015 -0.00091 0.00068 -0.00024 1.84033 A43 1.84687 -0.00346 -0.00037 -0.00152 -0.00192 1.84495 A44 1.94477 0.00051 -0.00039 -0.00040 -0.00075 1.94401 A45 1.91632 -0.00002 0.00202 0.00076 0.00277 1.91909 A46 2.04386 0.00028 0.00000 -0.00366 -0.00366 2.04021 A47 2.03202 0.00028 -0.00106 0.00475 0.00360 2.03562 A48 1.92789 -0.00022 -0.00075 0.00035 -0.00043 1.92746 A49 1.92628 -0.00008 0.00042 -0.00000 0.00042 1.92670 A50 1.87600 0.00001 0.00130 0.00033 0.00164 1.87764 A51 1.92261 0.00078 -0.00103 0.00032 -0.00071 1.92190 A52 1.88931 -0.00032 0.00041 -0.00046 -0.00005 1.88926 A53 1.92087 -0.00021 -0.00028 -0.00055 -0.00084 1.92004 A54 1.84987 -0.00129 0.00085 -0.00372 -0.00287 1.84701 A55 2.03925 0.00696 0.00216 0.00680 0.00897 2.04821 A56 2.00476 -0.00140 -0.00428 -0.00197 -0.00624 1.99852 A57 1.87005 0.00077 0.00334 0.00214 0.00545 1.87551 A58 1.92938 -0.00009 0.00118 0.00029 0.00148 1.93086 A59 1.91476 0.00095 -0.00067 -0.00216 -0.00286 1.91191 A60 1.81596 0.00012 0.00063 0.00098 0.00161 1.81757 A61 1.92933 -0.00038 -0.00031 0.00068 0.00039 1.92972 A62 1.95893 0.00032 -0.00034 0.00075 0.00035 1.95928 A63 1.95315 -0.00344 -0.00211 -0.00190 -0.00397 1.94917 A64 1.83076 0.00131 -0.00012 0.00110 0.00100 1.83176 A65 1.97160 0.00352 0.00391 0.00145 0.00538 1.97698 A66 1.86004 -0.00109 -0.00005 0.00005 0.00000 1.86004 A67 1.87927 -0.00072 -0.00158 -0.00149 -0.00310 1.87617 A68 1.92272 0.00021 0.00080 0.00174 0.00253 1.92525 A69 1.88795 -0.00034 -0.00086 -0.00008 -0.00092 1.88703 A70 1.88348 0.00008 0.00039 -0.00127 -0.00089 1.88259 A71 1.95217 0.00022 0.00038 -0.00021 0.00016 1.95233 A72 1.88399 -0.00011 -0.00002 0.00047 0.00045 1.88444 A73 1.93255 -0.00006 -0.00067 -0.00068 -0.00134 1.93120 A74 1.83937 -0.00000 -0.00033 0.00012 -0.00021 1.83917 A75 1.86313 -0.00138 0.00088 -0.00599 -0.00529 1.85784 A76 1.92667 0.00138 0.00238 0.00481 0.00696 1.93363 A77 1.91045 0.00019 0.00036 -0.00021 0.00022 1.91067 A78 1.92782 -0.00091 -0.00459 0.00661 0.00248 1.93030 A79 1.90091 0.00117 -0.00052 -0.00304 -0.00365 1.89726 A80 1.93336 -0.00047 0.00141 -0.00240 -0.00102 1.93234 A81 2.04014 -0.00102 -0.00347 -0.00392 -0.00738 2.03275 A82 1.88814 0.00009 -0.00038 0.00082 0.00045 1.88859 A83 1.92651 0.00034 0.00007 0.00289 0.00296 1.92947 A84 1.86840 -0.00033 0.00015 -0.00242 -0.00228 1.86613 A85 1.95106 -0.00047 0.00013 -0.00084 -0.00071 1.95035 A86 1.89840 0.00058 0.00081 0.00014 0.00094 1.89934 A87 1.92890 -0.00019 -0.00076 -0.00066 -0.00142 1.92748 A88 1.88281 -0.00075 -0.00042 -0.00114 -0.00160 1.88121 A89 1.94393 -0.00020 -0.00017 0.00042 0.00028 1.94420 A90 1.94775 0.00053 0.00106 0.00182 0.00288 1.95063 A91 1.86799 0.00068 0.00057 0.00037 0.00095 1.86895 A92 1.90453 -0.00006 -0.00014 -0.00151 -0.00164 1.90289 A93 1.91446 -0.00020 -0.00091 -0.00008 -0.00100 1.91346 A94 1.88258 -0.00322 -0.00105 0.00049 -0.00056 1.88202 A95 1.91255 0.00056 0.00155 0.00413 0.00567 1.91822 A96 1.91670 0.00105 -0.00095 -0.00464 -0.00558 1.91112 A97 1.94828 0.00114 0.00126 0.00001 0.00127 1.94954 A98 1.92140 0.00063 0.00048 -0.00007 0.00042 1.92181 A99 1.88247 -0.00011 -0.00131 -0.00002 -0.00132 1.88115 A100 1.84040 0.00061 0.00081 0.00087 0.00167 1.84207 A101 1.91634 0.00037 -0.00232 0.00488 0.00287 1.91920 A102 1.99025 0.00329 0.00266 -0.00342 -0.00091 1.98935 A103 1.88984 -0.00118 -0.00131 0.00022 -0.00110 1.88874 A104 1.86975 -0.00232 0.00082 -0.00070 -0.00006 1.86970 A105 1.90974 0.00050 0.00067 -0.00128 -0.00063 1.90911 A106 1.88678 -0.00071 -0.00050 0.00023 -0.00022 1.88656 A107 1.93899 -0.00008 -0.00456 -0.00093 -0.00512 1.93387 A108 1.95184 0.00161 0.00481 0.00111 0.00571 1.95755 A109 1.88774 -0.00041 -0.00053 0.00252 0.00191 1.88965 A110 1.95267 -0.00135 0.00203 -0.00476 -0.00291 1.94976 A111 1.89014 0.00049 0.00263 0.00268 0.00529 1.89543 A112 1.83747 -0.00027 -0.00441 -0.00022 -0.00456 1.83292 A113 1.93539 0.00080 -0.00028 0.00132 0.00106 1.93645 A114 1.86529 -0.00193 -0.00021 -0.00022 -0.00043 1.86485 A115 1.92385 0.00045 -0.00006 -0.00031 -0.00038 1.92347 A116 1.91784 0.00172 0.00142 -0.00013 0.00128 1.91912 A117 1.90604 -0.00079 -0.00112 -0.00195 -0.00308 1.90296 A118 1.91517 -0.00025 0.00030 0.00137 0.00167 1.91683 A119 1.91041 -0.00042 -0.00002 0.00120 0.00119 1.91160 A120 1.93572 -0.00054 -0.00027 -0.00023 -0.00052 1.93520 A121 1.89751 0.00006 0.00038 0.00140 0.00178 1.89929 A122 1.97335 0.00144 -0.00058 0.00018 -0.00040 1.97295 A123 1.90947 -0.00006 -0.00096 -0.00046 -0.00142 1.90805 A124 1.83476 -0.00051 0.00152 -0.00216 -0.00064 1.83412 A125 1.83468 -0.00003 0.00069 -0.00106 -0.00037 1.83431 A126 1.90107 0.00022 -0.00022 -0.00003 -0.00025 1.90081 A127 1.94917 0.00217 -0.00055 -0.00485 -0.00540 1.94377 A128 2.02808 0.00013 -0.00456 -0.00358 -0.00795 2.02012 A129 1.91169 0.00110 0.00079 -0.00141 -0.00063 1.91106 A130 1.88184 -0.00131 -0.00119 -0.00046 -0.00164 1.88020 A131 1.89641 0.00018 -0.00110 0.00137 0.00028 1.89669 A132 1.94131 -0.00039 0.00066 0.00116 0.00182 1.94313 A133 1.95115 0.00022 0.00074 0.00041 0.00113 1.95228 A134 1.87950 0.00014 -0.00005 -0.00106 -0.00109 1.87841 A135 1.93533 -0.00062 -0.00317 0.00088 -0.00209 1.93325 A136 1.95204 0.00217 0.00302 0.00082 0.00382 1.95586 A137 1.89863 -0.00031 -0.00074 -0.00215 -0.00292 1.89571 A138 1.95466 -0.00202 -0.00290 -0.00210 -0.00513 1.94954 A139 1.85350 0.00143 0.00237 0.00235 0.00473 1.85823 A140 1.86474 -0.00065 0.00157 0.00021 0.00181 1.86655 A141 1.88727 -0.00044 0.00125 -0.00155 -0.00030 1.88696 A142 1.89265 -0.00043 -0.00049 0.00140 0.00093 1.89359 A143 1.94751 -0.00047 0.00078 -0.00064 0.00013 1.94765 A144 1.88252 -0.00011 0.00094 -0.00062 0.00031 1.88283 A145 1.98106 0.00068 -0.00388 -0.00117 -0.00502 1.97604 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0.00818 -1.52355 D179 2.69740 0.00028 0.00598 0.00339 0.00939 2.70679 D180 0.63337 0.00007 0.00631 0.00503 0.01134 0.64471 D181 -2.72018 0.00126 0.01070 -0.00218 0.00852 -2.71166 D182 -0.61818 0.00056 0.01269 0.00325 0.01594 -0.60224 D183 1.47188 0.00157 0.01219 0.00319 0.01538 1.48726 D184 1.01321 -0.00091 0.00587 -0.00558 0.00038 1.01359 D185 -3.10010 0.00187 0.00819 -0.00721 0.00101 -3.09909 D186 -1.05868 0.00001 0.00840 -0.00800 0.00038 -1.05829 D187 0.91277 0.00114 0.01071 -0.00342 0.00734 0.92011 D188 3.02763 0.00051 0.01125 -0.00313 0.00818 3.03581 D189 -1.22316 0.00006 0.01003 -0.00391 0.00617 -1.21700 D190 -1.21132 0.00022 0.01131 -0.00693 0.00433 -1.20699 D191 0.90353 -0.00040 0.01186 -0.00664 0.00517 0.90870 D192 2.93593 -0.00085 0.01064 -0.00742 0.00315 2.93908 D193 3.01539 0.00124 0.01038 -0.00517 0.00522 3.02060 D194 -1.15294 0.00062 0.01092 -0.00488 0.00606 -1.14688 D195 0.87946 0.00017 0.00970 -0.00566 0.00404 0.88349 D196 -0.87097 -0.00058 -0.00883 0.00316 -0.00577 -0.87674 D197 -3.06642 0.00091 -0.00483 0.00462 -0.00030 -3.06672 D198 1.16117 0.00062 -0.00811 0.00523 -0.00296 1.15821 D199 -3.06599 -0.00161 -0.01314 0.00605 -0.00715 -3.07314 D200 1.02174 -0.00012 -0.00915 0.00751 -0.00169 1.02005 D201 -1.03386 -0.00041 -0.01243 0.00813 -0.00434 -1.03820 D202 1.19981 -0.00082 -0.01058 0.00736 -0.00318 1.19663 D203 -0.99564 0.00067 -0.00659 0.00882 0.00228 -0.99336 D204 -3.05124 0.00038 -0.00987 0.00944 -0.00037 -3.05161 D205 -1.46209 0.00005 0.02089 0.04286 0.06366 -1.39842 D206 0.72587 0.00015 0.02018 0.03880 0.05903 0.78490 D207 2.77513 -0.00012 0.02172 0.03941 0.06116 2.83629 D208 -0.92465 -0.00067 -0.00327 0.00272 -0.00056 -0.92520 D209 -3.11918 -0.00090 0.00145 0.00364 0.00510 -3.11408 D210 1.10841 -0.00070 -0.00089 0.00378 0.00289 1.11130 D211 -2.98293 0.00015 -0.00374 0.00227 -0.00147 -2.98440 D212 1.10573 -0.00008 0.00098 0.00319 0.00418 1.10991 D213 -0.94987 0.00012 -0.00136 0.00333 0.00197 -0.94790 D214 1.19872 -0.00011 -0.00427 0.00188 -0.00239 1.19632 D215 -0.99581 -0.00035 0.00045 0.00280 0.00327 -0.99255 D216 -3.05141 -0.00015 -0.00189 0.00294 0.00105 -3.05035 D217 1.26209 -0.00121 0.00698 -0.02117 -0.01419 1.24790 D218 -0.85432 -0.00041 0.00643 -0.02041 -0.01399 -0.86831 D219 -2.92920 -0.00059 0.00676 -0.01779 -0.01104 -2.94024 D220 -2.91984 -0.00044 0.00733 -0.01979 -0.01246 -2.93229 D221 1.24694 0.00036 0.00677 -0.01903 -0.01225 1.23469 D222 -0.82794 0.00018 0.00710 -0.01641 -0.00931 -0.83725 D223 -0.82383 -0.00049 0.00701 -0.02142 -0.01440 -0.83823 D224 -2.94024 0.00031 0.00646 -0.02066 -0.01420 -2.95444 D225 1.26807 0.00013 0.00679 -0.01804 -0.01125 1.25681 D226 1.02174 -0.00042 0.00020 -0.00793 -0.00772 1.01401 D227 -3.08669 -0.00088 -0.00186 -0.00853 -0.01038 -3.09706 D228 -1.01203 -0.00018 -0.00161 -0.00824 -0.00984 -1.02187 D229 -3.09407 -0.00041 -0.00059 -0.00721 -0.00778 -3.10185 D230 -0.91930 -0.00087 -0.00264 -0.00780 -0.01044 -0.92974 D231 1.15536 -0.00017 -0.00239 -0.00751 -0.00991 1.14545 D232 -1.05579 -0.00021 0.00032 -0.01008 -0.00975 -1.06554 D233 1.11898 -0.00066 -0.00174 -0.01068 -0.01241 1.10657 D234 -3.08955 0.00003 -0.00148 -0.01039 -0.01188 -3.10142 D235 1.34687 0.00050 0.05128 -0.01779 0.03348 1.38035 D236 -0.80660 0.00040 0.05193 -0.01932 0.03260 -0.77400 D237 -2.88850 0.00001 0.05244 -0.01749 0.03496 -2.85354 D238 -0.98394 0.00082 -0.00274 -0.00815 -0.01096 -0.99490 D239 1.11919 -0.00045 -0.00119 -0.01049 -0.01172 1.10747 D240 -3.07079 0.00016 -0.00246 -0.00683 -0.00934 -3.08013 D241 3.05033 -0.00116 -0.00777 0.00156 -0.00621 3.04413 D242 0.97182 -0.00000 -0.00723 0.00232 -0.00490 0.96692 D243 -1.12992 -0.00006 -0.00814 0.00260 -0.00555 -1.13547 D244 0.88334 -0.00013 0.00494 0.01152 0.01649 0.89983 D245 -1.29052 0.00038 0.00237 0.01461 0.01700 -1.27352 D246 2.91812 0.00011 0.00411 0.00987 0.01402 2.93214 D247 3.07733 0.00072 0.00437 0.01169 0.01604 3.09337 D248 0.90346 0.00123 0.00179 0.01478 0.01655 0.92002 D249 -1.17108 0.00095 0.00354 0.01005 0.01357 -1.15751 D250 -1.17644 -0.00027 0.00612 0.01224 0.01832 -1.15811 D251 2.93288 0.00024 0.00354 0.01533 0.01883 2.95172 D252 0.85834 -0.00004 0.00529 0.01059 0.01585 0.87419 D253 1.52391 -0.00151 0.01670 0.00121 0.01801 1.54192 D254 -0.66090 -0.00080 0.02082 0.00103 0.02179 -0.63910 D255 -2.68351 -0.00106 0.01862 -0.00081 0.01776 -2.66574 D256 1.93847 -0.00091 -0.00583 -0.00278 -0.00860 1.92987 D257 -0.20638 -0.00049 -0.00291 -0.00326 -0.00618 -0.21256 D258 -2.28467 -0.00124 -0.00359 -0.00359 -0.00717 -2.29184 D259 -2.96726 0.00041 0.00946 0.00253 0.01200 -2.95527 D260 -0.86430 -0.00095 0.01071 0.00046 0.01116 -0.85313 D261 1.23987 0.00062 0.00975 0.00115 0.01091 1.25078 D262 1.03664 0.00009 -0.01494 -0.00179 -0.01676 1.01988 D263 -3.08220 0.00047 -0.01303 -0.00404 -0.01703 -3.09923 D264 -1.00654 0.00034 -0.01392 -0.00241 -0.01634 -1.02288 Item Value Threshold Converged? Maximum Force 0.006957 0.002500 NO RMS Force 0.000967 0.001667 YES Maximum Displacement 0.169612 0.010000 NO RMS Displacement 0.038128 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069192 0.673941 1.636372 2 6 0 -0.724242 -0.645394 1.477195 3 8 0 0.868883 0.747391 0.448403 4 6 0 -0.808842 1.940668 1.788119 5 8 0 -1.968787 -0.671399 2.201234 6 6 0 -0.019688 -1.875839 2.064062 7 6 0 1.888748 1.694766 0.374191 8 6 0 -2.079601 1.699965 2.609673 9 8 0 -0.032795 3.020429 2.318455 10 6 0 -2.800669 0.451720 2.096610 11 8 0 1.301962 -2.094548 1.593103 12 8 0 2.926073 1.026050 -0.342098 13 6 0 1.454573 2.999246 -0.364759 14 8 0 -2.928789 2.833364 2.625313 15 8 0 -3.197732 0.756213 0.766178 16 6 0 1.522296 -3.253368 0.842917 17 6 0 4.152420 1.742402 -0.512281 18 6 0 2.590390 3.516623 -1.245239 19 8 0 0.293853 2.759662 -1.153467 20 6 0 -4.004817 -0.212886 0.080565 21 8 0 1.249200 -3.118139 -0.543080 22 6 0 2.991844 -3.658015 1.040327 23 6 0 3.934197 3.266573 -0.575203 24 6 0 5.197283 1.324781 0.519326 25 8 0 2.368536 4.897834 -1.485575 26 6 0 -3.742372 -0.012747 -1.424794 27 6 0 -5.493481 -0.008130 0.401688 28 6 0 2.067592 -2.178018 -1.271401 29 6 0 3.871604 -2.584655 0.404858 30 8 0 3.279778 -3.825624 2.412539 31 8 0 4.930686 3.903807 -1.380827 32 8 0 5.661116 0.027221 0.168578 33 8 0 -4.607659 -0.871229 -2.193430 34 6 0 -2.314704 -0.319751 -1.849507 35 6 0 -6.374544 -0.880243 -0.510747 36 8 0 -5.781478 -0.228742 1.780465 37 6 0 3.570750 -2.497217 -1.090937 38 6 0 1.684339 -2.301680 -2.732191 39 8 0 5.260076 -2.827642 0.686185 40 6 0 -5.981458 -0.698509 -1.980565 41 8 0 -1.955211 -1.614349 -1.398839 42 8 0 -7.754679 -0.640518 -0.304422 43 8 0 4.386517 -1.562488 -1.770083 44 8 0 0.378996 -1.741663 -2.943700 45 8 0 -6.452986 0.586937 -2.359765 46 1 0 0.728903 0.616206 2.517106 47 1 0 -0.923735 -0.801371 0.415043 48 1 0 -1.101347 2.250561 0.782997 49 1 0 -0.649668 -2.749128 1.858651 50 1 0 0.036136 -1.748660 3.153294 51 1 0 2.237003 1.965571 1.384347 52 1 0 -1.812420 1.505193 3.658393 53 1 0 -0.160961 3.039191 3.279699 54 1 0 -3.678391 0.221044 2.703951 55 1 0 1.239578 3.757035 0.399209 56 1 0 -3.425494 2.804188 1.789631 57 1 0 0.853646 -4.058650 1.170399 58 1 0 4.522712 1.438813 -1.497637 59 1 0 2.570848 2.950074 -2.189432 60 1 0 0.076740 3.615475 -1.558926 61 1 0 -3.682786 -1.221327 0.362286 62 1 0 3.139554 -4.607788 0.496509 63 1 0 3.924687 3.719719 0.429136 64 1 0 4.756279 1.340405 1.526196 65 1 0 6.034825 2.043342 0.507033 66 1 0 3.174835 5.218759 -1.924648 67 1 0 -3.954542 1.036848 -1.674113 68 1 0 -5.741415 1.044295 0.224723 69 1 0 1.874639 -1.158617 -0.921902 70 1 0 3.650133 -1.623515 0.874984 71 1 0 4.244557 -3.724114 2.483217 72 1 0 5.696805 4.111379 -0.826377 73 1 0 6.009588 -0.443608 0.940166 74 1 0 -2.269400 -0.250918 -2.947385 75 1 0 -1.651380 0.455002 -1.439822 76 1 0 -6.192950 -1.937708 -0.267803 77 1 0 -5.848177 -1.186798 1.925507 78 1 0 3.762404 -3.491266 -1.535425 79 1 0 1.698466 -3.362556 -3.019579 80 1 0 2.425664 -1.756879 -3.328748 81 1 0 5.563695 -3.522732 0.077111 82 1 0 -6.460436 -1.471808 -2.595051 83 1 0 -1.067704 -1.809713 -1.767495 84 1 0 -8.009271 0.087218 -0.893260 85 1 0 4.851760 -1.016954 -1.105111 86 1 0 0.093374 -1.984994 -3.836675 87 1 0 -6.246080 0.702839 -3.301213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1019028 0.0473921 0.0413573 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6966.3218224864 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32725101 A.U. after 11 cycles Convg = 0.4130D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005066542 RMS 0.000887621 Step number 63 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.25D-01 RLast= 2.62D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -111.93128 0.00139 0.00261 0.00275 0.00293 Eigenvalues --- 0.00335 0.00432 0.00461 0.00480 0.00543 Eigenvalues --- 0.00652 0.00695 0.00736 0.00816 0.00916 Eigenvalues --- 0.00959 0.01039 0.01104 0.01204 0.01281 Eigenvalues --- 0.01316 0.01325 0.01332 0.01340 0.01379 Eigenvalues --- 0.01402 0.01430 0.01501 0.01658 0.01771 Eigenvalues --- 0.01976 0.02320 0.02504 0.02638 0.02789 Eigenvalues --- 0.02915 0.03009 0.03050 0.03124 0.03313 Eigenvalues --- 0.03403 0.03631 0.04088 0.04126 0.04262 Eigenvalues --- 0.04332 0.04456 0.04481 0.04579 0.04603 Eigenvalues --- 0.04656 0.04696 0.04749 0.04829 0.04862 Eigenvalues --- 0.04892 0.04947 0.04997 0.05029 0.05094 Eigenvalues --- 0.05176 0.05237 0.05268 0.05326 0.05422 Eigenvalues --- 0.05533 0.05612 0.05687 0.05786 0.05870 Eigenvalues --- 0.05928 0.05965 0.05992 0.06052 0.06089 Eigenvalues --- 0.06202 0.06258 0.06402 0.06460 0.06538 Eigenvalues --- 0.06603 0.06678 0.06762 0.06887 0.06919 Eigenvalues --- 0.06950 0.07044 0.07096 0.07126 0.07278 Eigenvalues --- 0.07319 0.07434 0.07573 0.07710 0.08031 Eigenvalues --- 0.08093 0.08373 0.08675 0.08991 0.09030 Eigenvalues --- 0.09399 0.09760 0.10389 0.10455 0.10727 Eigenvalues --- 0.10960 0.11156 0.11263 0.11328 0.11704 Eigenvalues --- 0.11766 0.11933 0.12646 0.13204 0.13736 Eigenvalues --- 0.13799 0.13914 0.14206 0.14792 0.15270 Eigenvalues --- 0.15586 0.15828 0.15982 0.16000 0.16009 Eigenvalues --- 0.16038 0.16047 0.16065 0.16111 0.16204 Eigenvalues --- 0.16281 0.16385 0.16515 0.16779 0.16854 Eigenvalues --- 0.17093 0.17167 0.17279 0.17719 0.17820 Eigenvalues --- 0.18101 0.18570 0.18741 0.19059 0.19339 Eigenvalues --- 0.19716 0.19747 0.19930 0.20033 0.20379 Eigenvalues --- 0.20989 0.21382 0.21760 0.22340 0.22464 Eigenvalues --- 0.23306 0.23982 0.24598 0.25239 0.25629 Eigenvalues --- 0.26048 0.26262 0.26550 0.26640 0.26861 Eigenvalues --- 0.26995 0.27029 0.27084 0.27361 0.27608 Eigenvalues --- 0.27650 0.27738 0.27973 0.28496 0.28659 Eigenvalues --- 0.29202 0.30402 0.31797 0.32227 0.33888 Eigenvalues --- 0.34159 0.34200 0.34211 0.34265 0.34278 Eigenvalues --- 0.34296 0.34316 0.34318 0.34343 0.34373 Eigenvalues --- 0.34398 0.34414 0.34432 0.34451 0.34507 Eigenvalues --- 0.34516 0.34523 0.34587 0.34599 0.34612 Eigenvalues --- 0.34628 0.34669 0.34743 0.34782 0.34847 Eigenvalues --- 0.34926 0.35369 0.36093 0.36641 0.37323 Eigenvalues --- 0.37700 0.37939 0.38066 0.38456 0.38761 Eigenvalues --- 0.38918 0.39045 0.39278 0.40075 0.40859 Eigenvalues --- 0.40940 0.41180 0.41310 0.41443 0.41476 Eigenvalues --- 0.41683 0.41760 0.42066 0.42120 0.42353 Eigenvalues --- 0.42470 0.42730 0.43938 0.47562 0.49688 Eigenvalues --- 0.50296 0.51059 0.51109 0.51211 0.51286 Eigenvalues --- 0.51340 0.51365 0.51376 0.51416 0.51469 Eigenvalues --- 0.51597 0.51702 0.51760 0.53180 0.55956 Eigenvalues --- 0.71427 0.87534 2.39992 6.89124 15.41101 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 111.931279 Eigenvector: 1 R1 -0.03203 R2 0.03303 R3 -0.01295 R4 -0.01693 R5 -0.00354 R6 -0.03444 R7 -0.01356 R8 0.01422 R9 0.02653 R10 0.01157 R11 -0.01817 R12 -0.06459 R13 0.01806 R14 -0.00642 R15 -0.00363 R16 -0.03651 R17 -0.00718 R18 0.01544 R19 0.06724 R20 0.02973 R21 -0.00952 R22 -0.00294 R23 -0.03261 R24 0.02055 R25 -0.10143 R26 -0.03574 R27 -0.04047 R28 0.00944 R29 -0.01251 R30 0.00305 R31 -0.02521 R32 0.07792 R33 -0.01251 R34 0.01046 R35 0.01789 R36 0.01905 R37 -0.01749 R38 -0.04069 R39 -0.00510 R40 0.01150 R41 0.00440 R42 -0.03673 R43 -0.07381 R44 -0.00779 R45 0.04092 R46 -0.03173 R47 -0.00355 R48 0.00633 R49 0.00674 R50 0.01271 R51 -0.01754 R52 -0.00383 R53 0.02536 R54 0.00068 R55 0.01913 R56 0.01458 R57 -0.00214 R58 -0.01472 R59 0.02326 R60 -0.00689 R61 -0.02378 R62 0.02294 R63 0.01673 R64 -0.02691 R65 -0.04452 R66 0.01184 R67 -0.00521 R68 0.00291 R69 -0.01536 R70 0.01916 R71 0.06049 R72 -0.01185 R73 0.00558 R74 -0.03224 R75 0.15080 R76 0.03694 R77 0.00745 R78 0.06325 R79 -0.01708 R80 0.07926 R81 -0.01278 R82 -0.00644 R83 0.04084 R84 -0.02496 R85 0.01610 R86 0.02877 R87 -0.11062 R88 -0.00515 R89 0.00682 R90 0.01385 A1 -0.11072 A2 -0.00159 A3 0.01145 A4 0.09138 A5 -0.01238 A6 0.01922 A7 0.03981 A8 0.01991 A9 -0.01878 A10 0.03396 A11 -0.00873 A12 -0.06780 A13 0.23701 A14 0.00383 A15 0.01804 A16 -0.02037 A17 0.01538 A18 -0.02207 A19 0.00244 A20 -0.04659 A21 -0.09151 A22 -0.03395 A23 0.10168 A24 0.04053 A25 -0.00413 A26 -0.00636 A27 -0.07785 A28 0.02605 A29 0.02298 A30 0.01698 A31 -0.01138 A32 0.01978 A33 -0.02367 A34 -0.00171 A35 0.02755 A36 0.02693 A37 -0.00879 A38 -0.01964 A39 0.00431 A40 0.04289 A41 -0.16884 A42 0.00532 A43 0.13138 A44 -0.01328 A45 -0.00090 A46 0.12238 A47 0.01409 A48 -0.00481 A49 0.01334 A50 -0.00462 A51 -0.04128 A52 0.03196 A53 0.00685 A54 0.02519 A55 -0.22819 A56 -0.04252 A57 0.00645 A58 0.03506 A59 -0.00665 A60 0.00940 A61 -0.00160 A62 -0.01742 A63 0.13998 A64 -0.05290 A65 -0.14141 A66 0.05304 A67 0.02340 A68 0.00892 A69 0.00436 A70 -0.01103 A71 -0.00430 A72 -0.00476 A73 0.00663 A74 0.00342 A75 0.07104 A76 -0.07061 A77 -0.00388 A78 0.03184 A79 -0.04616 A80 0.01935 A81 0.00038 A82 -0.01880 A83 0.01477 A84 -0.00009 A85 -0.00456 A86 0.00011 A87 0.00809 A88 0.02155 A89 0.01481 A90 -0.02041 A91 -0.02855 A92 0.00656 A93 0.00577 A94 0.14152 A95 -0.00768 A96 -0.06213 A97 -0.06115 A98 -0.01579 A99 0.00279 A100 -0.01888 A101 -0.01741 A102 -0.08223 A103 0.03026 A104 0.06274 A105 -0.00709 A106 0.01543 A107 -0.00290 A108 -0.05391 A109 0.01418 A110 0.04416 A111 -0.01057 A112 0.01007 A113 -0.02776 A114 0.05976 A115 -0.01582 A116 -0.03385 A117 0.01808 A118 -0.00039 A119 0.04734 A120 0.01385 A121 -0.01177 A122 -0.06806 A123 -0.01867 A124 0.03671 A125 0.00594 A126 -0.01273 A127 -0.15894 A128 -0.01400 A129 -0.01323 A130 0.04419 A131 -0.01349 A132 -0.00330 A133 -0.00870 A134 -0.00348 A135 0.02720 A136 -0.09140 A137 0.00460 A138 0.07735 A139 -0.05876 A140 0.04118 A141 0.01852 A142 0.01171 A143 0.04405 A144 -0.00221 A145 -0.06647 A146 0.00549 A147 0.00871 A148 0.09395 A149 -0.00057 A150 -0.01245 A151 -0.02204 A152 -0.06167 A153 0.00291 A154 -0.07506 A155 -0.03263 A156 0.01265 A157 0.01458 A158 0.04259 A159 -0.01160 A160 -0.02864 A161 0.00085 A162 0.23875 A163 -0.03022 A164 -0.05266 A165 -0.04688 D1 -0.05726 D2 -0.14363 D3 -0.05559 D4 -0.02112 D5 -0.10748 D6 -0.01945 D7 0.01170 D8 -0.07466 D9 0.01337 D10 0.01878 D11 0.03906 D12 -0.03226 D13 -0.01226 D14 0.02552 D15 0.02641 D16 -0.09045 D17 -0.05268 D18 -0.05179 D19 -0.04046 D20 -0.00268 D21 -0.00179 D22 0.01494 D23 0.08188 D24 0.01850 D25 0.05952 D26 0.09650 D27 0.06915 D28 -0.02136 D29 0.01562 D30 -0.01172 D31 -0.00211 D32 0.03487 D33 0.00753 D34 -0.09516 D35 -0.11008 D36 -0.04966 D37 0.05159 D38 0.03557 D39 0.04322 D40 0.01196 D41 -0.00406 D42 0.00359 D43 0.01367 D44 -0.00235 D45 0.00530 D46 -0.02118 D47 0.00944 D48 -0.00743 D49 0.00084 D50 0.08693 D51 -0.00957 D52 0.19234 D53 0.11190 D54 0.12407 D55 -0.01936 D56 -0.01263 D57 -0.04090 D58 0.08710 D59 0.04079 D60 0.05404 D61 0.01693 D62 -0.02938 D63 -0.01614 D64 0.02618 D65 -0.02013 D66 -0.00689 D67 -0.01147 D68 0.08541 D69 0.01384 D70 -0.01183 D71 0.08504 D72 0.01347 D73 -0.02637 D74 0.07050 D75 -0.00107 D76 0.00302 D77 0.01502 D78 0.02316 D79 -0.05052 D80 -0.00737 D81 0.05321 D82 0.00738 D83 -0.02423 D84 -0.00144 D85 -0.00587 D86 -0.09592 D87 -0.02960 D88 0.00123 D89 -0.00186 D90 -0.00600 D91 0.01533 D92 0.01224 D93 0.00810 D94 0.01185 D95 0.00876 D96 0.00461 D97 0.00783 D98 -0.01697 D99 0.00103 D100 0.09447 D101 0.05228 D102 0.07715 D103 -0.04128 D104 -0.01559 D105 -0.01562 D106 0.03512 D107 0.02644 D108 0.04462 D109 -0.01739 D110 -0.02606 D111 -0.00789 D112 -0.01075 D113 -0.01943 D114 -0.00125 D115 0.02199 D116 0.03522 D117 0.03173 D118 -0.03628 D119 -0.02304 D120 -0.02653 D121 -0.01921 D122 -0.00597 D123 -0.00946 D124 -0.00836 D125 -0.01771 D126 0.02080 D127 -0.03128 D128 -0.04063 D129 -0.00212 D130 -0.03256 D131 -0.04191 D132 -0.00340 D133 -0.01851 D134 -0.00502 D135 -0.01062 D136 -0.00976 D137 0.00373 D138 -0.00187 D139 -0.00742 D140 0.00607 D141 0.00047 D142 0.00500 D143 -0.00636 D144 -0.00196 D145 0.02168 D146 0.00944 D147 0.02117 D148 -0.00239 D149 -0.01463 D150 -0.00290 D151 0.01162 D152 -0.00062 D153 0.01111 D154 0.03484 D155 0.04998 D156 0.04070 D157 -0.02901 D158 -0.01388 D159 -0.02315 D160 -0.00483 D161 0.01031 D162 0.00103 D163 0.00120 D164 -0.01887 D165 0.00727 D166 0.00424 D167 0.04763 D168 0.00252 D169 0.00137 D170 0.04476 D171 -0.00036 D172 -0.00592 D173 0.03747 D174 -0.00765 D175 0.01310 D176 -0.00370 D177 -0.00104 D178 0.01014 D179 -0.00684 D180 -0.00152 D181 -0.07463 D182 -0.02879 D183 -0.07549 D184 0.02591 D185 -0.04542 D186 0.00370 D187 -0.03026 D188 -0.01519 D189 -0.00271 D190 -0.00050 D191 0.01457 D192 0.02705 D193 -0.03356 D194 -0.01849 D195 -0.00601 D196 0.02086 D197 -0.03290 D198 -0.03212 D199 0.06060 D200 0.00683 D201 0.00762 D202 0.02994 D203 -0.02382 D204 -0.02304 D205 0.01144 D206 0.00027 D207 0.01613 D208 0.01477 D209 0.06083 D210 0.02626 D211 -0.02074 D212 0.02532 D213 -0.00925 D214 -0.01077 D215 0.03528 D216 0.00072 D217 0.04149 D218 0.01033 D219 0.01433 D220 0.02475 D221 -0.00641 D222 -0.00241 D223 0.02564 D224 -0.00552 D225 -0.00151 D226 0.00988 D227 0.02913 D228 0.00334 D229 0.01483 D230 0.03407 D231 0.00828 D232 0.00708 D233 0.02633 D234 0.00054 D235 -0.01265 D236 -0.03516 D237 0.00130 D238 -0.03005 D239 0.01090 D240 -0.00758 D241 0.03541 D242 -0.00885 D243 0.00389 D244 0.00813 D245 -0.01688 D246 -0.00116 D247 -0.03296 D248 -0.05797 D249 -0.04226 D250 0.02248 D251 -0.00253 D252 0.01319 D253 0.08442 D254 0.05889 D255 0.06376 D256 0.02799 D257 0.02848 D258 0.05577 D259 -0.01215 D260 0.03369 D261 -0.01673 D262 -0.01317 D263 -0.01581 D264 -0.02028 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78595 0.73407 -0.32520 -0.35782 0.32652 DIIS coeff's: -0.11418 -0.24586 0.10809 0.08844 Cosine: 0.879 > 0.410 Length: 0.945 GDIIS step was calculated using 9 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.03195502 RMS(Int)= 0.00027146 Iteration 2 RMS(Cart)= 0.00072292 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001441 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92482 0.00108 0.00003 0.00024 0.00025 2.92507 R2 2.70974 -0.00044 -0.00001 -0.00086 -0.00087 2.70888 R3 2.92668 0.00037 -0.00013 -0.00084 -0.00099 2.92569 R4 2.08234 0.00038 0.00019 0.00006 0.00025 2.08259 R5 2.72134 0.00031 -0.00026 0.00097 0.00071 2.72204 R6 2.89986 0.00083 -0.00017 0.00051 0.00034 2.90019 R7 2.06343 -0.00011 0.00034 -0.00029 0.00005 2.06349 R8 2.63422 -0.00007 0.00025 -0.00179 -0.00154 2.63268 R9 2.89549 -0.00042 0.00078 -0.00104 -0.00025 2.89523 R10 2.70527 0.00005 0.00011 0.00051 0.00063 2.70590 R11 2.06306 0.00026 -0.00002 0.00027 0.00025 2.06331 R12 2.64856 0.00075 -0.00030 -0.00006 -0.00034 2.64822 R13 2.68341 -0.00030 -0.00091 0.00007 -0.00085 2.68256 R14 2.07156 0.00014 0.00018 0.00013 0.00031 2.07187 R15 2.07502 -0.00007 0.00013 -0.00039 -0.00026 2.07476 R16 2.69662 0.00088 -0.00009 -0.00018 -0.00023 2.69638 R17 2.94956 0.00013 0.00062 0.00056 0.00117 2.95073 R18 2.08302 -0.00028 0.00001 -0.00002 -0.00000 2.08301 R19 2.89152 -0.00128 -0.00028 0.00025 -0.00001 2.89151 R20 2.67645 -0.00039 0.00012 -0.00004 0.00008 2.67653 R21 2.07796 -0.00006 -0.00067 0.00000 -0.00066 2.07729 R22 1.83291 0.00010 -0.00003 -0.00014 -0.00017 1.83274 R23 2.68609 0.00111 0.00138 -0.00049 0.00090 2.68699 R24 2.06359 -0.00032 -0.00040 0.00023 -0.00017 2.06341 R25 2.64169 0.00218 -0.00006 0.00050 0.00044 2.64213 R26 2.70307 0.00077 -0.00043 -0.00100 -0.00143 2.70164 R27 2.88640 0.00043 -0.00091 -0.00007 -0.00100 2.88540 R28 2.69028 0.00015 -0.00028 0.00021 -0.00006 2.69021 R29 2.07364 -0.00018 0.00016 -0.00042 -0.00026 2.07338 R30 1.83793 0.00004 0.00029 -0.00004 0.00025 1.83818 R31 2.71266 0.00108 0.00082 -0.00029 0.00052 2.71319 R32 2.68172 -0.00180 -0.00067 -0.00016 -0.00081 2.68090 R33 2.90445 -0.00021 0.00007 -0.00129 -0.00123 2.90323 R34 2.07252 -0.00008 -0.00006 0.00016 0.00010 2.07262 R35 2.91207 -0.00037 0.00049 0.00029 0.00076 2.91283 R36 2.88476 -0.00046 0.00062 -0.00018 0.00043 2.88520 R37 2.07027 0.00024 -0.00023 0.00001 -0.00022 2.07005 R38 2.87666 0.00071 -0.00017 0.00057 0.00041 2.87707 R39 2.68229 0.00003 -0.00006 0.00003 -0.00003 2.68227 R40 2.08115 -0.00011 -0.00004 -0.00000 -0.00005 2.08111 R41 1.83600 -0.00002 0.00009 0.00009 0.00018 1.83618 R42 2.91229 0.00089 -0.00016 0.00003 -0.00012 2.91217 R43 2.90377 0.00082 -0.00040 -0.00085 -0.00124 2.90253 R44 2.07011 0.00019 -0.00013 0.00029 0.00016 2.07027 R45 2.72805 -0.00059 0.00005 -0.00013 -0.00008 2.72797 R46 2.88448 -0.00035 -0.00026 -0.00002 -0.00029 2.88419 R47 2.66844 0.00006 -0.00004 -0.00003 -0.00007 2.66837 R48 2.08695 0.00014 0.00009 0.00043 0.00052 2.08747 R49 2.70441 -0.00008 0.00000 -0.00014 -0.00014 2.70428 R50 2.08224 -0.00024 0.00012 0.00001 0.00012 2.08237 R51 2.68702 0.00090 0.00048 0.00058 0.00106 2.68808 R52 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-3.06672 0.00049 -0.00440 0.00099 -0.00340 -3.07012 D198 1.15821 0.00037 -0.00408 0.00098 -0.00309 1.15512 D199 -3.07314 -0.00082 -0.00306 0.00083 -0.00222 -3.07536 D200 1.02005 -0.00001 -0.00357 0.00086 -0.00270 1.01735 D201 -1.03820 -0.00012 -0.00325 0.00086 -0.00240 -1.04059 D202 1.19663 -0.00048 -0.00407 -0.00048 -0.00454 1.19209 D203 -0.99336 0.00033 -0.00458 -0.00045 -0.00502 -0.99838 D204 -3.05161 0.00022 -0.00426 -0.00046 -0.00472 -3.05633 D205 -1.39842 -0.00004 -0.00852 0.02340 0.01488 -1.38354 D206 0.78490 0.00013 -0.00955 0.02312 0.01357 0.79847 D207 2.83629 -0.00007 -0.00890 0.02428 0.01538 2.85167 D208 -0.92520 -0.00041 0.00569 -0.00014 0.00556 -0.91964 D209 -3.11408 -0.00114 0.00663 0.00055 0.00720 -3.10687 D210 1.11130 -0.00058 0.00615 -0.00021 0.00595 1.11725 D211 -2.98440 0.00022 0.00653 -0.00285 0.00368 -2.98072 D212 1.10991 -0.00051 0.00747 -0.00216 0.00532 1.11523 D213 -0.94790 0.00006 0.00699 -0.00292 0.00406 -0.94383 D214 1.19632 0.00016 0.00685 -0.00193 0.00492 1.20124 D215 -0.99255 -0.00057 0.00779 -0.00124 0.00656 -0.98599 D216 -3.05035 -0.00001 0.00731 -0.00200 0.00530 -3.04505 D217 1.24790 -0.00068 -0.00049 -0.00518 -0.00566 1.24223 D218 -0.86831 -0.00013 -0.00034 -0.00450 -0.00483 -0.87315 D219 -2.94024 -0.00025 -0.00069 -0.00428 -0.00496 -2.94521 D220 -2.93229 -0.00040 0.00065 -0.00333 -0.00269 -2.93498 D221 1.23469 0.00014 0.00080 -0.00265 -0.00186 1.23282 D222 -0.83725 0.00003 0.00045 -0.00243 -0.00199 -0.83924 D223 -0.83823 -0.00038 0.00015 -0.00430 -0.00414 -0.84238 D224 -2.95444 0.00017 0.00030 -0.00362 -0.00332 -2.95776 D225 1.25681 0.00005 -0.00004 -0.00340 -0.00344 1.25337 D226 1.01401 -0.00034 -0.00205 -0.00336 -0.00541 1.00860 D227 -3.09706 -0.00045 -0.00401 -0.00403 -0.00805 -3.10511 D228 -1.02187 -0.00005 -0.00353 -0.00274 -0.00627 -1.02814 D229 -3.10185 -0.00056 -0.00102 -0.00314 -0.00416 -3.10601 D230 -0.92974 -0.00067 -0.00299 -0.00381 -0.00680 -0.93654 D231 1.14545 -0.00028 -0.00251 -0.00252 -0.00502 1.14043 D232 -1.06554 -0.00017 -0.00097 -0.00278 -0.00375 -1.06929 D233 1.10657 -0.00028 -0.00294 -0.00345 -0.00639 1.10018 D234 -3.10142 0.00012 -0.00246 -0.00217 -0.00461 -3.10603 D235 1.38035 0.00017 -0.00859 -0.00274 -0.01134 1.36901 D236 -0.77400 0.00056 -0.00919 -0.00315 -0.01232 -0.78632 D237 -2.85354 -0.00022 -0.00894 -0.00343 -0.01237 -2.86591 D238 -0.99490 0.00070 -0.00095 0.00182 0.00088 -0.99402 D239 1.10747 -0.00025 -0.00193 0.00007 -0.00185 1.10562 D240 -3.08013 0.00013 -0.00163 0.00047 -0.00115 -3.08128 D241 3.04413 -0.00076 -0.00179 0.00960 0.00781 3.05194 D242 0.96692 0.00022 -0.00146 0.01084 0.00938 0.97629 D243 -1.13547 0.00006 -0.00125 0.01085 0.00960 -1.12586 D244 0.89983 -0.00037 0.00456 -0.00164 0.00293 0.90276 D245 -1.27352 0.00016 0.00527 -0.00059 0.00469 -1.26883 D246 2.93214 -0.00000 0.00531 -0.00007 0.00523 2.93737 D247 3.09337 0.00033 0.00595 -0.00058 0.00537 3.09874 D248 0.92002 0.00086 0.00666 0.00048 0.00714 0.92716 D249 -1.15751 0.00069 0.00669 0.00099 0.00768 -1.14983 D250 -1.15811 -0.00049 0.00468 -0.00111 0.00357 -1.15454 D251 2.95172 0.00004 0.00539 -0.00006 0.00534 2.95706 D252 0.87419 -0.00012 0.00542 0.00045 0.00588 0.88007 D253 1.54192 -0.00153 -0.02303 -0.01052 -0.03355 1.50837 D254 -0.63910 -0.00125 -0.02290 -0.01138 -0.03427 -0.67337 D255 -2.66574 -0.00123 -0.02247 -0.01095 -0.03343 -2.69917 D256 1.92987 -0.00047 0.01961 -0.00297 0.01663 1.94649 D257 -0.21256 -0.00042 0.01981 -0.00246 0.01736 -0.19520 D258 -2.29184 -0.00097 0.02017 -0.00324 0.01693 -2.27491 D259 -2.95527 0.00025 0.00407 0.00315 0.00722 -2.94805 D260 -0.85313 -0.00074 0.00424 0.00156 0.00580 -0.84734 D261 1.25078 0.00039 0.00425 0.00216 0.00642 1.25720 D262 1.01988 0.00046 0.00310 0.00695 0.01006 1.02994 D263 -3.09923 0.00039 0.00201 0.00644 0.00843 -3.09080 D264 -1.02288 0.00044 0.00237 0.00618 0.00855 -1.01433 Item Value Threshold Converged? Maximum Force 0.005067 0.002500 NO RMS Force 0.000888 0.001667 YES Maximum Displacement 0.144271 0.010000 NO RMS Displacement 0.032048 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064946 0.681350 -1.634737 2 6 0 0.728253 -0.638272 -1.475465 3 8 0 -0.866438 0.756626 -0.448652 4 6 0 0.812806 1.947840 -1.784734 5 8 0 1.973042 -0.663387 -2.199860 6 6 0 0.020904 -1.867088 -2.062848 7 6 0 -1.890522 1.698885 -0.383185 8 6 0 2.082911 1.708613 -2.607479 9 8 0 0.036363 3.028700 -2.313144 10 6 0 2.804953 0.459690 -2.097462 11 8 0 -1.288917 -2.100807 -1.568006 12 8 0 -2.931126 1.024580 0.322786 13 6 0 -1.470669 3.006992 0.358932 14 8 0 2.933526 2.840966 -2.625049 15 8 0 3.201633 0.764988 -0.766593 16 6 0 -1.487553 -3.255024 -0.804354 17 6 0 -4.162146 1.733864 0.482142 18 6 0 -2.610873 3.506489 1.243145 19 8 0 -0.304428 2.781093 1.143463 20 6 0 4.000321 -0.207794 -0.075804 21 8 0 -1.232736 -3.094723 0.582010 22 6 0 -2.944807 -3.696482 -1.008841 23 6 0 -3.950901 3.258509 0.564339 24 6 0 -5.188364 1.325335 -0.571918 25 8 0 -2.395357 4.885630 1.500443 26 6 0 3.746537 0.011817 1.428260 27 6 0 5.489049 -0.025536 -0.406886 28 6 0 -2.077936 -2.159438 1.285428 29 6 0 -3.854760 -2.630501 -0.404601 30 8 0 -3.213183 -3.895799 -2.380737 31 8 0 -4.952949 3.882964 1.372939 32 8 0 -5.657114 0.023832 -0.240579 33 8 0 4.606510 -0.845565 2.203705 34 6 0 2.317670 -0.278763 1.861550 35 6 0 6.362448 -0.899463 0.511157 36 8 0 5.766650 -0.265220 -1.784280 37 6 0 -3.573363 -2.507226 1.092292 38 6 0 -1.709118 -2.251532 2.752427 39 8 0 -5.234013 -2.907534 -0.697203 40 6 0 5.980899 -0.692900 1.980297 41 8 0 1.947229 -1.576268 1.429804 42 8 0 7.745355 -0.686419 0.295722 43 8 0 -4.410727 -1.569416 1.740935 44 8 0 -0.414428 -1.668672 2.966675 45 8 0 6.469644 0.593230 2.335965 46 1 0 -0.722987 0.623412 -2.516872 47 1 0 0.927643 -0.795429 -0.413437 48 1 0 1.104092 2.255667 -0.778478 49 1 0 0.661828 -2.738137 -1.882428 50 1 0 -0.059533 -1.727754 -3.148911 51 1 0 -2.230797 1.967031 -1.396762 52 1 0 1.815052 1.516830 -3.656209 53 1 0 0.180849 3.063630 -3.271527 54 1 0 3.682660 0.229488 -2.704842 55 1 0 -1.267926 3.769044 -0.403946 56 1 0 3.378285 2.850799 -1.760018 57 1 0 -0.796659 -4.047535 -1.116645 58 1 0 -4.545864 1.418312 1.458432 59 1 0 -2.590938 2.928183 2.180145 60 1 0 -0.103284 3.636600 1.557930 61 1 0 3.665153 -1.215034 -0.346616 62 1 0 -3.076889 -4.638671 -0.447536 63 1 0 -3.938825 3.723096 -0.434804 64 1 0 -4.728856 1.348543 -1.570254 65 1 0 -6.026366 2.043579 -0.569095 66 1 0 -3.203964 5.198381 1.941072 67 1 0 3.968210 1.062590 1.664157 68 1 0 5.750236 1.025506 -0.241846 69 1 0 -1.899511 -1.142648 0.921899 70 1 0 -3.646925 -1.674359 -0.891243 71 1 0 -4.178649 -3.811174 -2.464563 72 1 0 -5.718055 4.093010 0.818056 73 1 0 -6.017322 -0.429202 -1.016252 74 1 0 2.277901 -0.195010 2.958663 75 1 0 1.658069 0.495584 1.445106 76 1 0 6.162891 -1.956651 0.282503 77 1 0 5.806976 -1.225948 -1.921196 78 1 0 -3.755101 -3.495130 1.555048 79 1 0 -1.710569 -3.307550 3.057643 80 1 0 -2.464805 -1.707827 3.331921 81 1 0 -5.527947 -3.604560 -0.085648 82 1 0 6.455509 -1.461838 2.603596 83 1 0 1.056380 -1.757124 1.797768 84 1 0 8.005117 0.064654 0.852448 85 1 0 -4.885878 -1.057060 1.056999 86 1 0 -0.130785 -1.896606 3.864414 87 1 0 6.278545 0.724756 3.278654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1016824 0.0474331 0.0413454 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6964.5709773989 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32739667 A.U. after 15 cycles Convg = 0.2915D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004264795 RMS 0.000733609 Step number 64 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.42D-01 RLast= 2.20D-01 DXMaxT set to 6.60D-01 Eigenvalues --- -112.89172 0.00199 0.00261 0.00287 0.00303 Eigenvalues --- 0.00337 0.00400 0.00463 0.00482 0.00540 Eigenvalues --- 0.00631 0.00677 0.00695 0.00746 0.00818 Eigenvalues --- 0.00976 0.00993 0.01090 0.01182 0.01274 Eigenvalues --- 0.01317 0.01319 0.01328 0.01339 0.01365 Eigenvalues --- 0.01402 0.01433 0.01508 0.01659 0.01846 Eigenvalues --- 0.01981 0.02366 0.02515 0.02642 0.02847 Eigenvalues --- 0.02935 0.03000 0.03077 0.03134 0.03314 Eigenvalues --- 0.03412 0.03651 0.04094 0.04126 0.04265 Eigenvalues --- 0.04337 0.04479 0.04500 0.04589 0.04601 Eigenvalues --- 0.04654 0.04694 0.04755 0.04839 0.04859 Eigenvalues --- 0.04904 0.04945 0.04999 0.05031 0.05094 Eigenvalues --- 0.05182 0.05237 0.05269 0.05313 0.05432 Eigenvalues --- 0.05539 0.05611 0.05697 0.05792 0.05875 Eigenvalues --- 0.05880 0.05943 0.05978 0.06047 0.06075 Eigenvalues --- 0.06197 0.06260 0.06391 0.06457 0.06525 Eigenvalues --- 0.06576 0.06675 0.06755 0.06871 0.06904 Eigenvalues --- 0.06939 0.07029 0.07100 0.07128 0.07282 Eigenvalues --- 0.07322 0.07416 0.07568 0.07708 0.08032 Eigenvalues --- 0.08094 0.08373 0.08680 0.08998 0.09052 Eigenvalues --- 0.09411 0.09759 0.10396 0.10449 0.10720 Eigenvalues --- 0.11000 0.11179 0.11259 0.11322 0.11706 Eigenvalues --- 0.11774 0.11938 0.12636 0.13127 0.13737 Eigenvalues --- 0.13848 0.13956 0.14226 0.14819 0.15266 Eigenvalues --- 0.15625 0.15829 0.15981 0.16002 0.16005 Eigenvalues --- 0.16031 0.16047 0.16084 0.16121 0.16199 Eigenvalues --- 0.16281 0.16380 0.16511 0.16781 0.16886 Eigenvalues --- 0.17060 0.17182 0.17286 0.17690 0.17815 Eigenvalues --- 0.18069 0.18501 0.18826 0.19086 0.19319 Eigenvalues --- 0.19691 0.19786 0.19921 0.20136 0.20456 Eigenvalues --- 0.21004 0.21398 0.21815 0.22376 0.22453 Eigenvalues --- 0.23303 0.23956 0.24584 0.25240 0.25606 Eigenvalues --- 0.26050 0.26302 0.26576 0.26840 0.26890 Eigenvalues --- 0.26991 0.27069 0.27093 0.27450 0.27652 Eigenvalues --- 0.27664 0.27814 0.28045 0.28518 0.28565 Eigenvalues --- 0.29425 0.30265 0.31751 0.32232 0.33884 Eigenvalues --- 0.34173 0.34204 0.34223 0.34254 0.34278 Eigenvalues --- 0.34296 0.34310 0.34317 0.34331 0.34373 Eigenvalues --- 0.34398 0.34412 0.34428 0.34450 0.34500 Eigenvalues --- 0.34512 0.34518 0.34576 0.34602 0.34622 Eigenvalues --- 0.34643 0.34673 0.34740 0.34783 0.34819 Eigenvalues --- 0.34935 0.35387 0.36079 0.36871 0.37250 Eigenvalues --- 0.37662 0.37986 0.38064 0.38372 0.38910 Eigenvalues --- 0.38948 0.39113 0.39300 0.40076 0.40799 Eigenvalues --- 0.40950 0.41180 0.41340 0.41442 0.41448 Eigenvalues --- 0.41665 0.41762 0.42021 0.42109 0.42195 Eigenvalues --- 0.42554 0.42771 0.43941 0.47602 0.49786 Eigenvalues --- 0.50347 0.51058 0.51122 0.51205 0.51226 Eigenvalues --- 0.51343 0.51361 0.51377 0.51417 0.51472 Eigenvalues --- 0.51553 0.51682 0.51797 0.53847 0.56012 Eigenvalues --- 0.70155 0.85560 2.37330 7.58968 15.60023 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 112.891717 Eigenvector: 1 R1 -0.03142 R2 0.03343 R3 -0.01288 R4 -0.01694 R5 -0.00306 R6 -0.03397 R7 -0.01389 R8 0.01385 R9 0.02675 R10 0.01168 R11 -0.01822 R12 -0.06501 R13 0.01854 R14 -0.00651 R15 -0.00372 R16 -0.03651 R17 -0.00705 R18 0.01551 R19 0.06712 R20 0.02963 R21 -0.00976 R22 -0.00294 R23 -0.03219 R24 0.02064 R25 -0.10106 R26 -0.03557 R27 -0.04079 R28 0.00964 R29 -0.01267 R30 0.00305 R31 -0.02469 R32 0.07802 R33 -0.01302 R34 0.01050 R35 0.01778 R36 0.01885 R37 -0.01743 R38 -0.04082 R39 -0.00512 R40 0.01155 R41 0.00449 R42 -0.03622 R43 -0.07392 R44 -0.00766 R45 0.04124 R46 -0.03294 R47 -0.00346 R48 0.00648 R49 0.00671 R50 0.01271 R51 -0.01759 R52 -0.00391 R53 0.02538 R54 0.00072 R55 0.01897 R56 0.01452 R57 -0.00214 R58 -0.01491 R59 0.02288 R60 -0.00695 R61 -0.02352 R62 0.02286 R63 0.01666 R64 -0.02762 R65 -0.04459 R66 0.01193 R67 -0.00507 R68 0.00289 R69 -0.01592 R70 0.01923 R71 0.06001 R72 -0.01192 R73 0.00561 R74 -0.03292 R75 0.15177 R76 0.03704 R77 0.00759 R78 0.06317 R79 -0.01693 R80 0.07892 R81 -0.01277 R82 -0.00637 R83 0.04096 R84 -0.02537 R85 0.01622 R86 0.02859 R87 -0.11047 R88 -0.00518 R89 0.00687 R90 0.01391 A1 -0.11009 A2 -0.00202 A3 0.01180 A4 0.09091 A5 -0.01218 A6 0.01906 A7 0.03979 A8 0.02184 A9 -0.01940 A10 0.03288 A11 -0.00859 A12 -0.06815 A13 0.23638 A14 0.00401 A15 0.01781 A16 -0.02020 A17 0.01523 A18 -0.02205 A19 0.00249 A20 -0.04598 A21 -0.08794 A22 -0.03526 A23 0.10132 A24 0.03949 A25 -0.00523 A26 -0.00606 A27 -0.07728 A28 0.02520 A29 0.02317 A30 0.01698 A31 -0.01149 A32 0.01996 A33 -0.02340 A34 -0.00148 A35 0.02737 A36 0.02663 A37 -0.00879 A38 -0.01968 A39 0.00451 A40 0.04266 A41 -0.16837 A42 0.00549 A43 0.13134 A44 -0.01320 A45 -0.00135 A46 0.12150 A47 0.01369 A48 -0.00472 A49 0.01323 A50 -0.00469 A51 -0.04127 A52 0.03204 A53 0.00690 A54 0.02484 A55 -0.22817 A56 -0.04348 A57 0.00779 A58 0.03476 A59 -0.00666 A60 0.00998 A61 -0.00240 A62 -0.01727 A63 0.14040 A64 -0.05318 A65 -0.14212 A66 0.05325 A67 0.02359 A68 0.00880 A69 0.00430 A70 -0.01105 A71 -0.00419 A72 -0.00468 A73 0.00664 A74 0.00354 A75 0.07179 A76 -0.07148 A77 -0.00376 A78 0.03174 A79 -0.04607 A80 0.01930 A81 -0.00010 A82 -0.01848 A83 0.01471 A84 -0.00028 A85 -0.00484 A86 0.00008 A87 0.00831 A88 0.02154 A89 0.01498 A90 -0.02048 A91 -0.02875 A92 0.00667 A93 0.00578 A94 0.14158 A95 -0.00734 A96 -0.06240 A97 -0.06111 A98 -0.01586 A99 0.00280 A100 -0.01879 A101 -0.01741 A102 -0.08149 A103 0.02997 A104 0.06211 A105 -0.00688 A106 0.01532 A107 -0.00290 A108 -0.05402 A109 0.01414 A110 0.04411 A111 -0.01050 A112 0.01013 A113 -0.02798 A114 0.05992 A115 -0.01569 A116 -0.03382 A117 0.01811 A118 -0.00051 A119 0.04756 A120 0.01361 A121 -0.01189 A122 -0.06809 A123 -0.01878 A124 0.03704 A125 0.00603 A126 -0.01282 A127 -0.15923 A128 -0.01416 A129 -0.01314 A130 0.04409 A131 -0.01341 A132 -0.00351 A133 -0.00847 A134 -0.00352 A135 0.02731 A136 -0.09165 A137 0.00441 A138 0.07736 A139 -0.05891 A140 0.04159 A141 0.01855 A142 0.01162 A143 0.04466 A144 -0.00253 A145 -0.06713 A146 0.00580 A147 0.00886 A148 0.09353 A149 -0.00057 A150 -0.01232 A151 -0.02168 A152 -0.06164 A153 0.00286 A154 -0.07521 A155 -0.03233 A156 0.01284 A157 0.01454 A158 0.04211 A159 -0.01153 A160 -0.02861 A161 0.00060 A162 0.23984 A163 -0.03081 A164 -0.05253 A165 -0.04682 D1 -0.05656 D2 -0.14265 D3 -0.05513 D4 -0.02087 D5 -0.10695 D6 -0.01944 D7 0.01167 D8 -0.07442 D9 0.01310 D10 0.01738 D11 0.03788 D12 -0.03299 D13 -0.01215 D14 0.02536 D15 0.02627 D16 -0.09010 D17 -0.05259 D18 -0.05168 D19 -0.04037 D20 -0.00285 D21 -0.00194 D22 0.01468 D23 0.08321 D24 0.01893 D25 0.05921 D26 0.09627 D27 0.06942 D28 -0.02183 D29 0.01523 D30 -0.01162 D31 -0.00192 D32 0.03514 D33 0.00829 D34 -0.09503 D35 -0.11020 D36 -0.04996 D37 0.05124 D38 0.03528 D39 0.04293 D40 0.01191 D41 -0.00404 D42 0.00360 D43 0.01362 D44 -0.00234 D45 0.00531 D46 -0.02123 D47 0.00930 D48 -0.00759 D49 0.00137 D50 0.08759 D51 -0.00928 D52 0.19337 D53 0.11276 D54 0.12400 D55 -0.02029 D56 -0.01279 D57 -0.04119 D58 0.08706 D59 0.04073 D60 0.05391 D61 0.01704 D62 -0.02929 D63 -0.01611 D64 0.02626 D65 -0.02007 D66 -0.00689 D67 -0.01186 D68 0.08482 D69 0.01370 D70 -0.01192 D71 0.08476 D72 0.01364 D73 -0.02667 D74 0.07001 D75 -0.00110 D76 0.00283 D77 0.01448 D78 0.02284 D79 -0.05016 D80 -0.00688 D81 0.05345 D82 0.00867 D83 -0.02247 D84 -0.00007 D85 -0.00578 D86 -0.09642 D87 -0.02967 D88 0.00118 D89 -0.00189 D90 -0.00602 D91 0.01537 D92 0.01230 D93 0.00817 D94 0.01177 D95 0.00870 D96 0.00457 D97 0.00777 D98 -0.01705 D99 0.00109 D100 0.09371 D101 0.05162 D102 0.07701 D103 -0.04021 D104 -0.01576 D105 -0.01515 D106 0.03529 D107 0.02648 D108 0.04476 D109 -0.01744 D110 -0.02625 D111 -0.00797 D112 -0.01056 D113 -0.01938 D114 -0.00109 D115 0.02205 D116 0.03542 D117 0.03187 D118 -0.03653 D119 -0.02316 D120 -0.02671 D121 -0.01928 D122 -0.00592 D123 -0.00946 D124 -0.00811 D125 -0.01756 D126 0.02097 D127 -0.03110 D128 -0.04055 D129 -0.00201 D130 -0.03273 D131 -0.04218 D132 -0.00364 D133 -0.01855 D134 -0.00499 D135 -0.01063 D136 -0.00990 D137 0.00367 D138 -0.00197 D139 -0.00743 D140 0.00613 D141 0.00050 D142 0.00498 D143 -0.00625 D144 -0.00204 D145 0.02216 D146 0.01020 D147 0.02176 D148 -0.00255 D149 -0.01451 D150 -0.00294 D151 0.01140 D152 -0.00056 D153 0.01100 D154 0.03514 D155 0.05020 D156 0.04094 D157 -0.02901 D158 -0.01395 D159 -0.02321 D160 -0.00486 D161 0.01019 D162 0.00094 D163 0.00152 D164 -0.01844 D165 0.00762 D166 0.00435 D167 0.04775 D168 0.00247 D169 0.00147 D170 0.04487 D171 -0.00041 D172 -0.00589 D173 0.03751 D174 -0.00777 D175 0.01295 D176 -0.00366 D177 -0.00108 D178 0.01011 D179 -0.00681 D180 -0.00152 D181 -0.07501 D182 -0.02893 D183 -0.07567 D184 0.02582 D185 -0.04497 D186 0.00385 D187 -0.02995 D188 -0.01517 D189 -0.00272 D190 -0.00026 D191 0.01452 D192 0.02697 D193 -0.03320 D194 -0.01842 D195 -0.00597 D196 0.02081 D197 -0.03295 D198 -0.03239 D199 0.06076 D200 0.00700 D201 0.00756 D202 0.02991 D203 -0.02385 D204 -0.02329 D205 0.01162 D206 0.00032 D207 0.01643 D208 0.01445 D209 0.06100 D210 0.02610 D211 -0.02103 D212 0.02551 D213 -0.00938 D214 -0.01101 D215 0.03554 D216 0.00065 D217 0.04164 D218 0.01046 D219 0.01443 D220 0.02480 D221 -0.00637 D222 -0.00240 D223 0.02571 D224 -0.00546 D225 -0.00149 D226 0.00967 D227 0.02920 D228 0.00337 D229 0.01444 D230 0.03397 D231 0.00814 D232 0.00700 D233 0.02653 D234 0.00070 D235 -0.01268 D236 -0.03523 D237 0.00120 D238 -0.02994 D239 0.01074 D240 -0.00761 D241 0.03514 D242 -0.00892 D243 0.00387 D244 0.00809 D245 -0.01701 D246 -0.00113 D247 -0.03317 D248 -0.05827 D249 -0.04239 D250 0.02265 D251 -0.00244 D252 0.01344 D253 0.08483 D254 0.05915 D255 0.06416 D256 0.02820 D257 0.02871 D258 0.05606 D259 -0.01205 D260 0.03366 D261 -0.01665 D262 -0.01318 D263 -0.01576 D264 -0.02037 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.00160 0.20769 -0.37426 -0.02492 -0.04064 DIIS coeff's: 0.24135 0.14914 -0.11848 -0.02009 -0.02139 Cosine: 0.854 > 0.000 Length: 0.992 GDIIS step was calculated using 10 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00761269 RMS(Int)= 0.00004505 Iteration 2 RMS(Cart)= 0.00005367 RMS(Int)= 0.00000945 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000945 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92507 -0.00074 -0.00002 -0.00020 -0.00020 2.92487 R2 2.70888 -0.00043 0.00041 -0.00082 -0.00041 2.70847 R3 2.92569 0.00011 -0.00003 -0.00050 -0.00053 2.92516 R4 2.08259 0.00030 -0.00004 0.00003 -0.00002 2.08258 R5 2.72204 -0.00063 -0.00000 0.00030 0.00031 2.72235 R6 2.90019 -0.00025 -0.00010 -0.00025 -0.00034 2.89985 R7 2.06349 0.00011 -0.00004 -0.00005 -0.00008 2.06341 R8 2.63268 -0.00029 -0.00033 -0.00092 -0.00125 2.63143 R9 2.89523 -0.00027 0.00049 -0.00032 0.00015 2.89538 R10 2.70590 -0.00005 0.00001 0.00042 0.00043 2.70632 R11 2.06331 0.00031 0.00011 0.00009 0.00020 2.06352 R12 2.64822 0.00096 -0.00016 0.00030 0.00013 2.64836 R13 2.68256 -0.00102 0.00003 0.00010 0.00013 2.68269 R14 2.07187 0.00013 -0.00003 -0.00004 -0.00007 2.07180 R15 2.07476 0.00000 -0.00012 0.00002 -0.00009 2.07466 R16 2.69638 0.00073 0.00040 0.00024 0.00064 2.69702 R17 2.95073 -0.00025 0.00012 -0.00008 0.00004 2.95077 R18 2.08301 -0.00029 -0.00023 0.00010 -0.00014 2.08288 R19 2.89151 -0.00032 -0.00012 0.00039 0.00026 2.89177 R20 2.67653 -0.00052 -0.00045 0.00011 -0.00034 2.67620 R21 2.07729 0.00003 -0.00030 -0.00017 -0.00047 2.07682 R22 1.83274 0.00007 0.00002 -0.00014 -0.00012 1.83262 R23 2.68699 0.00102 0.00001 0.00041 0.00043 2.68741 R24 2.06341 -0.00043 -0.00015 -0.00015 -0.00030 2.06311 R25 2.64213 0.00117 0.00082 0.00084 0.00166 2.64379 R26 2.70164 0.00018 0.00003 -0.00060 -0.00057 2.70107 R27 2.88540 0.00092 0.00014 -0.00027 -0.00013 2.88528 R28 2.69021 -0.00001 -0.00004 -0.00007 -0.00011 2.69011 R29 2.07338 -0.00003 0.00009 -0.00034 -0.00025 2.07312 R30 1.83818 -0.00006 -0.00002 -0.00005 -0.00007 1.83811 R31 2.71319 0.00078 -0.00010 0.00042 0.00032 2.71350 R32 2.68090 -0.00200 -0.00051 -0.00056 -0.00107 2.67984 R33 2.90323 0.00010 -0.00077 0.00020 -0.00057 2.90265 R34 2.07262 -0.00015 -0.00003 -0.00010 -0.00014 2.07249 R35 2.91283 -0.00003 -0.00044 0.00037 -0.00007 2.91276 R36 2.88520 -0.00032 -0.00042 -0.00004 -0.00046 2.88474 R37 2.07005 0.00019 0.00023 -0.00005 0.00018 2.07023 R38 2.87707 0.00091 -0.00013 0.00030 0.00016 2.87724 R39 2.68227 0.00009 0.00012 -0.00006 0.00006 2.68233 R40 2.08111 -0.00014 -0.00000 0.00002 0.00002 2.08113 R41 1.83618 -0.00005 -0.00000 0.00006 0.00005 1.83624 R42 2.91217 0.00106 0.00057 -0.00034 0.00023 2.91239 R43 2.90253 0.00128 0.00103 -0.00014 0.00087 2.90340 R44 2.07027 0.00013 0.00030 -0.00017 0.00013 2.07040 R45 2.72797 -0.00117 -0.00051 -0.00045 -0.00097 2.72700 R46 2.88419 0.00078 -0.00035 0.00074 0.00039 2.88458 R47 2.66837 0.00013 0.00012 -0.00003 0.00009 2.66846 R48 2.08747 -0.00002 0.00019 0.00008 0.00026 2.08773 R49 2.70428 -0.00006 0.00006 -0.00017 -0.00011 2.70417 R50 2.08237 -0.00024 -0.00007 -0.00005 -0.00012 2.08225 R51 2.68808 0.00116 0.00050 0.00065 0.00115 2.68923 R52 2.07729 -0.00007 -0.00004 -0.00016 -0.00020 2.07709 R53 2.08567 -0.00047 -0.00011 -0.00004 -0.00015 2.08552 R54 1.83781 0.00004 0.00001 -0.00001 0.00000 1.83782 R55 2.72276 -0.00039 -0.00027 -0.00055 -0.00082 2.72195 R56 2.87452 0.00043 0.00002 0.00067 0.00070 2.87522 R57 2.07776 0.00001 0.00004 -0.00011 -0.00007 2.07769 R58 2.90882 -0.00002 -0.00050 0.00035 -0.00015 2.90866 R59 2.69359 -0.00057 -0.00077 -0.00020 -0.00097 2.69262 R60 2.07022 0.00010 -0.00003 -0.00021 -0.00024 2.06998 R61 2.92423 0.00073 0.00040 0.00051 0.00091 2.92515 R62 2.86379 -0.00059 -0.00013 0.00007 -0.00006 2.86373 R63 2.06824 -0.00019 0.00007 -0.00030 -0.00023 2.06801 R64 2.88768 0.00043 -0.00047 0.00009 -0.00038 2.88730 R65 2.71536 0.00069 -0.00001 -0.00009 -0.00010 2.71526 R66 2.06510 -0.00007 0.00005 0.00023 0.00028 2.06538 R67 1.83830 0.00021 0.00012 0.00013 0.00025 1.83855 R68 1.82962 0.00001 -0.00005 0.00005 -0.00000 1.82962 R69 1.82890 0.00053 -0.00030 0.00049 0.00019 1.82909 R70 2.64708 -0.00071 -0.00025 -0.00003 -0.00027 2.64681 R71 2.67725 -0.00056 -0.00056 -0.00046 -0.00102 2.67623 R72 2.08063 0.00017 0.00020 0.00021 0.00041 2.08105 R73 2.07708 -0.00017 -0.00019 0.00010 -0.00009 2.07699 R74 2.89481 0.00055 -0.00049 0.00040 -0.00008 2.89473 R75 2.67530 -0.00194 0.00042 0.00019 0.00062 2.67592 R76 2.07848 -0.00046 0.00007 0.00007 0.00014 2.07863 R77 1.83544 -0.00002 0.00001 0.00018 0.00019 1.83563 R78 2.67341 -0.00080 -0.00043 0.00001 -0.00043 2.67299 R79 2.08994 0.00020 0.00026 -0.00013 0.00013 2.09008 R80 2.71348 -0.00116 -0.00089 -0.00086 -0.00175 2.71174 R81 2.07727 0.00022 0.00019 0.00017 0.00035 2.07762 R82 2.07224 0.00008 0.00010 0.00001 0.00011 2.07235 R83 1.83823 -0.00048 -0.00001 0.00007 0.00006 1.83829 R84 2.68547 0.00089 -0.00037 0.00060 0.00023 2.68570 R85 2.07442 -0.00028 0.00012 -0.00017 -0.00004 2.07437 R86 1.85320 -0.00049 -0.00041 -0.00005 -0.00046 1.85274 R87 1.83365 0.00174 0.00033 0.00029 0.00063 1.83427 R88 1.84773 0.00038 -0.00009 0.00024 0.00015 1.84788 R89 1.83054 0.00001 0.00000 0.00000 0.00001 1.83055 R90 1.83457 -0.00021 -0.00005 -0.00000 -0.00006 1.83452 A1 1.81950 -0.00004 -0.00000 -0.00136 -0.00139 1.81811 A2 2.00077 0.00027 -0.00074 -0.00021 -0.00089 1.99988 A3 1.92146 -0.00047 -0.00008 0.00028 0.00017 1.92163 A4 1.93286 -0.00020 -0.00015 -0.00016 -0.00032 1.93253 A5 1.90838 0.00044 0.00051 0.00051 0.00103 1.90941 A6 1.87966 0.00002 0.00050 0.00093 0.00140 1.88107 A7 1.98882 -0.00006 -0.00011 0.00013 0.00007 1.98889 A8 1.99001 -0.00254 0.00028 -0.00124 -0.00099 1.98902 A9 1.89267 0.00054 -0.00002 -0.00043 -0.00046 1.89222 A10 1.76385 0.00084 -0.00068 0.00138 0.00067 1.76452 A11 1.90584 -0.00016 -0.00025 0.00066 0.00040 1.90624 A12 1.91895 0.00149 0.00079 -0.00037 0.00043 1.91938 A13 2.07762 -0.00010 0.00032 0.00031 0.00063 2.07825 A14 1.97610 -0.00029 0.00069 -0.00006 0.00065 1.97675 A15 1.92391 -0.00006 -0.00003 -0.00044 -0.00049 1.92341 A16 1.86773 0.00026 0.00009 -0.00041 -0.00032 1.86741 A17 1.94896 0.00003 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0.00027 -0.00049 -0.00470 -0.00519 -0.85587 D126 -2.91503 -0.00043 -0.00110 -0.00513 -0.00623 -2.92125 D127 -2.77607 0.00033 0.00053 -0.00618 -0.00565 -2.78172 D128 1.38025 0.00059 0.00006 -0.00534 -0.00528 1.37497 D129 -0.68410 -0.00011 -0.00055 -0.00577 -0.00632 -0.69042 D130 -0.72528 0.00051 -0.00032 -0.00621 -0.00653 -0.73180 D131 -2.85214 0.00077 -0.00079 -0.00537 -0.00616 -2.85830 D132 1.36670 0.00008 -0.00139 -0.00580 -0.00720 1.35950 D133 1.15882 0.00021 0.00049 0.00064 0.00113 1.15995 D134 -3.02967 -0.00004 0.00014 0.00049 0.00063 -3.02903 D135 -0.96098 0.00011 0.00028 0.00098 0.00126 -0.95972 D136 -3.02602 0.00021 0.00065 0.00018 0.00083 -3.02519 D137 -0.93132 -0.00004 0.00031 0.00002 0.00033 -0.93098 D138 1.13737 0.00011 0.00045 0.00051 0.00096 1.13832 D139 -0.89518 0.00013 0.00080 0.00046 0.00126 -0.89392 D140 1.19952 -0.00012 0.00046 0.00031 0.00077 1.20029 D141 -3.01498 0.00003 0.00059 0.00080 0.00139 -3.01359 D142 2.98916 0.00014 0.00139 0.00057 0.00196 2.99113 D143 0.86849 -0.00009 0.00093 0.00096 0.00189 0.87038 D144 -1.23571 0.00009 0.00067 0.00078 0.00145 -1.23426 D145 -3.04966 -0.00021 0.00239 -0.00284 -0.00045 -3.05011 D146 1.13513 -0.00005 0.00253 -0.00243 0.00010 1.13524 D147 -0.96369 -0.00029 0.00283 -0.00286 -0.00003 -0.96372 D148 -0.94811 0.00016 0.00265 -0.00304 -0.00039 -0.94850 D149 -3.04651 0.00033 0.00279 -0.00263 0.00017 -3.04634 D150 1.13786 0.00009 0.00309 -0.00306 0.00003 1.13789 D151 1.17668 -0.00015 0.00264 -0.00360 -0.00096 1.17572 D152 -0.92171 0.00002 0.00277 -0.00318 -0.00041 -0.92212 D153 -3.02053 -0.00022 0.00307 -0.00361 -0.00055 -3.02108 D154 2.97072 -0.00050 -0.00224 0.00047 -0.00177 2.96894 D155 -1.12084 -0.00085 -0.00449 0.00269 -0.00180 -1.12264 D156 0.89444 -0.00062 -0.00319 0.00144 -0.00175 0.89268 D157 0.91617 0.00047 -0.00229 0.00155 -0.00075 0.91542 D158 3.10779 0.00012 -0.00454 0.00377 -0.00077 3.10702 D159 -1.16011 0.00035 -0.00324 0.00252 -0.00073 -1.16084 D160 -1.18949 0.00013 -0.00230 0.00168 -0.00062 -1.19011 D161 1.00213 -0.00022 -0.00455 0.00390 -0.00064 1.00149 D162 3.01741 0.00002 -0.00325 0.00265 -0.00060 3.01681 D163 0.95841 -0.00013 0.00138 0.00438 0.00576 0.96417 D164 3.05273 0.00105 0.00148 0.00566 0.00714 3.05988 D165 -1.15018 -0.00004 0.00171 0.00436 0.00607 -1.14411 D166 -1.06653 0.00029 0.00136 0.00340 0.00476 -1.06177 D167 3.02634 -0.00065 0.00122 0.00415 0.00537 3.03171 D168 1.01736 0.00015 0.00162 0.00468 0.00631 1.02367 D169 3.09017 0.00026 0.00011 0.00379 0.00391 3.09408 D170 0.89986 -0.00068 -0.00003 0.00454 0.00452 0.90437 D171 -1.10912 0.00012 0.00037 0.00508 0.00545 -1.10367 D172 0.95516 0.00031 0.00014 0.00387 0.00401 0.95917 D173 -1.23515 -0.00063 0.00000 0.00462 0.00462 -1.23053 D174 3.03906 0.00017 0.00040 0.00515 0.00556 3.04461 D175 -2.75235 -0.00007 -0.00194 -0.00480 -0.00674 -2.75909 D176 -0.64926 -0.00031 -0.00058 -0.00409 -0.00468 -0.65394 D177 1.46904 0.00001 -0.00120 -0.00420 -0.00540 1.46364 D178 -1.52210 -0.00023 -0.00161 0.00153 -0.00008 -1.52218 D179 2.70785 0.00021 -0.00092 0.00166 0.00074 2.70859 D180 0.64612 -0.00002 -0.00094 0.00111 0.00018 0.64630 D181 -2.74357 0.00109 -0.00526 -0.01048 -0.01574 -2.75931 D182 -0.63553 0.00026 -0.00418 -0.01121 -0.01539 -0.65091 D183 1.45449 0.00098 -0.00397 -0.01119 -0.01516 1.43934 D184 1.00927 -0.00055 -0.00095 0.00162 0.00066 1.00993 D185 -3.10472 0.00128 -0.00090 0.00200 0.00109 -3.10364 D186 -1.06347 0.00007 -0.00178 0.00206 0.00028 -1.06319 D187 0.92264 0.00063 0.00000 -0.00199 -0.00200 0.92064 D188 3.03767 0.00030 -0.00014 -0.00245 -0.00260 3.03507 D189 -1.21591 -0.00000 -0.00073 -0.00280 -0.00354 -1.21945 D190 -1.20427 0.00002 -0.00058 -0.00154 -0.00211 -1.20638 D191 0.91076 -0.00031 -0.00072 -0.00200 -0.00271 0.90805 D192 2.94037 -0.00061 -0.00132 -0.00235 -0.00365 2.93671 D193 3.02237 0.00076 0.00016 -0.00179 -0.00163 3.02074 D194 -1.14578 0.00043 0.00002 -0.00225 -0.00223 -1.14801 D195 0.88383 0.00012 -0.00058 -0.00260 -0.00317 0.88065 D196 -0.87965 -0.00029 -0.00070 0.00173 0.00106 -0.87860 D197 -3.07012 0.00054 -0.00013 0.00213 0.00202 -3.06810 D198 1.15512 0.00046 -0.00168 0.00156 -0.00010 1.15501 D199 -3.07536 -0.00096 0.00081 -0.00098 -0.00016 -3.07553 D200 1.01735 -0.00014 0.00138 -0.00058 0.00080 1.01815 D201 -1.04059 -0.00021 -0.00017 -0.00116 -0.00132 -1.04192 D202 1.19209 -0.00043 -0.00037 0.00036 -0.00001 1.19208 D203 -0.99838 0.00039 0.00020 0.00076 0.00096 -0.99742 D204 -3.05633 0.00032 -0.00135 0.00019 -0.00117 -3.05750 D205 -1.38354 -0.00005 -0.00081 0.01972 0.01892 -1.36462 D206 0.79847 0.00013 -0.00261 0.02194 0.01933 0.81780 D207 2.85167 -0.00017 -0.00141 0.02100 0.01958 2.87125 D208 -0.91964 -0.00028 -0.00089 -0.00214 -0.00303 -0.92267 D209 -3.10687 -0.00091 -0.00103 -0.00242 -0.00345 -3.11033 D210 1.11725 -0.00046 -0.00131 -0.00157 -0.00288 1.11437 D211 -2.98072 0.00034 -0.00081 -0.00285 -0.00366 -2.98438 D212 1.11523 -0.00029 -0.00095 -0.00313 -0.00409 1.11114 D213 -0.94383 0.00015 -0.00122 -0.00228 -0.00351 -0.94734 D214 1.20124 0.00017 -0.00074 -0.00277 -0.00351 1.19774 D215 -0.98599 -0.00046 -0.00088 -0.00304 -0.00393 -0.98992 D216 -3.04505 -0.00002 -0.00116 -0.00219 -0.00335 -3.04841 D217 1.24223 -0.00099 0.00072 0.00308 0.00381 1.24604 D218 -0.87315 -0.00040 0.00076 0.00283 0.00359 -0.86956 D219 -2.94521 -0.00056 0.00157 0.00293 0.00451 -2.94070 D220 -2.93498 -0.00030 0.00085 0.00315 0.00400 -2.93098 D221 1.23282 0.00028 0.00089 0.00290 0.00379 1.23661 D222 -0.83924 0.00012 0.00170 0.00300 0.00470 -0.83453 D223 -0.84238 -0.00030 0.00039 0.00406 0.00445 -0.83793 D224 -2.95776 0.00028 0.00043 0.00380 0.00423 -2.95353 D225 1.25337 0.00013 0.00124 0.00391 0.00515 1.25852 D226 1.00860 -0.00018 -0.00104 -0.00220 -0.00324 1.00536 D227 -3.10511 -0.00068 -0.00115 -0.00065 -0.00180 -3.10691 D228 -1.02814 -0.00017 -0.00026 -0.00245 -0.00270 -1.03085 D229 -3.10601 -0.00007 -0.00161 -0.00193 -0.00354 -3.10955 D230 -0.93654 -0.00057 -0.00173 -0.00038 -0.00210 -0.93864 D231 1.14043 -0.00006 -0.00083 -0.00218 -0.00301 1.13742 D232 -1.06929 -0.00005 -0.00117 -0.00275 -0.00392 -1.07321 D233 1.10018 -0.00054 -0.00128 -0.00120 -0.00248 1.09770 D234 -3.10603 -0.00003 -0.00039 -0.00299 -0.00338 -3.10941 D235 1.36901 0.00026 -0.00892 0.00423 -0.00469 1.36433 D236 -0.78632 0.00027 -0.00884 0.00435 -0.00449 -0.79081 D237 -2.86591 -0.00010 -0.00933 0.00405 -0.00528 -2.87118 D238 -0.99402 0.00058 -0.00231 0.00199 -0.00031 -0.99433 D239 1.10562 -0.00014 -0.00348 0.00274 -0.00073 1.10488 D240 -3.08128 0.00013 -0.00236 0.00150 -0.00085 -3.08213 D241 3.05194 -0.00057 0.00550 0.00818 0.01368 3.06562 D242 0.97629 0.00013 0.00589 0.00949 0.01538 0.99167 D243 -1.12586 0.00016 0.00597 0.00923 0.01521 -1.11066 D244 0.90276 -0.00024 0.00364 -0.00391 -0.00028 0.90249 D245 -1.26883 0.00023 0.00436 -0.00477 -0.00042 -1.26924 D246 2.93737 0.00001 0.00364 -0.00359 0.00004 2.93741 D247 3.09874 0.00036 0.00300 -0.00386 -0.00085 3.09789 D248 0.92716 0.00083 0.00373 -0.00472 -0.00099 0.92616 D249 -1.14983 0.00062 0.00301 -0.00355 -0.00054 -1.15037 D250 -1.15454 -0.00042 0.00492 -0.00373 0.00121 -1.15333 D251 2.95706 0.00004 0.00565 -0.00459 0.00107 2.95813 D252 0.88007 -0.00017 0.00493 -0.00341 0.00152 0.88159 D253 1.50837 -0.00142 0.00838 -0.00231 0.00604 1.51441 D254 -0.67337 -0.00102 0.00891 -0.00241 0.00651 -0.66686 D255 -2.69917 -0.00109 0.00829 -0.00214 0.00617 -2.69300 D256 1.94649 -0.00094 -0.00136 -0.01554 -0.01690 1.92959 D257 -0.19520 -0.00065 -0.00121 -0.01657 -0.01778 -0.21297 D258 -2.27491 -0.00119 -0.00177 -0.01572 -0.01749 -2.29239 D259 -2.94805 0.00018 -0.00269 0.00107 -0.00162 -2.94967 D260 -0.84734 -0.00076 -0.00346 0.00110 -0.00235 -0.84969 D261 1.25720 0.00040 -0.00280 0.00174 -0.00106 1.25614 D262 1.02994 0.00031 0.00294 0.00759 0.01055 1.04049 D263 -3.09080 0.00042 0.00213 0.00873 0.01084 -3.07996 D264 -1.01433 0.00045 0.00232 0.00835 0.01067 -1.00366 Item Value Threshold Converged? Maximum Force 0.004265 0.002500 NO RMS Force 0.000734 0.001667 YES Maximum Displacement 0.044403 0.010000 NO RMS Displacement 0.007612 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065637 0.678589 -1.638472 2 6 0 0.725676 -0.641284 -1.473027 3 8 0 -0.867632 0.757779 -0.453245 4 6 0 0.814830 1.942713 -1.789605 5 8 0 1.971889 -0.670568 -2.195139 6 6 0 0.016719 -1.870420 -2.057318 7 6 0 -1.890571 1.700461 -0.390114 8 6 0 2.086252 1.700029 -2.609443 9 8 0 0.041117 3.023496 -2.322764 10 6 0 2.806424 0.450999 -2.096645 11 8 0 -1.293501 -2.098924 -1.560909 12 8 0 -2.932545 1.025755 0.314130 13 6 0 -1.470305 3.008918 0.351199 14 8 0 2.937771 2.831442 -2.629222 15 8 0 3.206415 0.759047 -0.767161 16 6 0 -1.493653 -3.254551 -0.798182 17 6 0 -4.161723 1.735781 0.481487 18 6 0 -2.609356 3.509544 1.236142 19 8 0 -0.302773 2.783661 1.133889 20 6 0 4.005284 -0.212279 -0.074185 21 8 0 -1.240007 -3.092833 0.587654 22 6 0 -2.950022 -3.697540 -1.003379 23 6 0 -3.950376 3.260597 0.559457 24 6 0 -5.194615 1.325791 -0.565111 25 8 0 -2.392648 4.888941 1.491229 26 6 0 3.754273 0.015131 1.429308 27 6 0 5.494266 -0.034020 -0.408426 28 6 0 -2.085016 -2.153987 1.285486 29 6 0 -3.863963 -2.633959 -0.400407 30 8 0 -3.217059 -3.897979 -2.375422 31 8 0 -4.950998 3.886939 1.368260 32 8 0 -5.656196 0.021195 -0.233252 33 8 0 4.613304 -0.839847 2.207643 34 6 0 2.325601 -0.270969 1.867487 35 6 0 6.367540 -0.904061 0.513283 36 8 0 5.771475 -0.281366 -1.784012 37 6 0 -3.580609 -2.504890 1.095425 38 6 0 -1.713567 -2.234755 2.752456 39 8 0 -5.242433 -2.918749 -0.688962 40 6 0 5.987438 -0.689977 1.981676 41 8 0 1.950977 -1.568502 1.441236 42 8 0 7.750762 -0.692259 0.296502 43 8 0 -4.419877 -1.567433 1.741622 44 8 0 -0.422277 -1.643858 2.958873 45 8 0 6.478525 0.597465 2.329780 46 1 0 -0.722296 0.618371 -2.521473 47 1 0 0.922533 -0.794526 -0.410000 48 1 0 1.104473 2.252115 -0.783242 49 1 0 0.656114 -2.742012 -1.874344 50 1 0 -0.063199 -1.734336 -3.143782 51 1 0 -2.229204 1.968715 -1.404134 52 1 0 1.820499 1.507171 -3.658249 53 1 0 0.205166 3.070643 -3.277403 54 1 0 3.682885 0.217405 -2.704240 55 1 0 -1.268937 3.769592 -0.413224 56 1 0 3.365638 2.853583 -1.755978 57 1 0 -0.801817 -4.045998 -1.110836 58 1 0 -4.539599 1.422504 1.460891 59 1 0 -2.588062 2.932416 2.173852 60 1 0 -0.100965 3.639459 1.547501 61 1 0 3.668606 -1.220505 -0.339670 62 1 0 -3.080157 -4.639709 -0.441315 63 1 0 -3.939571 3.722551 -0.440853 64 1 0 -4.743578 1.352522 -1.567099 65 1 0 -6.035377 2.040586 -0.553145 66 1 0 -3.199558 5.202871 1.934127 67 1 0 3.978006 1.066629 1.659790 68 1 0 5.756021 1.017656 -0.249285 69 1 0 -1.907801 -1.139664 0.914904 70 1 0 -3.662479 -1.678528 -0.891430 71 1 0 -4.183286 -3.820591 -2.458999 72 1 0 -5.717069 4.095597 0.814189 73 1 0 -6.033071 -0.423428 -1.005992 74 1 0 2.290821 -0.183798 2.964723 75 1 0 1.666236 0.504018 1.451982 76 1 0 6.165230 -1.961965 0.290063 77 1 0 5.793483 -1.243076 -1.918897 78 1 0 -3.759512 -3.491459 1.562285 79 1 0 -1.709474 -3.289074 3.064129 80 1 0 -2.471882 -1.691683 3.329217 81 1 0 -5.529745 -3.618302 -0.077094 82 1 0 6.461805 -1.456093 2.608582 83 1 0 1.055649 -1.741809 1.801226 84 1 0 8.011813 0.057986 0.854318 85 1 0 -4.885457 -1.047657 1.056590 86 1 0 -0.134691 -1.862155 3.857758 87 1 0 6.298144 0.731600 3.274181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1017487 0.0473615 0.0412902 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6963.1289297517 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32746554 A.U. after 10 cycles Convg = 0.2357D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003829318 RMS 0.000676674 Step number 65 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 9.90D-02 DXMaxT set to 6.60D-01 Eigenvalues --- -113.86584 0.00144 0.00247 0.00284 0.00289 Eigenvalues --- 0.00330 0.00394 0.00463 0.00484 0.00526 Eigenvalues --- 0.00606 0.00673 0.00695 0.00746 0.00818 Eigenvalues --- 0.00982 0.01020 0.01095 0.01175 0.01255 Eigenvalues --- 0.01310 0.01320 0.01332 0.01353 0.01360 Eigenvalues --- 0.01401 0.01482 0.01542 0.01717 0.01796 Eigenvalues --- 0.01996 0.02335 0.02514 0.02641 0.02842 Eigenvalues --- 0.02944 0.03007 0.03074 0.03179 0.03315 Eigenvalues --- 0.03415 0.03639 0.04095 0.04125 0.04261 Eigenvalues --- 0.04339 0.04472 0.04501 0.04590 0.04608 Eigenvalues --- 0.04655 0.04697 0.04756 0.04846 0.04854 Eigenvalues --- 0.04903 0.04946 0.05008 0.05028 0.05106 Eigenvalues --- 0.05196 0.05240 0.05269 0.05320 0.05430 Eigenvalues --- 0.05536 0.05614 0.05693 0.05793 0.05875 Eigenvalues --- 0.05913 0.05965 0.06006 0.06057 0.06125 Eigenvalues --- 0.06196 0.06267 0.06405 0.06462 0.06528 Eigenvalues --- 0.06587 0.06689 0.06752 0.06864 0.06905 Eigenvalues --- 0.06978 0.07022 0.07112 0.07139 0.07278 Eigenvalues --- 0.07332 0.07405 0.07576 0.07723 0.08062 Eigenvalues --- 0.08139 0.08368 0.08677 0.09002 0.09088 Eigenvalues --- 0.09412 0.09760 0.10400 0.10458 0.10809 Eigenvalues --- 0.10981 0.11189 0.11242 0.11327 0.11701 Eigenvalues --- 0.11809 0.12025 0.12683 0.13221 0.13731 Eigenvalues --- 0.13852 0.13947 0.14181 0.14781 0.15290 Eigenvalues --- 0.15610 0.15831 0.15985 0.16001 0.16014 Eigenvalues --- 0.16035 0.16047 0.16085 0.16133 0.16208 Eigenvalues --- 0.16352 0.16468 0.16548 0.16812 0.16898 Eigenvalues --- 0.17074 0.17186 0.17284 0.17718 0.17887 Eigenvalues --- 0.18258 0.18506 0.18892 0.19069 0.19356 Eigenvalues --- 0.19741 0.19893 0.19973 0.20155 0.20429 Eigenvalues --- 0.21072 0.21407 0.21825 0.22369 0.22464 Eigenvalues --- 0.23250 0.23956 0.24563 0.25237 0.25583 Eigenvalues --- 0.26067 0.26304 0.26578 0.26801 0.26884 Eigenvalues --- 0.26984 0.27084 0.27117 0.27400 0.27653 Eigenvalues --- 0.27664 0.27815 0.28029 0.28496 0.28891 Eigenvalues --- 0.29374 0.30755 0.31817 0.32280 0.33906 Eigenvalues --- 0.34162 0.34204 0.34218 0.34262 0.34286 Eigenvalues --- 0.34296 0.34317 0.34322 0.34372 0.34374 Eigenvalues --- 0.34397 0.34414 0.34430 0.34466 0.34479 Eigenvalues --- 0.34512 0.34523 0.34571 0.34601 0.34627 Eigenvalues --- 0.34659 0.34670 0.34759 0.34790 0.34805 Eigenvalues --- 0.34936 0.35441 0.36105 0.36794 0.37535 Eigenvalues --- 0.37770 0.37989 0.38072 0.38490 0.38875 Eigenvalues --- 0.39089 0.39102 0.39377 0.40096 0.40656 Eigenvalues --- 0.41081 0.41187 0.41293 0.41414 0.41463 Eigenvalues --- 0.41692 0.41797 0.42108 0.42171 0.42494 Eigenvalues --- 0.42619 0.42922 0.44312 0.47553 0.49975 Eigenvalues --- 0.50407 0.51054 0.51127 0.51176 0.51230 Eigenvalues --- 0.51341 0.51368 0.51379 0.51416 0.51473 Eigenvalues --- 0.51558 0.51734 0.51965 0.53613 0.55991 Eigenvalues --- 0.69539 0.90473 2.49341 7.27991 15.66004 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 113.865844 Eigenvector: 1 R1 -0.03223 R2 0.03335 R3 -0.01291 R4 -0.01685 R5 -0.00328 R6 -0.03432 R7 -0.01400 R8 0.01357 R9 0.02683 R10 0.01178 R11 -0.01820 R12 -0.06493 R13 0.01815 R14 -0.00647 R15 -0.00380 R16 -0.03636 R17 -0.00731 R18 0.01544 R19 0.06755 R20 0.02952 R21 -0.00988 R22 -0.00290 R23 -0.03171 R24 0.02053 R25 -0.10112 R26 -0.03584 R27 -0.04058 R28 0.00977 R29 -0.01289 R30 0.00304 R31 -0.02427 R32 0.07738 R33 -0.01314 R34 0.01052 R35 0.01797 R36 0.01872 R37 -0.01746 R38 -0.04052 R39 -0.00511 R40 0.01156 R41 0.00450 R42 -0.03587 R43 -0.07381 R44 -0.00764 R45 0.04096 R46 -0.03286 R47 -0.00345 R48 0.00658 R49 0.00673 R50 0.01266 R51 -0.01684 R52 -0.00403 R53 0.02530 R54 0.00074 R55 0.01885 R56 0.01487 R57 -0.00215 R58 -0.01513 R59 0.02266 R60 -0.00698 R61 -0.02313 R62 0.02268 R63 0.01664 R64 -0.02770 R65 -0.04450 R66 0.01203 R67 -0.00493 R68 0.00291 R69 -0.01585 R70 0.01885 R71 0.06007 R72 -0.01192 R73 0.00555 R74 -0.03293 R75 0.15186 R76 0.03707 R77 0.00763 R78 0.06318 R79 -0.01690 R80 0.07869 R81 -0.01272 R82 -0.00636 R83 0.04101 R84 -0.02493 R85 0.01620 R86 0.02843 R87 -0.11025 R88 -0.00490 R89 0.00696 R90 0.01390 A1 -0.11099 A2 -0.00181 A3 0.01157 A4 0.09126 A5 -0.01191 A6 0.01919 A7 0.04005 A8 0.02055 A9 -0.01939 A10 0.03353 A11 -0.00861 A12 -0.06771 A13 0.23846 A14 0.00381 A15 0.01790 A16 -0.02013 A17 0.01541 A18 -0.02216 A19 0.00246 A20 -0.04614 A21 -0.09000 A22 -0.03473 A23 0.10182 A24 0.04051 A25 -0.00494 A26 -0.00628 A27 -0.07805 A28 0.02607 A29 0.02316 A30 0.01694 A31 -0.01116 A32 0.01961 A33 -0.02355 A34 -0.00149 A35 0.02746 A36 0.02669 A37 -0.00872 A38 -0.01971 A39 0.00462 A40 0.04254 A41 -0.16809 A42 0.00544 A43 0.13115 A44 -0.01307 A45 -0.00140 A46 0.12424 A47 0.01404 A48 -0.00486 A49 0.01333 A50 -0.00482 A51 -0.04114 A52 0.03215 A53 0.00689 A54 0.02458 A55 -0.22751 A56 -0.04400 A57 0.00742 A58 0.03518 A59 -0.00621 A60 0.00999 A61 -0.00235 A62 -0.01736 A63 0.13991 A64 -0.05296 A65 -0.14147 A66 0.05312 A67 0.02327 A68 0.00901 A69 0.00416 A70 -0.01109 A71 -0.00409 A72 -0.00487 A73 0.00670 A74 0.00358 A75 0.07176 A76 -0.07139 A77 -0.00371 A78 0.03160 A79 -0.04593 A80 0.01921 A81 -0.00034 A82 -0.01870 A83 0.01495 A84 -0.00037 A85 -0.00504 A86 0.00039 A87 0.00830 A88 0.02138 A89 0.01499 A90 -0.02046 A91 -0.02873 A92 0.00679 A93 0.00578 A94 0.14120 A95 -0.00731 A96 -0.06214 A97 -0.06103 A98 -0.01581 A99 0.00283 A100 -0.01874 A101 -0.01746 A102 -0.08088 A103 0.02979 A104 0.06178 A105 -0.00678 A106 0.01518 A107 -0.00288 A108 -0.05388 A109 0.01407 A110 0.04394 A111 -0.01045 A112 0.01014 A113 -0.02782 A114 0.05949 A115 -0.01559 A116 -0.03322 A117 0.01788 A118 -0.00068 A119 0.04757 A120 0.01360 A121 -0.01199 A122 -0.06785 A123 -0.01888 A124 0.03699 A125 0.00600 A126 -0.01280 A127 -0.15923 A128 -0.01406 A129 -0.01278 A130 0.04389 A131 -0.01341 A132 -0.00366 A133 -0.00845 A134 -0.00351 A135 0.02730 A136 -0.09149 A137 0.00438 A138 0.07721 A139 -0.05891 A140 0.04161 A141 0.01845 A142 0.01139 A143 0.04471 A144 -0.00247 A145 -0.06705 A146 0.00587 A147 0.00886 A148 0.09281 A149 -0.00054 A150 -0.01227 A151 -0.02135 A152 -0.06126 A153 0.00289 A154 -0.07511 A155 -0.03218 A156 0.01278 A157 0.01456 A158 0.04190 A159 -0.01148 A160 -0.02855 A161 0.00064 A162 0.23931 A163 -0.03057 A164 -0.05241 A165 -0.04662 D1 -0.05668 D2 -0.14283 D3 -0.05511 D4 -0.02086 D5 -0.10701 D6 -0.01930 D7 0.01182 D8 -0.07433 D9 0.01339 D10 0.01842 D11 0.03904 D12 -0.03261 D13 -0.01224 D14 0.02544 D15 0.02641 D16 -0.09103 D17 -0.05336 D18 -0.05238 D19 -0.04041 D20 -0.00273 D21 -0.00176 D22 0.01468 D23 0.08224 D24 0.01875 D25 0.06005 D26 0.09666 D27 0.06951 D28 -0.02102 D29 0.01559 D30 -0.01156 D31 -0.00151 D32 0.03509 D33 0.00795 D34 -0.09441 D35 -0.10966 D36 -0.04928 D37 0.05122 D38 0.03533 D39 0.04298 D40 0.01178 D41 -0.00410 D42 0.00354 D43 0.01347 D44 -0.00241 D45 0.00523 D46 -0.02127 D47 0.00918 D48 -0.00774 D49 0.00140 D50 0.08749 D51 -0.00930 D52 0.19329 D53 0.11268 D54 0.12444 D55 -0.01989 D56 -0.01285 D57 -0.04101 D58 0.08735 D59 0.04112 D60 0.05423 D61 0.01687 D62 -0.02935 D63 -0.01624 D64 0.02629 D65 -0.01994 D66 -0.00683 D67 -0.01174 D68 0.08473 D69 0.01376 D70 -0.01188 D71 0.08459 D72 0.01362 D73 -0.02661 D74 0.06986 D75 -0.00111 D76 0.00254 D77 0.01432 D78 0.02263 D79 -0.05013 D80 -0.00697 D81 0.05325 D82 0.00866 D83 -0.02255 D84 -0.00001 D85 -0.00547 D86 -0.09566 D87 -0.02922 D88 0.00145 D89 -0.00178 D90 -0.00588 D91 0.01559 D92 0.01236 D93 0.00827 D94 0.01186 D95 0.00864 D96 0.00454 D97 0.00774 D98 -0.01714 D99 0.00119 D100 0.09343 D101 0.05140 D102 0.07693 D103 -0.04070 D104 -0.01579 D105 -0.01544 D106 0.03597 D107 0.02691 D108 0.04523 D109 -0.01739 D110 -0.02646 D111 -0.00814 D112 -0.01023 D113 -0.01929 D114 -0.00097 D115 0.02185 D116 0.03531 D117 0.03173 D118 -0.03655 D119 -0.02309 D120 -0.02667 D121 -0.01930 D122 -0.00585 D123 -0.00943 D124 -0.00817 D125 -0.01755 D126 0.02083 D127 -0.03108 D128 -0.04047 D129 -0.00209 D130 -0.03262 D131 -0.04201 D132 -0.00363 D133 -0.01854 D134 -0.00503 D135 -0.01062 D136 -0.00985 D137 0.00366 D138 -0.00193 D139 -0.00738 D140 0.00613 D141 0.00054 D142 0.00512 D143 -0.00635 D144 -0.00201 D145 0.02226 D146 0.01036 D147 0.02185 D148 -0.00250 D149 -0.01440 D150 -0.00291 D151 0.01135 D152 -0.00055 D153 0.01094 D154 0.03517 D155 0.05010 D156 0.04095 D157 -0.02894 D158 -0.01401 D159 -0.02316 D160 -0.00481 D161 0.01012 D162 0.00097 D163 0.00141 D164 -0.01802 D165 0.00760 D166 0.00460 D167 0.04771 D168 0.00258 D169 0.00172 D170 0.04483 D171 -0.00030 D172 -0.00570 D173 0.03741 D174 -0.00772 D175 0.01297 D176 -0.00389 D177 -0.00107 D178 0.01003 D179 -0.00671 D180 -0.00155 D181 -0.07491 D182 -0.02907 D183 -0.07560 D184 0.02571 D185 -0.04454 D186 0.00393 D187 -0.02979 D188 -0.01511 D189 -0.00275 D190 -0.00027 D191 0.01441 D192 0.02677 D193 -0.03298 D194 -0.01830 D195 -0.00593 D196 0.02082 D197 -0.03287 D198 -0.03241 D199 0.06069 D200 0.00700 D201 0.00746 D202 0.02987 D203 -0.02382 D204 -0.02335 D205 0.01169 D206 0.00043 D207 0.01650 D208 0.01436 D209 0.06093 D210 0.02600 D211 -0.02103 D212 0.02553 D213 -0.00940 D214 -0.01102 D215 0.03555 D216 0.00062 D217 0.04135 D218 0.01030 D219 0.01419 D220 0.02484 D221 -0.00621 D222 -0.00232 D223 0.02573 D224 -0.00532 D225 -0.00143 D226 0.00955 D227 0.02897 D228 0.00326 D229 0.01446 D230 0.03387 D231 0.00817 D232 0.00698 D233 0.02640 D234 0.00069 D235 -0.01262 D236 -0.03534 D237 0.00108 D238 -0.02979 D239 0.01069 D240 -0.00761 D241 0.03509 D242 -0.00886 D243 0.00402 D244 0.00795 D245 -0.01705 D246 -0.00114 D247 -0.03325 D248 -0.05825 D249 -0.04235 D250 0.02254 D251 -0.00246 D252 0.01345 D253 0.08467 D254 0.05896 D255 0.06387 D256 0.02779 D257 0.02860 D258 0.05574 D259 -0.01201 D260 0.03351 D261 -0.01659 D262 -0.01303 D263 -0.01561 D264 -0.02025 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.54364 -0.07940 -0.26067 -0.40059 0.05684 DIIS coeff's: 0.10814 -0.00804 0.20447 -0.04226 -0.09040 DIIS coeff's: -0.03172 Cosine: 0.898 > 0.000 Length: 1.046 GDIIS step was calculated using 11 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01752829 RMS(Int)= 0.00019199 Iteration 2 RMS(Cart)= 0.00022779 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92487 0.00023 -0.00013 0.00058 0.00045 2.92532 R2 2.70847 -0.00039 -0.00078 -0.00007 -0.00085 2.70762 R3 2.92516 0.00017 -0.00075 -0.00040 -0.00115 2.92400 R4 2.08258 0.00021 0.00011 -0.00022 -0.00012 2.08246 R5 2.72235 -0.00069 0.00048 -0.00038 0.00009 2.72245 R6 2.89985 -0.00007 -0.00011 -0.00023 -0.00034 2.89951 R7 2.06341 0.00017 -0.00018 0.00019 0.00001 2.06342 R8 2.63143 0.00039 -0.00131 0.00060 -0.00072 2.63072 R9 2.89538 -0.00057 -0.00033 -0.00042 -0.00075 2.89463 R10 2.70632 -0.00005 0.00047 0.00031 0.00078 2.70710 R11 2.06352 0.00034 0.00022 0.00026 0.00048 2.06400 R12 2.64836 0.00075 0.00023 0.00003 0.00025 2.64861 R13 2.68269 -0.00102 -0.00018 -0.00031 -0.00049 2.68220 R14 2.07180 0.00014 0.00012 -0.00004 0.00008 2.07187 R15 2.07466 0.00005 -0.00029 0.00024 -0.00005 2.07461 R16 2.69702 0.00071 0.00031 0.00041 0.00071 2.69773 R17 2.95077 -0.00005 0.00031 -0.00031 -0.00000 2.95077 R18 2.08288 -0.00025 -0.00013 0.00011 -0.00002 2.08286 R19 2.89177 -0.00091 0.00014 -0.00032 -0.00017 2.89159 R20 2.67620 -0.00030 -0.00019 0.00026 0.00006 2.67626 R21 2.07682 0.00016 -0.00024 -0.00013 -0.00037 2.07645 R22 1.83262 0.00003 -0.00012 -0.00021 -0.00034 1.83228 R23 2.68741 0.00061 -0.00019 0.00010 -0.00009 2.68732 R24 2.06311 -0.00030 -0.00014 -0.00008 -0.00023 2.06288 R25 2.64379 0.00134 0.00098 0.00099 0.00197 2.64576 R26 2.70107 0.00056 -0.00085 -0.00005 -0.00090 2.70017 R27 2.88528 0.00077 0.00001 0.00018 0.00019 2.88547 R28 2.69011 -0.00005 0.00011 -0.00020 -0.00009 2.69002 R29 2.07312 0.00010 -0.00045 0.00004 -0.00041 2.07271 R30 1.83811 0.00002 -0.00001 0.00008 0.00007 1.83818 R31 2.71350 0.00041 0.00005 0.00007 0.00012 2.71363 R32 2.67984 -0.00179 -0.00077 -0.00064 -0.00142 2.67841 R33 2.90265 0.00014 -0.00092 0.00053 -0.00038 2.90227 R34 2.07249 -0.00014 0.00002 -0.00016 -0.00014 2.07235 R35 2.91276 -0.00020 -0.00004 0.00038 0.00035 2.91311 R36 2.88474 -0.00011 -0.00045 0.00000 -0.00045 2.88430 R37 2.07023 0.00019 0.00013 -0.00002 0.00011 2.07034 R38 2.87724 0.00073 0.00026 0.00035 0.00060 2.87784 R39 2.68233 0.00004 0.00013 -0.00008 0.00005 2.68238 R40 2.08113 -0.00013 0.00003 -0.00001 0.00003 2.08116 R41 1.83624 -0.00007 0.00005 0.00003 0.00008 1.83632 R42 2.91239 0.00082 0.00015 0.00011 0.00026 2.91265 R43 2.90340 0.00103 0.00000 0.00089 0.00089 2.90428 R44 2.07040 0.00011 0.00038 -0.00012 0.00026 2.07066 R45 2.72700 -0.00109 -0.00073 -0.00023 -0.00096 2.72604 R46 2.88458 0.00074 -0.00002 0.00013 0.00011 2.88469 R47 2.66846 0.00014 0.00013 0.00010 0.00023 2.66869 R48 2.08773 -0.00007 0.00040 -0.00004 0.00036 2.08809 R49 2.70417 -0.00006 -0.00003 -0.00012 -0.00014 2.70402 R50 2.08225 -0.00022 -0.00001 -0.00013 -0.00014 2.08211 R51 2.68923 0.00067 0.00095 0.00032 0.00128 2.69051 R52 2.07709 -0.00000 -0.00018 0.00001 -0.00018 2.07691 R53 2.08552 -0.00045 -0.00001 -0.00018 -0.00019 2.08533 R54 1.83782 0.00002 -0.00003 0.00005 0.00002 1.83784 R55 2.72195 -0.00018 -0.00083 -0.00021 -0.00103 2.72092 R56 2.87522 0.00036 0.00072 0.00044 0.00116 2.87637 R57 2.07769 0.00002 0.00004 -0.00012 -0.00008 2.07761 R58 2.90866 0.00016 -0.00027 0.00069 0.00041 2.90907 R59 2.69262 -0.00034 -0.00086 -0.00019 -0.00105 2.69157 R60 2.06998 0.00014 -0.00034 0.00015 -0.00019 2.06978 R61 2.92515 0.00040 0.00058 0.00046 0.00103 2.92618 R62 2.86373 -0.00045 0.00005 0.00031 0.00037 2.86410 R63 2.06801 -0.00011 -0.00023 0.00014 -0.00009 2.06792 R64 2.88730 0.00094 -0.00012 0.00056 0.00044 2.88775 R65 2.71526 0.00066 -0.00035 -0.00026 -0.00061 2.71465 R66 2.06538 -0.00016 0.00036 -0.00009 0.00027 2.06566 R67 1.83855 0.00009 0.00025 0.00001 0.00027 1.83881 R68 1.82962 0.00000 -0.00002 0.00009 0.00007 1.82969 R69 1.82909 0.00047 -0.00041 0.00038 -0.00004 1.82905 R70 2.64681 -0.00061 -0.00024 -0.00038 -0.00061 2.64620 R71 2.67623 -0.00030 -0.00077 -0.00004 -0.00081 2.67542 R72 2.08105 0.00015 0.00023 0.00023 0.00046 2.08151 R73 2.07699 -0.00014 -0.00017 0.00003 -0.00014 2.07685 R74 2.89473 0.00066 -0.00008 0.00019 0.00011 2.89484 R75 2.67592 -0.00228 0.00031 -0.00024 0.00007 2.67599 R76 2.07863 -0.00050 0.00006 -0.00010 -0.00005 2.07858 R77 1.83563 -0.00006 0.00019 0.00028 0.00048 1.83610 R78 2.67299 -0.00092 0.00022 -0.00041 -0.00019 2.67280 R79 2.09008 0.00011 0.00019 -0.00039 -0.00019 2.08988 R80 2.71174 -0.00071 -0.00114 -0.00012 -0.00127 2.71047 R81 2.07762 0.00014 0.00022 0.00001 0.00024 2.07786 R82 2.07235 0.00006 0.00021 -0.00019 0.00003 2.07238 R83 1.83829 -0.00051 0.00008 0.00000 0.00009 1.83838 R84 2.68570 0.00089 0.00014 0.00076 0.00090 2.68661 R85 2.07437 -0.00028 0.00011 -0.00037 -0.00026 2.07412 R86 1.85274 -0.00025 -0.00051 0.00026 -0.00024 1.85250 R87 1.83427 0.00141 0.00024 0.00017 0.00041 1.83469 R88 1.84788 0.00022 -0.00009 -0.00001 -0.00010 1.84778 R89 1.83055 0.00003 0.00015 0.00001 0.00015 1.83071 R90 1.83452 -0.00021 -0.00007 -0.00007 -0.00014 1.83438 A1 1.81811 0.00129 -0.00019 -0.00009 -0.00026 1.81785 A2 1.99988 -0.00006 -0.00126 -0.00028 -0.00156 1.99832 A3 1.92163 -0.00031 -0.00027 0.00051 0.00024 1.92187 A4 1.93253 -0.00084 -0.00059 0.00071 0.00011 1.93265 A5 1.90941 -0.00003 0.00129 -0.00038 0.00091 1.91032 A6 1.88107 -0.00003 0.00108 -0.00046 0.00063 1.88170 A7 1.98889 -0.00023 -0.00115 0.00078 -0.00038 1.98851 A8 1.98902 -0.00151 -0.00011 -0.00100 -0.00110 1.98792 A9 1.89222 0.00069 0.00019 -0.00072 -0.00054 1.89168 A10 1.76452 0.00037 0.00083 0.00128 0.00212 1.76665 A11 1.90624 -0.00028 0.00017 -0.00015 0.00003 1.90626 A12 1.91938 0.00099 0.00011 -0.00007 0.00003 1.91942 A13 2.07825 -0.00310 0.00063 -0.00039 0.00024 2.07849 A14 1.97675 -0.00002 -0.00011 -0.00170 -0.00182 1.97493 A15 1.92341 -0.00008 -0.00007 -0.00074 -0.00082 1.92259 A16 1.86741 0.00009 -0.00030 -0.00039 -0.00068 1.86674 A17 1.94835 -0.00023 -0.00075 0.00035 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D125 -0.85587 0.00031 -0.00519 -0.00103 -0.00623 -0.86210 D126 -2.92125 -0.00030 -0.00610 -0.00195 -0.00805 -2.92931 D127 -2.78172 0.00041 -0.00687 -0.00226 -0.00912 -2.79084 D128 1.37497 0.00062 -0.00635 -0.00073 -0.00708 1.36789 D129 -0.69042 0.00000 -0.00726 -0.00164 -0.00890 -0.69931 D130 -0.73180 0.00045 -0.00720 -0.00245 -0.00965 -0.74145 D131 -2.85830 0.00066 -0.00668 -0.00093 -0.00760 -2.86590 D132 1.35950 0.00004 -0.00759 -0.00184 -0.00942 1.35008 D133 1.15995 0.00025 0.00061 -0.00038 0.00025 1.16020 D134 -3.02903 0.00002 0.00082 -0.00063 0.00020 -3.02883 D135 -0.95972 0.00015 0.00099 -0.00020 0.00080 -0.95893 D136 -3.02519 0.00019 -0.00021 0.00038 0.00018 -3.02501 D137 -0.93098 -0.00004 -0.00000 0.00013 0.00013 -0.93085 D138 1.13832 0.00009 0.00017 0.00056 0.00073 1.13905 D139 -0.89392 0.00011 0.00055 -0.00040 0.00016 -0.89376 D140 1.20029 -0.00012 0.00076 -0.00065 0.00011 1.20040 D141 -3.01359 0.00000 0.00093 -0.00022 0.00071 -3.01288 D142 2.99113 -0.00004 0.00186 0.00097 0.00284 2.99396 D143 0.87038 0.00006 0.00225 0.00045 0.00269 0.87308 D144 -1.23426 0.00009 0.00129 0.00165 0.00294 -1.23131 D145 -3.05011 -0.00017 0.00111 0.00124 0.00235 -3.04776 D146 1.13524 -0.00010 0.00139 0.00079 0.00218 1.13741 D147 -0.96372 -0.00030 0.00187 0.00025 0.00212 -0.96160 D148 -0.94850 0.00019 0.00131 0.00147 0.00279 -0.94571 D149 -3.04634 0.00026 0.00159 0.00103 0.00262 -3.04372 D150 1.13789 0.00006 0.00207 0.00049 0.00256 1.14045 D151 1.17572 -0.00002 0.00057 0.00218 0.00275 1.17847 D152 -0.92212 0.00005 0.00085 0.00174 0.00258 -0.91954 D153 -3.02108 -0.00015 0.00133 0.00120 0.00253 -3.01855 D154 2.96894 -0.00046 -0.00282 -0.00226 -0.00508 2.96386 D155 -1.12264 -0.00074 -0.00407 -0.00121 -0.00528 -1.12792 D156 0.89268 -0.00056 -0.00321 -0.00298 -0.00620 0.88649 D157 0.91542 0.00042 -0.00229 -0.00276 -0.00505 0.91037 D158 3.10702 0.00014 -0.00354 -0.00171 -0.00525 3.10177 D159 -1.16084 0.00031 -0.00267 -0.00349 -0.00616 -1.16700 D160 -1.19011 0.00011 -0.00217 -0.00255 -0.00471 -1.19482 D161 1.00149 -0.00017 -0.00341 -0.00150 -0.00491 0.99658 D162 3.01681 0.00000 -0.00255 -0.00328 -0.00582 3.01099 D163 0.96417 -0.00004 0.00573 0.00337 0.00908 0.97325 D164 3.05988 0.00091 0.00727 0.00438 0.01164 3.07151 D165 -1.14411 -0.00003 0.00632 0.00330 0.00961 -1.13450 D166 -1.06177 0.00015 0.00347 0.00274 0.00620 -1.05557 D167 3.03171 -0.00072 0.00375 0.00131 0.00506 3.03677 D168 1.02367 0.00007 0.00408 0.00318 0.00726 1.03093 D169 3.09408 0.00013 0.00333 0.00181 0.00514 3.09922 D170 0.90437 -0.00075 0.00361 0.00039 0.00400 0.90837 D171 -1.10367 0.00005 0.00394 0.00225 0.00619 -1.09747 D172 0.95917 0.00021 0.00263 0.00300 0.00562 0.96479 D173 -1.23053 -0.00067 0.00291 0.00157 0.00448 -1.22605 D174 3.04461 0.00013 0.00324 0.00344 0.00667 3.05129 D175 -2.75909 -0.00009 -0.00493 -0.00146 -0.00638 -2.76547 D176 -0.65394 -0.00018 -0.00406 -0.00029 -0.00435 -0.65829 D177 1.46364 -0.00004 -0.00401 -0.00127 -0.00528 1.45836 D178 -1.52218 -0.00014 0.00183 0.00008 0.00191 -1.52027 D179 2.70859 0.00009 0.00207 0.00021 0.00227 2.71086 D180 0.64630 -0.00001 0.00207 -0.00016 0.00191 0.64821 D181 -2.75931 0.00112 -0.01494 -0.01330 -0.02823 -2.78754 D182 -0.65091 0.00029 -0.01442 -0.01534 -0.02976 -0.68067 D183 1.43934 0.00095 -0.01419 -0.01425 -0.02844 1.41090 D184 1.00993 -0.00049 -0.00056 0.00149 0.00092 1.01084 D185 -3.10364 0.00108 -0.00074 0.00309 0.00234 -3.10130 D186 -1.06319 0.00008 -0.00132 0.00241 0.00108 -1.06210 D187 0.92064 0.00058 -0.00114 0.00099 -0.00015 0.92049 D188 3.03507 0.00030 -0.00150 0.00042 -0.00109 3.03398 D189 -1.21945 0.00005 -0.00250 0.00074 -0.00177 -1.22122 D190 -1.20638 0.00002 -0.00143 0.00023 -0.00119 -1.20757 D191 0.90805 -0.00026 -0.00179 -0.00034 -0.00213 0.90592 D192 2.93671 -0.00052 -0.00279 -0.00002 -0.00280 2.93391 D193 3.02074 0.00066 -0.00128 0.00127 -0.00001 3.02073 D194 -1.14801 0.00038 -0.00164 0.00069 -0.00095 -1.14896 D195 0.88065 0.00013 -0.00264 0.00101 -0.00163 0.87903 D196 -0.87860 -0.00029 0.00176 0.00198 0.00375 -0.87484 D197 -3.06810 0.00043 0.00179 0.00263 0.00444 -3.06366 D198 1.15501 0.00048 0.00103 0.00267 0.00372 1.15873 D199 -3.07553 -0.00084 0.00191 0.00020 0.00211 -3.07341 D200 1.01815 -0.00013 0.00194 0.00085 0.00280 1.02095 D201 -1.04192 -0.00007 0.00118 0.00089 0.00208 -1.03984 D202 1.19208 -0.00036 0.00130 0.00291 0.00419 1.19628 D203 -0.99742 0.00036 0.00133 0.00356 0.00488 -0.99255 D204 -3.05750 0.00041 0.00057 0.00360 0.00416 -3.05334 D205 -1.36462 -0.00007 0.02713 0.02067 0.04780 -1.31682 D206 0.81780 0.00009 0.02667 0.02259 0.04925 0.86705 D207 2.87125 -0.00020 0.02726 0.02111 0.04836 2.91961 D208 -0.92267 -0.00020 -0.00106 -0.00170 -0.00275 -0.92542 D209 -3.11033 -0.00108 -0.00146 -0.00291 -0.00438 -3.11470 D210 1.11437 -0.00044 -0.00104 -0.00140 -0.00245 1.11193 D211 -2.98438 0.00042 -0.00197 -0.00179 -0.00375 -2.98813 D212 1.11114 -0.00046 -0.00237 -0.00300 -0.00537 1.10577 D213 -0.94734 0.00018 -0.00194 -0.00150 -0.00344 -0.95078 D214 1.19774 0.00026 -0.00186 -0.00164 -0.00349 1.19424 D215 -0.98992 -0.00062 -0.00226 -0.00285 -0.00512 -0.99504 D216 -3.04841 0.00001 -0.00183 -0.00135 -0.00319 -3.05159 D217 1.24604 -0.00083 -0.00283 -0.00042 -0.00325 1.24279 D218 -0.86956 -0.00028 -0.00248 -0.00032 -0.00279 -0.87235 D219 -2.94070 -0.00044 -0.00177 -0.00074 -0.00251 -2.94320 D220 -2.93098 -0.00040 -0.00247 -0.00048 -0.00295 -2.93393 D221 1.23661 0.00016 -0.00212 -0.00037 -0.00249 1.23412 D222 -0.83453 -0.00000 -0.00141 -0.00080 -0.00221 -0.83674 D223 -0.83793 -0.00032 -0.00213 0.00001 -0.00212 -0.84005 D224 -2.95353 0.00024 -0.00177 0.00011 -0.00166 -2.95519 D225 1.25852 0.00007 -0.00106 -0.00031 -0.00138 1.25714 D226 1.00536 -0.00005 -0.00423 -0.00151 -0.00574 0.99962 D227 -3.10691 -0.00050 -0.00258 -0.00064 -0.00323 -3.11014 D228 -1.03085 -0.00005 -0.00346 -0.00191 -0.00538 -1.03623 D229 -3.10955 -0.00008 -0.00422 -0.00097 -0.00519 -3.11474 D230 -0.93864 -0.00053 -0.00257 -0.00010 -0.00267 -0.94132 D231 1.13742 -0.00008 -0.00345 -0.00138 -0.00483 1.13259 D232 -1.07321 -0.00000 -0.00405 -0.00190 -0.00595 -1.07915 D233 1.09770 -0.00045 -0.00240 -0.00102 -0.00343 1.09427 D234 -3.10941 0.00000 -0.00328 -0.00230 -0.00559 -3.11500 D235 1.36433 0.00024 -0.00232 -0.00772 -0.01004 1.35429 D236 -0.79081 0.00038 -0.00246 -0.00865 -0.01110 -0.80191 D237 -2.87118 -0.00005 -0.00303 -0.00861 -0.01164 -2.88283 D238 -0.99433 0.00050 0.00018 -0.00216 -0.00198 -0.99631 D239 1.10488 -0.00009 -0.00154 -0.00220 -0.00374 1.10114 D240 -3.08213 0.00014 -0.00068 -0.00232 -0.00300 -3.08513 D241 3.06562 -0.00055 0.01161 0.00256 0.01417 3.07978 D242 0.99167 0.00009 0.01272 0.00384 0.01656 1.00823 D243 -1.11066 0.00010 0.01308 0.00314 0.01622 -1.09443 D244 0.90249 -0.00020 -0.00050 0.00007 -0.00043 0.90205 D245 -1.26924 0.00027 0.00079 0.00020 0.00099 -1.26826 D246 2.93741 0.00001 0.00045 0.00022 0.00066 2.93807 D247 3.09789 0.00042 -0.00020 0.00046 0.00026 3.09815 D248 0.92616 0.00089 0.00108 0.00060 0.00168 0.92784 D249 -1.15037 0.00063 0.00074 0.00061 0.00136 -1.14901 D250 -1.15333 -0.00047 0.00056 -0.00075 -0.00018 -1.15351 D251 2.95813 -0.00000 0.00185 -0.00061 0.00124 2.95937 D252 0.88159 -0.00026 0.00151 -0.00060 0.00092 0.88251 D253 1.51441 -0.00142 -0.00606 -0.00590 -0.01198 1.50243 D254 -0.66686 -0.00109 -0.00671 -0.00567 -0.01239 -0.67925 D255 -2.69300 -0.00110 -0.00657 -0.00515 -0.01170 -2.70471 D256 1.92959 -0.00073 -0.01145 -0.00938 -0.02083 1.90876 D257 -0.21297 -0.00058 -0.01273 -0.01023 -0.02295 -0.23592 D258 -2.29239 -0.00108 -0.01222 -0.00984 -0.02207 -2.31446 D259 -2.94967 0.00015 0.00183 -0.00118 0.00065 -2.94902 D260 -0.84969 -0.00065 0.00059 -0.00080 -0.00021 -0.84991 D261 1.25614 0.00027 0.00171 -0.00079 0.00092 1.25706 D262 1.04049 0.00030 0.00859 0.00875 0.01734 1.05783 D263 -3.07996 0.00032 0.00774 0.00844 0.01618 -3.06378 D264 -1.00366 0.00042 0.00787 0.00866 0.01653 -0.98713 Item Value Threshold Converged? Maximum Force 0.003829 0.002500 NO RMS Force 0.000677 0.001667 YES Maximum Displacement 0.110156 0.010000 NO RMS Displacement 0.017492 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060153 0.683832 -1.639429 2 6 0 0.729523 -0.637089 -1.472318 3 8 0 -0.865384 0.762675 -0.456919 4 6 0 0.823586 1.945521 -1.785469 5 8 0 1.974963 -0.668975 -2.195749 6 6 0 0.015952 -1.865500 -2.052027 7 6 0 -1.890286 1.702901 -0.397457 8 6 0 2.091336 1.700830 -2.609645 9 8 0 0.051742 3.030322 -2.314264 10 6 0 2.811277 0.451465 -2.097608 11 8 0 -1.288861 -2.091892 -1.541354 12 8 0 -2.936045 1.023181 0.297050 13 6 0 -1.477301 3.010940 0.348669 14 8 0 2.943215 2.831896 -2.635258 15 8 0 3.210697 0.758459 -0.767758 16 6 0 -1.482603 -3.249820 -0.778544 17 6 0 -4.166084 1.730072 0.467255 18 6 0 -2.619956 3.504784 1.232952 19 8 0 -0.309295 2.788654 1.131414 20 6 0 4.005114 -0.214880 -0.072359 21 8 0 -1.239795 -3.080989 0.607613 22 6 0 -2.932678 -3.709266 -0.990485 23 6 0 -3.958998 3.255305 0.551842 24 6 0 -5.195732 1.323663 -0.583583 25 8 0 -2.407094 4.883583 1.494575 26 6 0 3.758241 0.021154 1.430629 27 6 0 5.494860 -0.048248 -0.411315 28 6 0 -2.095111 -2.140573 1.289538 29 6 0 -3.863781 -2.653958 -0.399204 30 8 0 -3.188913 -3.920266 -2.363131 31 8 0 -4.962808 3.875884 1.361004 32 8 0 -5.646856 0.011152 -0.265958 33 8 0 4.614906 -0.832511 2.212000 34 6 0 2.329267 -0.256524 1.875320 35 6 0 6.366727 -0.913798 0.516300 36 8 0 5.769966 -0.310140 -1.784052 37 6 0 -3.587118 -2.507174 1.096487 38 6 0 -1.727028 -2.197177 2.758686 39 8 0 -5.236596 -2.960877 -0.690414 40 6 0 5.988926 -0.688333 1.983646 41 8 0 1.947041 -1.554131 1.457549 42 8 0 7.750669 -0.707540 0.298519 43 8 0 -4.439321 -1.573403 1.730760 44 8 0 -0.440363 -1.595225 2.957243 45 8 0 6.483231 0.601402 2.320469 46 1 0 -0.713362 0.625425 -2.525031 47 1 0 0.927416 -0.787884 -0.409127 48 1 0 1.115744 2.248198 -0.777514 49 1 0 0.656908 -2.737328 -1.875507 50 1 0 -0.074487 -1.729631 -3.137665 51 1 0 -2.223074 1.973397 -1.412806 52 1 0 1.821691 1.507385 -3.657142 53 1 0 0.256461 3.116609 -3.258071 54 1 0 3.687421 0.217497 -2.705298 55 1 0 -1.278472 3.773824 -0.413902 56 1 0 3.361100 2.865660 -1.757522 57 1 0 -0.780634 -4.034027 -1.086564 58 1 0 -4.545105 1.412032 1.444744 59 1 0 -2.599802 2.923582 2.168184 60 1 0 -0.111566 3.644211 1.547582 61 1 0 3.661097 -1.222316 -0.331940 62 1 0 -3.055330 -4.649897 -0.423804 63 1 0 -3.946887 3.720821 -0.446718 64 1 0 -4.744123 1.363367 -1.584781 65 1 0 -6.042074 2.031508 -0.563793 66 1 0 -3.214552 5.193682 1.939196 67 1 0 3.986862 1.072877 1.655011 68 1 0 5.762025 1.003658 -0.263800 69 1 0 -1.924595 -1.129819 0.906418 70 1 0 -3.675222 -1.700339 -0.899125 71 1 0 -4.155980 -3.859428 -2.452136 72 1 0 -5.729064 4.083279 0.806650 73 1 0 -6.042828 -0.416760 -1.038559 74 1 0 2.301227 -0.163878 2.972545 75 1 0 1.671181 0.519512 1.459941 76 1 0 6.161158 -1.972656 0.300834 77 1 0 5.743346 -1.272193 -1.917464 78 1 0 -3.758313 -3.490444 1.572859 79 1 0 -1.716926 -3.246875 3.085875 80 1 0 -2.490659 -1.650823 3.325269 81 1 0 -5.513036 -3.666094 -0.079968 82 1 0 6.462313 -1.450467 2.615890 83 1 0 1.046974 -1.716848 1.810236 84 1 0 8.009779 0.053086 0.843413 85 1 0 -4.892373 -1.051731 1.038878 86 1 0 -0.151533 -1.797724 3.859508 87 1 0 6.318605 0.738708 3.267214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1017824 0.0473422 0.0412677 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6962.7192544657 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32755890 A.U. after 10 cycles Convg = 0.4284D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003971481 RMS 0.000658591 Step number 66 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 1.81D-01 DXMaxT set to 6.60D-01 Eigenvalues --- -115.43704 0.00076 0.00228 0.00284 0.00287 Eigenvalues --- 0.00340 0.00388 0.00455 0.00471 0.00516 Eigenvalues --- 0.00570 0.00682 0.00697 0.00747 0.00819 Eigenvalues --- 0.00978 0.01017 0.01093 0.01169 0.01245 Eigenvalues --- 0.01308 0.01324 0.01331 0.01354 0.01377 Eigenvalues --- 0.01402 0.01523 0.01629 0.01699 0.01807 Eigenvalues --- 0.02030 0.02325 0.02517 0.02640 0.02841 Eigenvalues --- 0.02954 0.03009 0.03074 0.03159 0.03321 Eigenvalues --- 0.03442 0.03689 0.04103 0.04128 0.04272 Eigenvalues --- 0.04350 0.04479 0.04534 0.04595 0.04606 Eigenvalues --- 0.04651 0.04690 0.04755 0.04845 0.04856 Eigenvalues --- 0.04911 0.04950 0.05009 0.05030 0.05111 Eigenvalues --- 0.05193 0.05243 0.05270 0.05353 0.05437 Eigenvalues --- 0.05553 0.05627 0.05689 0.05788 0.05873 Eigenvalues --- 0.05919 0.05966 0.06009 0.06069 0.06125 Eigenvalues --- 0.06220 0.06268 0.06402 0.06463 0.06533 Eigenvalues --- 0.06599 0.06680 0.06767 0.06879 0.06929 Eigenvalues --- 0.06984 0.07057 0.07113 0.07208 0.07285 Eigenvalues --- 0.07325 0.07399 0.07588 0.07715 0.08072 Eigenvalues --- 0.08138 0.08387 0.08706 0.08994 0.09077 Eigenvalues --- 0.09450 0.09765 0.10400 0.10463 0.10789 Eigenvalues --- 0.10946 0.11152 0.11236 0.11326 0.11684 Eigenvalues --- 0.11894 0.12033 0.12690 0.13295 0.13719 Eigenvalues --- 0.13855 0.13930 0.14120 0.14843 0.15259 Eigenvalues --- 0.15583 0.15863 0.15985 0.15998 0.16013 Eigenvalues --- 0.16040 0.16047 0.16083 0.16128 0.16209 Eigenvalues --- 0.16351 0.16458 0.16539 0.16740 0.16987 Eigenvalues --- 0.17161 0.17215 0.17290 0.17743 0.17890 Eigenvalues --- 0.18424 0.18574 0.18965 0.19088 0.19318 Eigenvalues --- 0.19777 0.19899 0.19923 0.20106 0.20414 Eigenvalues --- 0.21021 0.21400 0.21857 0.22404 0.22457 Eigenvalues --- 0.23295 0.23979 0.24543 0.25231 0.25632 Eigenvalues --- 0.26084 0.26312 0.26586 0.26760 0.26901 Eigenvalues --- 0.26977 0.27090 0.27139 0.27414 0.27658 Eigenvalues --- 0.27683 0.27789 0.28021 0.28499 0.28972 Eigenvalues --- 0.29307 0.30537 0.32090 0.32347 0.33909 Eigenvalues --- 0.34121 0.34193 0.34206 0.34260 0.34283 Eigenvalues --- 0.34296 0.34317 0.34324 0.34360 0.34373 Eigenvalues --- 0.34398 0.34414 0.34432 0.34461 0.34493 Eigenvalues --- 0.34513 0.34542 0.34575 0.34601 0.34623 Eigenvalues --- 0.34636 0.34686 0.34756 0.34794 0.34873 Eigenvalues --- 0.34928 0.35376 0.36386 0.36717 0.37653 Eigenvalues --- 0.37823 0.37988 0.38084 0.38562 0.38807 Eigenvalues --- 0.39068 0.39147 0.39458 0.40151 0.40606 Eigenvalues --- 0.41081 0.41171 0.41257 0.41457 0.41519 Eigenvalues --- 0.41719 0.41794 0.42111 0.42178 0.42486 Eigenvalues --- 0.42762 0.43525 0.45341 0.47621 0.49832 Eigenvalues --- 0.50346 0.51051 0.51123 0.51199 0.51279 Eigenvalues --- 0.51343 0.51373 0.51386 0.51414 0.51472 Eigenvalues --- 0.51627 0.51758 0.52259 0.53553 0.56361 Eigenvalues --- 0.69457 0.93726 2.52073 7.23558 15.47829 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 115.437045 Eigenvector: 1 R1 -0.03304 R2 0.03329 R3 -0.01300 R4 -0.01679 R5 -0.00388 R6 -0.03488 R7 -0.01410 R8 0.01368 R9 0.02682 R10 0.01193 R11 -0.01810 R12 -0.06491 R13 0.01750 R14 -0.00643 R15 -0.00385 R16 -0.03608 R17 -0.00759 R18 0.01541 R19 0.06792 R20 0.02938 R21 -0.00993 R22 -0.00286 R23 -0.03131 R24 0.02040 R25 -0.10101 R26 -0.03602 R27 -0.04014 R28 0.00993 R29 -0.01314 R30 0.00305 R31 -0.02395 R32 0.07646 R33 -0.01315 R34 0.01054 R35 0.01818 R36 0.01867 R37 -0.01748 R38 -0.04011 R39 -0.00508 R40 0.01158 R41 0.00453 R42 -0.03533 R43 -0.07354 R44 -0.00761 R45 0.04043 R46 -0.03272 R47 -0.00332 R48 0.00667 R49 0.00677 R50 0.01257 R51 -0.01592 R52 -0.00417 R53 0.02516 R54 0.00081 R55 0.01873 R56 0.01551 R57 -0.00217 R58 -0.01530 R59 0.02226 R60 -0.00697 R61 -0.02271 R62 0.02258 R63 0.01670 R64 -0.02744 R65 -0.04438 R66 0.01212 R67 -0.00477 R68 0.00298 R69 -0.01560 R70 0.01834 R71 0.06024 R72 -0.01188 R73 0.00547 R74 -0.03283 R75 0.15188 R76 0.03713 R77 0.00776 R78 0.06305 R79 -0.01694 R80 0.07851 R81 -0.01269 R82 -0.00636 R83 0.04107 R84 -0.02431 R85 0.01613 R86 0.02832 R87 -0.11003 R88 -0.00460 R89 0.00712 R90 0.01387 A1 -0.11187 A2 -0.00167 A3 0.01137 A4 0.09184 A5 -0.01185 A6 0.01941 A7 0.04037 A8 0.01862 A9 -0.01916 A10 0.03469 A11 -0.00882 A12 -0.06726 A13 0.24020 A14 0.00379 A15 0.01810 A16 -0.02026 A17 0.01557 A18 -0.02229 A19 0.00245 A20 -0.04644 A21 -0.09384 A22 -0.03374 A23 0.10276 A24 0.04179 A25 -0.00384 A26 -0.00667 A27 -0.07877 A28 0.02711 A29 0.02303 A30 0.01698 A31 -0.01100 A32 0.01927 A33 -0.02380 A34 -0.00160 A35 0.02769 A36 0.02686 A37 -0.00865 A38 -0.01977 A39 0.00471 A40 0.04258 A41 -0.16782 A42 0.00534 A43 0.13082 A44 -0.01311 A45 -0.00119 A46 0.12676 A47 0.01430 A48 -0.00505 A49 0.01338 A50 -0.00490 A51 -0.04092 A52 0.03222 A53 0.00683 A54 0.02450 A55 -0.22674 A56 -0.04480 A57 0.00715 A58 0.03562 A59 -0.00559 A60 0.00989 A61 -0.00224 A62 -0.01741 A63 0.13937 A64 -0.05278 A65 -0.14089 A66 0.05307 A67 0.02301 A68 0.00918 A69 0.00412 A70 -0.01112 A71 -0.00404 A72 -0.00505 A73 0.00673 A74 0.00360 A75 0.07189 A76 -0.07144 A77 -0.00366 A78 0.03140 A79 -0.04585 A80 0.01921 A81 -0.00047 A82 -0.01916 A83 0.01533 A84 -0.00041 A85 -0.00514 A86 0.00073 A87 0.00819 A88 0.02122 A89 0.01499 A90 -0.02042 A91 -0.02866 A92 0.00686 A93 0.00578 A94 0.14109 A95 -0.00737 A96 -0.06189 A97 -0.06091 A98 -0.01590 A99 0.00295 A100 -0.01863 A101 -0.01753 A102 -0.07994 A103 0.02950 A104 0.06136 A105 -0.00669 A106 0.01496 A107 -0.00294 A108 -0.05364 A109 0.01403 A110 0.04373 A111 -0.01035 A112 0.01012 A113 -0.02775 A114 0.05883 A115 -0.01532 A116 -0.03222 A117 0.01755 A118 -0.00101 A119 0.04759 A120 0.01348 A121 -0.01205 A122 -0.06746 A123 -0.01900 A124 0.03689 A125 0.00607 A126 -0.01275 A127 -0.15909 A128 -0.01391 A129 -0.01213 A130 0.04355 A131 -0.01343 A132 -0.00391 A133 -0.00850 A134 -0.00345 A135 0.02723 A136 -0.09129 A137 0.00439 A138 0.07704 A139 -0.05884 A140 0.04158 A141 0.01828 A142 0.01110 A143 0.04462 A144 -0.00232 A145 -0.06672 A146 0.00588 A147 0.00877 A148 0.09192 A149 -0.00047 A150 -0.01216 A151 -0.02099 A152 -0.06084 A153 0.00290 A154 -0.07499 A155 -0.03196 A156 0.01267 A157 0.01459 A158 0.04167 A159 -0.01142 A160 -0.02846 A161 0.00077 A162 0.23864 A163 -0.03020 A164 -0.05230 A165 -0.04645 D1 -0.05708 D2 -0.14358 D3 -0.05543 D4 -0.02089 D5 -0.10739 D6 -0.01924 D7 0.01198 D8 -0.07452 D9 0.01364 D10 0.01958 D11 0.04026 D12 -0.03227 D13 -0.01232 D14 0.02552 D15 0.02651 D16 -0.09183 D17 -0.05399 D18 -0.05300 D19 -0.04044 D20 -0.00260 D21 -0.00161 D22 0.01475 D23 0.08103 D24 0.01847 D25 0.06072 D26 0.09720 D27 0.06945 D28 -0.02055 D29 0.01592 D30 -0.01183 D31 -0.00139 D32 0.03508 D33 0.00733 D34 -0.09418 D35 -0.10937 D36 -0.04882 D37 0.05132 D38 0.03549 D39 0.04314 D40 0.01168 D41 -0.00415 D42 0.00350 D43 0.01336 D44 -0.00247 D45 0.00518 D46 -0.02141 D47 0.00912 D48 -0.00785 D49 0.00117 D50 0.08715 D51 -0.00949 D52 0.19310 D53 0.11212 D54 0.12483 D55 -0.01935 D56 -0.01294 D57 -0.04080 D58 0.08750 D59 0.04145 D60 0.05445 D61 0.01679 D62 -0.02926 D63 -0.01626 D64 0.02622 D65 -0.01982 D66 -0.00683 D67 -0.01147 D68 0.08508 D69 0.01394 D70 -0.01183 D71 0.08472 D72 0.01358 D73 -0.02651 D74 0.07003 D75 -0.00110 D76 0.00230 D77 0.01436 D78 0.02258 D79 -0.05028 D80 -0.00719 D81 0.05306 D82 0.00797 D83 -0.02317 D84 -0.00032 D85 -0.00512 D86 -0.09500 D87 -0.02880 D88 0.00168 D89 -0.00169 D90 -0.00579 D91 0.01582 D92 0.01244 D93 0.00835 D94 0.01195 D95 0.00858 D96 0.00448 D97 0.00771 D98 -0.01725 D99 0.00129 D100 0.09312 D101 0.05124 D102 0.07680 D103 -0.04113 D104 -0.01590 D105 -0.01592 D106 0.03669 D107 0.02744 D108 0.04580 D109 -0.01745 D110 -0.02670 D111 -0.00834 D112 -0.00999 D113 -0.01924 D114 -0.00088 D115 0.02170 D116 0.03518 D117 0.03158 D118 -0.03649 D119 -0.02302 D120 -0.02662 D121 -0.01925 D122 -0.00577 D123 -0.00937 D124 -0.00824 D125 -0.01744 D126 0.02075 D127 -0.03116 D128 -0.04035 D129 -0.00216 D130 -0.03264 D131 -0.04183 D132 -0.00364 D133 -0.01856 D134 -0.00511 D135 -0.01062 D136 -0.00978 D137 0.00368 D138 -0.00183 D139 -0.00736 D140 0.00610 D141 0.00059 D142 0.00524 D143 -0.00644 D144 -0.00193 D145 0.02242 D146 0.01058 D147 0.02193 D148 -0.00237 D149 -0.01421 D150 -0.00286 D151 0.01138 D152 -0.00047 D153 0.01088 D154 0.03525 D155 0.04998 D156 0.04095 D157 -0.02886 D158 -0.01414 D159 -0.02317 D160 -0.00470 D161 0.01002 D162 0.00099 D163 0.00128 D164 -0.01730 D165 0.00762 D166 0.00495 D167 0.04761 D168 0.00275 D169 0.00199 D170 0.04465 D171 -0.00021 D172 -0.00546 D173 0.03720 D174 -0.00767 D175 0.01303 D176 -0.00422 D177 -0.00112 D178 0.00996 D179 -0.00662 D180 -0.00157 D181 -0.07470 D182 -0.02921 D183 -0.07560 D184 0.02554 D185 -0.04383 D186 0.00410 D187 -0.02954 D188 -0.01502 D189 -0.00275 D190 -0.00028 D191 0.01424 D192 0.02651 D193 -0.03263 D194 -0.01811 D195 -0.00584 D196 0.02084 D197 -0.03275 D198 -0.03236 D199 0.06053 D200 0.00695 D201 0.00734 D202 0.02986 D203 -0.02373 D204 -0.02333 D205 0.01187 D206 0.00064 D207 0.01656 D208 0.01425 D209 0.06062 D210 0.02582 D211 -0.02097 D212 0.02540 D213 -0.00940 D214 -0.01097 D215 0.03540 D216 0.00060 D217 0.04098 D218 0.01012 D219 0.01388 D220 0.02482 D221 -0.00604 D222 -0.00227 D223 0.02575 D224 -0.00511 D225 -0.00135 D226 0.00945 D227 0.02867 D228 0.00312 D229 0.01449 D230 0.03370 D231 0.00816 D232 0.00699 D233 0.02620 D234 0.00066 D235 -0.01253 D236 -0.03547 D237 0.00088 D238 -0.02955 D239 0.01070 D240 -0.00753 D241 0.03497 D242 -0.00882 D243 0.00421 D244 0.00776 D245 -0.01705 D246 -0.00117 D247 -0.03334 D248 -0.05815 D249 -0.04227 D250 0.02237 D251 -0.00244 D252 0.01343 D253 0.08437 D254 0.05861 D255 0.06363 D256 0.02730 D257 0.02842 D258 0.05523 D259 -0.01194 D260 0.03328 D261 -0.01651 D262 -0.01281 D263 -0.01543 D264 -0.02006 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.67594 -0.07243 -0.25305 -0.22804 -0.15122 DIIS coeff's: -0.01417 0.04057 -0.03350 0.30268 -0.09986 DIIS coeff's: -0.07590 -0.09102 Cosine: 0.804 > 0.000 Length: 1.003 GDIIS step was calculated using 12 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.03230958 RMS(Int)= 0.00074936 Iteration 2 RMS(Cart)= 0.00089365 RMS(Int)= 0.00001950 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001949 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92532 0.00066 0.00028 0.00079 0.00106 2.92638 R2 2.70762 -0.00026 -0.00148 0.00014 -0.00135 2.70627 R3 2.92400 0.00026 -0.00153 -0.00031 -0.00185 2.92216 R4 2.08246 0.00016 0.00008 -0.00033 -0.00025 2.08221 R5 2.72245 -0.00062 0.00049 -0.00027 0.00023 2.72267 R6 2.89951 0.00005 -0.00040 -0.00033 -0.00073 2.89877 R7 2.06342 0.00024 -0.00009 0.00020 0.00011 2.06352 R8 2.63072 0.00056 -0.00139 0.00052 -0.00088 2.62984 R9 2.89463 -0.00067 -0.00074 -0.00102 -0.00177 2.89287 R10 2.70710 -0.00010 0.00098 0.00039 0.00138 2.70848 R11 2.06400 0.00031 0.00051 0.00037 0.00088 2.06488 R12 2.64861 0.00071 0.00047 0.00024 0.00071 2.64933 R13 2.68220 -0.00094 -0.00077 -0.00047 -0.00124 2.68096 R14 2.07187 0.00012 0.00026 -0.00001 0.00025 2.07213 R15 2.07461 0.00009 -0.00030 0.00026 -0.00004 2.07457 R16 2.69773 0.00060 0.00075 0.00020 0.00094 2.69866 R17 2.95077 0.00004 0.00028 -0.00030 -0.00002 2.95075 R18 2.08286 -0.00025 -0.00011 0.00000 -0.00011 2.08275 R19 2.89159 -0.00112 0.00012 -0.00049 -0.00035 2.89125 R20 2.67626 -0.00009 -0.00007 0.00056 0.00050 2.67676 R21 2.07645 0.00021 -0.00058 -0.00012 -0.00070 2.07575 R22 1.83228 -0.00002 -0.00034 -0.00035 -0.00069 1.83159 R23 2.68732 0.00048 -0.00000 0.00019 0.00019 2.68751 R24 2.06288 -0.00022 -0.00036 0.00006 -0.00030 2.06258 R25 2.64576 0.00122 0.00217 0.00074 0.00291 2.64867 R26 2.70017 0.00073 -0.00137 -0.00002 -0.00139 2.69878 R27 2.88547 0.00050 0.00006 -0.00001 0.00006 2.88553 R28 2.69002 -0.00013 0.00007 -0.00019 -0.00012 2.68990 R29 2.07271 0.00025 -0.00078 0.00019 -0.00059 2.07213 R30 1.83818 0.00002 0.00010 0.00014 0.00023 1.83841 R31 2.71363 0.00026 0.00038 0.00028 0.00066 2.71428 R32 2.67841 -0.00152 -0.00178 -0.00064 -0.00244 2.67597 R33 2.90227 0.00010 -0.00073 0.00029 -0.00044 2.90183 R34 2.07235 -0.00016 -0.00007 -0.00022 -0.00029 2.07206 R35 2.91311 -0.00033 0.00020 0.00029 0.00050 2.91361 R36 2.88430 -0.00001 -0.00061 0.00011 -0.00050 2.88379 R37 2.07034 0.00019 0.00008 0.00001 0.00010 2.07044 R38 2.87784 0.00052 0.00054 0.00048 0.00103 2.87887 R39 2.68238 -0.00002 0.00015 -0.00029 -0.00014 2.68223 R40 2.08116 -0.00013 0.00007 0.00004 0.00011 2.08127 R41 1.83632 -0.00010 0.00011 0.00001 0.00012 1.83644 R42 2.91265 0.00060 0.00022 0.00012 0.00031 2.91296 R43 2.90428 0.00083 0.00037 0.00067 0.00100 2.90529 R44 2.07066 0.00009 0.00045 -0.00004 0.00041 2.07107 R45 2.72604 -0.00093 -0.00134 0.00013 -0.00121 2.72483 R46 2.88469 0.00078 0.00017 0.00025 0.00042 2.88511 R47 2.66869 0.00007 0.00025 -0.00006 0.00018 2.66887 R48 2.08809 -0.00014 0.00062 -0.00008 0.00054 2.08863 R49 2.70402 -0.00010 -0.00007 -0.00024 -0.00032 2.70371 R50 2.08211 -0.00017 -0.00008 -0.00013 -0.00021 2.08190 R51 2.69051 0.00020 0.00187 -0.00013 0.00174 2.69225 R52 2.07691 0.00008 -0.00032 0.00012 -0.00020 2.07672 R53 2.08533 -0.00042 -0.00011 -0.00030 -0.00041 2.08491 R54 1.83784 -0.00002 0.00000 0.00002 0.00002 1.83786 R55 2.72092 -0.00005 -0.00145 -0.00009 -0.00153 2.71939 R56 2.87637 0.00017 0.00161 0.00007 0.00169 2.87806 R57 2.07761 0.00003 0.00000 -0.00013 -0.00012 2.07749 R58 2.90907 0.00026 -0.00006 0.00097 0.00090 2.90997 R59 2.69157 0.00001 -0.00141 0.00032 -0.00108 2.69048 R60 2.06978 0.00014 -0.00041 0.00012 -0.00030 2.06949 R61 2.92618 0.00014 0.00125 0.00001 0.00126 2.92744 R62 2.86410 -0.00050 0.00036 -0.00009 0.00027 2.86437 R63 2.06792 -0.00012 -0.00025 0.00014 -0.00011 2.06781 R64 2.88775 0.00096 0.00046 0.00026 0.00073 2.88847 R65 2.71465 0.00060 -0.00081 -0.00038 -0.00120 2.71346 R66 2.06566 -0.00023 0.00051 -0.00020 0.00031 2.06597 R67 1.83881 -0.00003 0.00041 -0.00006 0.00036 1.83917 R68 1.82969 -0.00003 0.00006 0.00004 0.00010 1.82979 R69 1.82905 0.00045 -0.00038 0.00044 0.00006 1.82911 R70 2.64620 -0.00037 -0.00095 -0.00021 -0.00112 2.64508 R71 2.67542 -0.00013 -0.00097 0.00025 -0.00072 2.67470 R72 2.08151 0.00010 0.00045 0.00010 0.00055 2.08205 R73 2.07685 -0.00012 -0.00032 -0.00000 -0.00032 2.07653 R74 2.89484 0.00072 0.00024 -0.00002 0.00025 2.89509 R75 2.67599 -0.00243 0.00045 -0.00073 -0.00028 2.67571 R76 2.07858 -0.00057 0.00007 -0.00036 -0.00029 2.07829 R77 1.83610 -0.00015 0.00048 0.00025 0.00073 1.83683 R78 2.67280 -0.00081 0.00018 -0.00014 0.00004 2.67284 R79 2.08988 0.00008 -0.00008 -0.00047 -0.00055 2.08933 R80 2.71047 -0.00039 -0.00171 0.00015 -0.00156 2.70892 R81 2.07786 0.00011 0.00033 -0.00005 0.00027 2.07813 R82 2.07238 0.00005 0.00018 -0.00018 -0.00000 2.07238 R83 1.83838 -0.00053 0.00022 0.00002 0.00025 1.83863 R84 2.68661 0.00074 0.00110 0.00087 0.00196 2.68857 R85 2.07412 -0.00026 -0.00008 -0.00042 -0.00050 2.07362 R86 1.85250 -0.00009 -0.00057 0.00037 -0.00020 1.85230 R87 1.83469 0.00125 0.00034 0.00016 0.00050 1.83519 R88 1.84778 0.00009 -0.00009 -0.00021 -0.00030 1.84748 R89 1.83071 -0.00004 0.00029 -0.00005 0.00023 1.83094 R90 1.83438 -0.00020 -0.00016 -0.00005 -0.00021 1.83417 A1 1.81785 0.00178 -0.00016 -0.00032 -0.00044 1.81741 A2 1.99832 -0.00018 -0.00191 -0.00060 -0.00260 1.99573 A3 1.92187 -0.00020 -0.00046 0.00113 0.00067 1.92254 A4 1.93265 -0.00116 -0.00037 0.00021 -0.00017 1.93248 A5 1.91032 -0.00010 0.00179 0.00017 0.00195 1.91228 A6 1.88170 -0.00011 0.00123 -0.00053 0.00073 1.88242 A7 1.98851 -0.00032 -0.00114 0.00113 -0.00007 1.98845 A8 1.98792 -0.00075 -0.00165 -0.00070 -0.00232 1.98560 A9 1.89168 0.00067 0.00033 -0.00052 -0.00020 1.89148 A10 1.76665 -0.00007 0.00221 0.00122 0.00344 1.77009 A11 1.90626 -0.00025 0.00028 0.00018 0.00048 1.90674 A12 1.91942 0.00070 0.00010 -0.00125 -0.00116 1.91825 A13 2.07849 -0.00397 0.00106 -0.00079 0.00027 2.07876 A14 1.97493 0.00006 -0.00162 -0.00221 -0.00390 1.97103 A15 1.92259 -0.00012 -0.00056 -0.00108 -0.00164 1.92095 A16 1.86674 0.00008 -0.00087 -0.00046 -0.00129 1.86545 A17 1.94796 -0.00030 -0.00100 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0.00027 -0.00968 -0.00248 -0.01217 -0.87427 D126 -2.92931 -0.00027 -0.01176 -0.00332 -0.01508 -2.94439 D127 -2.79084 0.00047 -0.01356 -0.00345 -0.01701 -2.80785 D128 1.36789 0.00060 -0.01139 -0.00224 -0.01363 1.35426 D129 -0.69931 0.00006 -0.01347 -0.00308 -0.01654 -0.71586 D130 -0.74145 0.00047 -0.01409 -0.00332 -0.01741 -0.75887 D131 -2.86590 0.00059 -0.01193 -0.00211 -0.01404 -2.87994 D132 1.35008 0.00005 -0.01400 -0.00295 -0.01695 1.33313 D133 1.16020 0.00031 0.00109 -0.00080 0.00030 1.16049 D134 -3.02883 0.00006 0.00133 -0.00141 -0.00007 -3.02890 D135 -0.95893 0.00016 0.00196 -0.00107 0.00090 -0.95803 D136 -3.02501 0.00019 0.00034 -0.00058 -0.00023 -3.02524 D137 -0.93085 -0.00006 0.00058 -0.00118 -0.00060 -0.93145 D138 1.13905 0.00004 0.00121 -0.00085 0.00037 1.13942 D139 -0.89376 0.00013 0.00105 -0.00108 -0.00002 -0.89378 D140 1.20040 -0.00012 0.00130 -0.00169 -0.00039 1.20001 D141 -3.01288 -0.00002 0.00192 -0.00135 0.00057 -3.01231 D142 2.99396 -0.00011 0.00349 -0.00009 0.00341 2.99737 D143 0.87308 0.00012 0.00393 -0.00042 0.00351 0.87658 D144 -1.23131 0.00006 0.00326 0.00037 0.00363 -1.22768 D145 -3.04776 -0.00027 0.00417 0.00213 0.00633 -3.04143 D146 1.13741 -0.00027 0.00450 0.00227 0.00678 1.14419 D147 -0.96160 -0.00039 0.00488 0.00170 0.00658 -0.95502 D148 -0.94571 0.00018 0.00482 0.00279 0.00763 -0.93808 D149 -3.04372 0.00019 0.00514 0.00293 0.00808 -3.03564 D150 1.14045 0.00007 0.00552 0.00236 0.00788 1.14833 D151 1.17847 0.00001 0.00436 0.00336 0.00773 1.18620 D152 -0.91954 0.00002 0.00468 0.00350 0.00818 -0.91136 D153 -3.01855 -0.00011 0.00506 0.00293 0.00798 -3.01057 D154 2.96386 -0.00055 -0.00821 -0.00409 -0.01232 2.95154 D155 -1.12792 -0.00073 -0.00946 -0.00340 -0.01286 -1.14078 D156 0.88649 -0.00060 -0.00923 -0.00495 -0.01418 0.87230 D157 0.91037 0.00040 -0.00734 -0.00453 -0.01190 0.89847 D158 3.10177 0.00022 -0.00859 -0.00383 -0.01245 3.08932 D159 -1.16700 0.00034 -0.00837 -0.00538 -0.01377 -1.18077 D160 -1.19482 0.00006 -0.00752 -0.00433 -0.01184 -1.20667 D161 0.99658 -0.00012 -0.00877 -0.00363 -0.01239 0.98419 D162 3.01099 0.00001 -0.00855 -0.00518 -0.01371 2.99728 D163 0.97325 -0.00002 0.01056 0.00336 0.01389 0.98714 D164 3.07151 0.00067 0.01345 0.00385 0.01728 3.08880 D165 -1.13450 -0.00006 0.01107 0.00313 0.01419 -1.12031 D166 -1.05557 0.00002 0.00698 0.00257 0.00957 -1.04600 D167 3.03677 -0.00069 0.00636 0.00129 0.00766 3.04443 D168 1.03093 -0.00002 0.00826 0.00250 0.01076 1.04168 D169 3.09922 0.00006 0.00645 0.00285 0.00932 3.10853 D170 0.90837 -0.00065 0.00584 0.00157 0.00741 0.91578 D171 -1.09747 0.00002 0.00773 0.00277 0.01050 -1.08697 D172 0.96479 0.00012 0.00616 0.00344 0.00960 0.97439 D173 -1.22605 -0.00059 0.00554 0.00215 0.00769 -1.21836 D174 3.05129 0.00008 0.00744 0.00336 0.01078 3.06207 D175 -2.76547 -0.00006 -0.00681 0.00119 -0.00559 -2.77106 D176 -0.65829 -0.00010 -0.00511 0.00150 -0.00362 -0.66191 D177 1.45836 -0.00002 -0.00558 0.00118 -0.00440 1.45397 D178 -1.52027 -0.00011 0.00296 -0.00179 0.00118 -1.51909 D179 2.71086 0.00003 0.00332 -0.00164 0.00167 2.71253 D180 0.64821 -0.00001 0.00307 -0.00221 0.00086 0.64907 D181 -2.78754 0.00101 -0.03370 -0.01978 -0.05348 -2.84102 D182 -0.68067 0.00029 -0.03466 -0.02141 -0.05608 -0.73674 D183 1.41090 0.00090 -0.03359 -0.02035 -0.05395 1.35695 D184 1.01084 -0.00043 -0.00072 0.00196 0.00121 1.01205 D185 -3.10130 0.00081 -0.00030 0.00259 0.00228 -3.09903 D186 -1.06210 0.00003 -0.00150 0.00235 0.00085 -1.06126 D187 0.92049 0.00048 -0.00302 0.00185 -0.00119 0.91929 D188 3.03398 0.00028 -0.00407 0.00137 -0.00272 3.03126 D189 -1.22122 0.00007 -0.00514 0.00204 -0.00312 -1.22433 D190 -1.20757 0.00001 -0.00410 0.00171 -0.00237 -1.20994 D191 0.90592 -0.00019 -0.00514 0.00123 -0.00390 0.90202 D192 2.93391 -0.00040 -0.00621 0.00190 -0.00430 2.92961 D193 3.02073 0.00051 -0.00315 0.00221 -0.00094 3.01979 D194 -1.14896 0.00032 -0.00420 0.00173 -0.00247 -1.15143 D195 0.87903 0.00010 -0.00527 0.00240 -0.00287 0.87616 D196 -0.87484 -0.00029 0.00557 0.00259 0.00820 -0.86665 D197 -3.06366 0.00036 0.00559 0.00362 0.00923 -3.05443 D198 1.15873 0.00049 0.00507 0.00418 0.00928 1.16801 D199 -3.07341 -0.00075 0.00472 0.00148 0.00621 -3.06720 D200 1.02095 -0.00010 0.00473 0.00251 0.00725 1.02821 D201 -1.03984 0.00003 0.00421 0.00307 0.00730 -1.03254 D202 1.19628 -0.00035 0.00585 0.00351 0.00935 1.20562 D203 -0.99255 0.00030 0.00586 0.00454 0.01039 -0.98216 D204 -3.05334 0.00043 0.00534 0.00510 0.01043 -3.04291 D205 -1.31682 -0.00017 0.05730 0.02298 0.08032 -1.23650 D206 0.86705 0.00000 0.05838 0.02472 0.08307 0.95012 D207 2.91961 -0.00026 0.05766 0.02361 0.08127 3.00088 D208 -0.92542 -0.00016 -0.00189 -0.00156 -0.00343 -0.92885 D209 -3.11470 -0.00098 -0.00381 -0.00108 -0.00488 -3.11959 D210 1.11193 -0.00040 -0.00163 -0.00072 -0.00235 1.10958 D211 -2.98813 0.00044 -0.00315 -0.00144 -0.00458 -2.99271 D212 1.10577 -0.00038 -0.00507 -0.00096 -0.00603 1.09974 D213 -0.95078 0.00020 -0.00290 -0.00059 -0.00350 -0.95428 D214 1.19424 0.00025 -0.00294 -0.00153 -0.00447 1.18978 D215 -0.99504 -0.00058 -0.00486 -0.00105 -0.00592 -1.00096 D216 -3.05159 0.00001 -0.00269 -0.00068 -0.00339 -3.05498 D217 1.24279 -0.00074 -0.00630 0.00162 -0.00466 1.23813 D218 -0.87235 -0.00023 -0.00563 0.00177 -0.00384 -0.87619 D219 -2.94320 -0.00037 -0.00491 0.00113 -0.00376 -2.94696 D220 -2.93393 -0.00041 -0.00587 0.00149 -0.00439 -2.93832 D221 1.23412 0.00010 -0.00520 0.00164 -0.00357 1.23055 D222 -0.83674 -0.00005 -0.00447 0.00100 -0.00349 -0.84023 D223 -0.84005 -0.00031 -0.00473 0.00206 -0.00267 -0.84272 D224 -2.95519 0.00020 -0.00406 0.00221 -0.00185 -2.95704 D225 1.25714 0.00005 -0.00334 0.00157 -0.00177 1.25537 D226 0.99962 0.00001 -0.00790 -0.00129 -0.00922 0.99040 D227 -3.11014 -0.00039 -0.00426 -0.00124 -0.00552 -3.11566 D228 -1.03623 0.00002 -0.00721 -0.00184 -0.00906 -1.04529 D229 -3.11474 -0.00004 -0.00715 -0.00028 -0.00743 -3.12218 D230 -0.94132 -0.00045 -0.00351 -0.00022 -0.00373 -0.94505 D231 1.13259 -0.00004 -0.00646 -0.00082 -0.00727 1.12532 D232 -1.07915 0.00000 -0.00786 -0.00163 -0.00949 -1.08864 D233 1.09427 -0.00040 -0.00421 -0.00157 -0.00579 1.08848 D234 -3.11500 0.00001 -0.00716 -0.00217 -0.00933 -3.12433 D235 1.35429 0.00024 -0.01136 -0.00751 -0.01888 1.33540 D236 -0.80191 0.00044 -0.01234 -0.00908 -0.02141 -0.82332 D237 -2.88283 0.00006 -0.01306 -0.00800 -0.02106 -2.90389 D238 -0.99631 0.00037 -0.00065 -0.00435 -0.00499 -1.00130 D239 1.10114 -0.00005 -0.00319 -0.00422 -0.00740 1.09375 D240 -3.08513 0.00010 -0.00204 -0.00446 -0.00648 -3.09160 D241 3.07978 -0.00046 0.01930 0.00237 0.02167 3.10145 D242 1.00823 0.00004 0.02189 0.00332 0.02521 1.03344 D243 -1.09443 0.00005 0.02212 0.00246 0.02459 -1.06984 D244 0.90205 -0.00010 -0.00171 0.00154 -0.00017 0.90188 D245 -1.26826 0.00028 0.00054 0.00127 0.00180 -1.26645 D246 2.93807 0.00002 -0.00019 0.00170 0.00150 2.93957 D247 3.09815 0.00047 -0.00087 0.00181 0.00094 3.09909 D248 0.92784 0.00085 0.00138 0.00153 0.00292 0.93076 D249 -1.14901 0.00060 0.00064 0.00196 0.00261 -1.14641 D250 -1.15351 -0.00041 -0.00096 0.00013 -0.00082 -1.15433 D251 2.95937 -0.00003 0.00129 -0.00015 0.00115 2.96052 D252 0.88251 -0.00029 0.00055 0.00028 0.00084 0.88335 D253 1.50243 -0.00134 -0.01757 -0.00747 -0.02507 1.47736 D254 -0.67925 -0.00098 -0.01897 -0.00685 -0.02580 -0.70505 D255 -2.70471 -0.00104 -0.01809 -0.00671 -0.02478 -2.72949 D256 1.90876 -0.00063 -0.02449 -0.01566 -0.04017 1.86860 D257 -0.23592 -0.00049 -0.02771 -0.01512 -0.04279 -0.27872 D258 -2.31446 -0.00094 -0.02612 -0.01540 -0.04153 -2.35600 D259 -2.94902 0.00010 0.00262 -0.00125 0.00137 -2.94765 D260 -0.84991 -0.00056 0.00095 -0.00089 0.00006 -0.84985 D261 1.25706 0.00018 0.00272 -0.00091 0.00182 1.25888 D262 1.05783 0.00021 0.02089 0.00963 0.03053 1.08836 D263 -3.06378 0.00024 0.01937 0.00921 0.02856 -3.03522 D264 -0.98713 0.00036 0.01988 0.00930 0.02918 -0.95795 Item Value Threshold Converged? Maximum Force 0.003971 0.002500 NO RMS Force 0.000659 0.001667 YES Maximum Displacement 0.222076 0.010000 NO RMS Displacement 0.032228 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051926 0.699608 -1.639908 2 6 0 0.733992 -0.624267 -1.473257 3 8 0 -0.862478 0.775676 -0.461723 4 6 0 0.838263 1.956910 -1.773759 5 8 0 1.979126 -0.659824 -2.197282 6 6 0 0.012093 -1.848583 -2.050281 7 6 0 -1.892544 1.709891 -0.407907 8 6 0 2.098657 1.709453 -2.606610 9 8 0 0.070231 3.050149 -2.292610 10 6 0 2.818559 0.458697 -2.098483 11 8 0 -1.279477 -2.078997 -1.510397 12 8 0 -2.942134 1.019402 0.271043 13 6 0 -1.493553 3.016977 0.347420 14 8 0 2.951080 2.840199 -2.641247 15 8 0 3.219999 0.762205 -0.768335 16 6 0 -1.456890 -3.241983 -0.748486 17 6 0 -4.175406 1.718334 0.444513 18 6 0 -2.644113 3.498640 1.228219 19 8 0 -0.326652 2.799947 1.133170 20 6 0 4.004352 -0.217221 -0.069352 21 8 0 -1.233162 -3.062079 0.638172 22 6 0 -2.894521 -3.733210 -0.971927 23 6 0 -3.978396 3.244633 0.538280 24 6 0 -5.198797 1.314183 -0.612902 25 8 0 -2.440618 4.877147 1.498294 26 6 0 3.764295 0.034408 1.432378 27 6 0 5.495282 -0.075768 -0.416853 28 6 0 -2.108819 -2.123780 1.295396 29 6 0 -3.856556 -2.695467 -0.398778 30 8 0 -3.131176 -3.958996 -2.345836 31 8 0 -4.990018 3.854310 1.345703 32 8 0 -5.627459 -0.012207 -0.318555 33 8 0 4.616380 -0.816854 2.219863 34 6 0 2.334654 -0.229348 1.886357 35 6 0 6.363902 -0.932252 0.522932 36 8 0 5.764163 -0.368484 -1.783990 37 6 0 -3.593068 -2.520407 1.096644 38 6 0 -1.748054 -2.143409 2.767464 39 8 0 -5.218567 -3.040999 -0.694314 40 6 0 5.990260 -0.683550 1.987723 41 8 0 1.940857 -1.527218 1.481648 42 8 0 7.748990 -0.737382 0.302920 43 8 0 -4.470008 -1.595745 1.710254 44 8 0 -0.471199 -1.519581 2.955600 45 8 0 6.491010 0.610308 2.302909 46 1 0 -0.699003 0.647464 -2.530224 47 1 0 0.931370 -0.775887 -0.410030 48 1 0 1.135397 2.244481 -0.762335 49 1 0 0.658445 -2.720666 -1.895167 50 1 0 -0.102485 -1.705142 -3.132640 51 1 0 -2.216649 1.983818 -1.425079 52 1 0 1.821140 1.516968 -3.651837 53 1 0 0.356691 3.219663 -3.202899 54 1 0 3.693244 0.225142 -2.708144 55 1 0 -1.297282 3.784039 -0.411166 56 1 0 3.346529 2.898113 -1.754290 57 1 0 -0.735387 -4.010767 -1.049627 58 1 0 -4.555577 1.392477 1.419034 59 1 0 -2.625831 2.912356 2.160383 60 1 0 -0.137404 3.654842 1.554756 61 1 0 3.644688 -1.221922 -0.319062 62 1 0 -3.002340 -4.672552 -0.399561 63 1 0 -3.964001 3.714882 -0.457908 64 1 0 -4.746977 1.376830 -1.612716 65 1 0 -6.056687 2.007154 -0.580304 66 1 0 -3.250739 5.179955 1.943118 67 1 0 4.000898 1.086538 1.646009 68 1 0 5.774642 0.975850 -0.292928 69 1 0 -1.951668 -1.118000 0.894068 70 1 0 -3.691124 -1.744252 -0.911655 71 1 0 -4.098816 -3.924199 -2.444176 72 1 0 -5.755431 4.058930 0.789064 73 1 0 -6.059378 -0.412742 -1.086602 74 1 0 2.316133 -0.128098 2.983314 75 1 0 1.678917 0.548003 1.470166 76 1 0 6.153026 -1.992927 0.322877 77 1 0 5.653172 -1.325683 -1.911484 78 1 0 -3.749514 -3.498409 1.588019 79 1 0 -1.724804 -3.185697 3.117371 80 1 0 -2.522572 -1.596054 3.318077 81 1 0 -5.474255 -3.757957 -0.088307 82 1 0 6.461515 -1.437532 2.630784 83 1 0 1.033544 -1.673555 1.822452 84 1 0 8.004038 0.043991 0.820143 85 1 0 -4.899302 -1.068655 1.007636 86 1 0 -0.181285 -1.698024 3.862715 87 1 0 6.354017 0.754494 3.252913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1016969 0.0473329 0.0412181 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6961.0706642167 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32770716 A.U. after 11 cycles Convg = 0.3633D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005131595 RMS 0.000693034 Step number 67 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 3.48D-01 DXMaxT set to 9.33D-01 Eigenvalues --- -116.11533 0.00009 0.00225 0.00285 0.00286 Eigenvalues --- 0.00340 0.00373 0.00451 0.00468 0.00512 Eigenvalues --- 0.00566 0.00683 0.00702 0.00752 0.00819 Eigenvalues --- 0.00974 0.01023 0.01124 0.01169 0.01241 Eigenvalues --- 0.01310 0.01326 0.01333 0.01352 0.01401 Eigenvalues --- 0.01426 0.01526 0.01676 0.01716 0.01919 Eigenvalues --- 0.02262 0.02492 0.02563 0.02644 0.02848 Eigenvalues --- 0.02995 0.03069 0.03093 0.03158 0.03321 Eigenvalues --- 0.03516 0.03723 0.04117 0.04149 0.04286 Eigenvalues --- 0.04378 0.04481 0.04536 0.04605 0.04606 Eigenvalues --- 0.04646 0.04683 0.04766 0.04842 0.04859 Eigenvalues --- 0.04914 0.04957 0.05028 0.05032 0.05133 Eigenvalues --- 0.05210 0.05256 0.05270 0.05362 0.05447 Eigenvalues --- 0.05571 0.05658 0.05694 0.05791 0.05869 Eigenvalues --- 0.05941 0.05969 0.06012 0.06082 0.06123 Eigenvalues --- 0.06231 0.06292 0.06407 0.06467 0.06538 Eigenvalues --- 0.06611 0.06675 0.06775 0.06889 0.06940 Eigenvalues --- 0.06983 0.07123 0.07136 0.07248 0.07306 Eigenvalues --- 0.07364 0.07517 0.07627 0.07738 0.08079 Eigenvalues --- 0.08130 0.08392 0.08707 0.08990 0.09081 Eigenvalues --- 0.09480 0.09768 0.10404 0.10469 0.10773 Eigenvalues --- 0.10972 0.11141 0.11236 0.11422 0.11660 Eigenvalues --- 0.11902 0.12111 0.12738 0.13295 0.13709 Eigenvalues --- 0.13848 0.13925 0.14104 0.15097 0.15217 Eigenvalues --- 0.15594 0.15871 0.15987 0.16004 0.16014 Eigenvalues --- 0.16042 0.16061 0.16085 0.16130 0.16236 Eigenvalues --- 0.16407 0.16450 0.16557 0.16769 0.17029 Eigenvalues --- 0.17169 0.17278 0.17359 0.17767 0.17959 Eigenvalues --- 0.18502 0.18653 0.18969 0.19192 0.19593 Eigenvalues --- 0.19796 0.19878 0.19932 0.20220 0.20536 Eigenvalues --- 0.21064 0.21399 0.21883 0.22409 0.22461 Eigenvalues --- 0.23409 0.24025 0.24580 0.25230 0.25712 Eigenvalues --- 0.26106 0.26316 0.26619 0.26746 0.26900 Eigenvalues --- 0.26981 0.27090 0.27145 0.27488 0.27660 Eigenvalues --- 0.27706 0.27847 0.28035 0.28530 0.29031 Eigenvalues --- 0.29402 0.30564 0.32253 0.32602 0.33926 Eigenvalues --- 0.34131 0.34199 0.34211 0.34261 0.34290 Eigenvalues --- 0.34295 0.34323 0.34325 0.34363 0.34373 Eigenvalues --- 0.34399 0.34415 0.34432 0.34463 0.34502 Eigenvalues --- 0.34521 0.34546 0.34590 0.34605 0.34630 Eigenvalues --- 0.34636 0.34699 0.34761 0.34797 0.34925 Eigenvalues --- 0.35073 0.35370 0.36403 0.36745 0.37718 Eigenvalues --- 0.37951 0.37990 0.38078 0.38575 0.38931 Eigenvalues --- 0.39084 0.39199 0.39549 0.40169 0.40752 Eigenvalues --- 0.41100 0.41223 0.41274 0.41456 0.41575 Eigenvalues --- 0.41791 0.41876 0.42119 0.42196 0.42565 Eigenvalues --- 0.42764 0.43773 0.47596 0.48005 0.49757 Eigenvalues --- 0.50656 0.51053 0.51130 0.51200 0.51325 Eigenvalues --- 0.51344 0.51374 0.51411 0.51452 0.51473 Eigenvalues --- 0.51741 0.51813 0.52702 0.55159 0.57317 Eigenvalues --- 0.71611 0.98322 2.55586 7.89329 15.50921 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 116.115326 Eigenvector: 1 R1 -0.03344 R2 0.03322 R3 -0.01301 R4 -0.01676 R5 -0.00412 R6 -0.03517 R7 -0.01418 R8 0.01374 R9 0.02685 R10 0.01206 R11 -0.01808 R12 -0.06482 R13 0.01723 R14 -0.00640 R15 -0.00388 R16 -0.03593 R17 -0.00775 R18 0.01539 R19 0.06813 R20 0.02922 R21 -0.00995 R22 -0.00286 R23 -0.03107 R24 0.02033 R25 -0.10090 R26 -0.03615 R27 -0.03995 R28 0.01006 R29 -0.01329 R30 0.00310 R31 -0.02373 R32 0.07600 R33 -0.01312 R34 0.01056 R35 0.01834 R36 0.01865 R37 -0.01751 R38 -0.03983 R39 -0.00510 R40 0.01159 R41 0.00456 R42 -0.03511 R43 -0.07339 R44 -0.00758 R45 0.04028 R46 -0.03272 R47 -0.00330 R48 0.00675 R49 0.00678 R50 0.01252 R51 -0.01537 R52 -0.00427 R53 0.02509 R54 0.00084 R55 0.01869 R56 0.01577 R57 -0.00217 R58 -0.01541 R59 0.02198 R60 -0.00696 R61 -0.02255 R62 0.02258 R63 0.01673 R64 -0.02732 R65 -0.04436 R66 0.01216 R67 -0.00468 R68 0.00302 R69 -0.01552 R70 0.01799 R71 0.06031 R72 -0.01185 R73 0.00542 R74 -0.03280 R75 0.15184 R76 0.03719 R77 0.00786 R78 0.06298 R79 -0.01696 R80 0.07836 R81 -0.01269 R82 -0.00638 R83 0.04114 R84 -0.02391 R85 0.01609 R86 0.02827 R87 -0.10999 R88 -0.00443 R89 0.00723 R90 0.01386 A1 -0.11220 A2 -0.00156 A3 0.01135 A4 0.09193 A5 -0.01181 A6 0.01948 A7 0.04052 A8 0.01756 A9 -0.01917 A10 0.03530 A11 -0.00881 A12 -0.06705 A13 0.24094 A14 0.00384 A15 0.01833 A16 -0.02041 A17 0.01573 A18 -0.02239 A19 0.00238 A20 -0.04649 A21 -0.09546 A22 -0.03336 A23 0.10320 A24 0.04224 A25 -0.00330 A26 -0.00689 A27 -0.07915 A28 0.02771 A29 0.02296 A30 0.01702 A31 -0.01094 A32 0.01908 A33 -0.02382 A34 -0.00158 A35 0.02777 A36 0.02683 A37 -0.00862 A38 -0.01978 A39 0.00486 A40 0.04261 A41 -0.16760 A42 0.00536 A43 0.13064 A44 -0.01319 A45 -0.00111 A46 0.12823 A47 0.01439 A48 -0.00518 A49 0.01348 A50 -0.00494 A51 -0.04077 A52 0.03226 A53 0.00679 A54 0.02438 A55 -0.22651 A56 -0.04506 A57 0.00690 A58 0.03584 A59 -0.00543 A60 0.00993 A61 -0.00223 A62 -0.01743 A63 0.13906 A64 -0.05276 A65 -0.14064 A66 0.05310 A67 0.02287 A68 0.00924 A69 0.00408 A70 -0.01111 A71 -0.00398 A72 -0.00515 A73 0.00674 A74 0.00362 A75 0.07206 A76 -0.07151 A77 -0.00365 A78 0.03121 A79 -0.04583 A80 0.01927 A81 -0.00047 A82 -0.01941 A83 0.01550 A84 -0.00040 A85 -0.00520 A86 0.00091 A87 0.00815 A88 0.02114 A89 0.01498 A90 -0.02041 A91 -0.02862 A92 0.00691 A93 0.00580 A94 0.14112 A95 -0.00734 A96 -0.06176 A97 -0.06076 A98 -0.01600 A99 0.00304 A100 -0.01861 A101 -0.01764 A102 -0.07958 A103 0.02942 A104 0.06125 A105 -0.00663 A106 0.01490 A107 -0.00306 A108 -0.05348 A109 0.01402 A110 0.04368 A111 -0.01026 A112 0.01009 A113 -0.02782 A114 0.05861 A115 -0.01512 A116 -0.03178 A117 0.01738 A118 -0.00113 A119 0.04755 A120 0.01356 A121 -0.01211 A122 -0.06731 A123 -0.01904 A124 0.03681 A125 0.00604 A126 -0.01273 A127 -0.15901 A128 -0.01388 A129 -0.01196 A130 0.04341 A131 -0.01339 A132 -0.00396 A133 -0.00844 A134 -0.00346 A135 0.02708 A136 -0.09115 A137 0.00443 A138 0.07699 A139 -0.05875 A140 0.04154 A141 0.01818 A142 0.01090 A143 0.04472 A144 -0.00227 A145 -0.06660 A146 0.00590 A147 0.00869 A148 0.09154 A149 -0.00044 A150 -0.01216 A151 -0.02076 A152 -0.06065 A153 0.00296 A154 -0.07497 A155 -0.03187 A156 0.01262 A157 0.01466 A158 0.04154 A159 -0.01136 A160 -0.02844 A161 0.00081 A162 0.23820 A163 -0.03006 A164 -0.05225 A165 -0.04637 D1 -0.05736 D2 -0.14396 D3 -0.05561 D4 -0.02090 D5 -0.10750 D6 -0.01915 D7 0.01206 D8 -0.07455 D9 0.01381 D10 0.02022 D11 0.04090 D12 -0.03215 D13 -0.01226 D14 0.02564 D15 0.02659 D16 -0.09220 D17 -0.05430 D18 -0.05335 D19 -0.04039 D20 -0.00249 D21 -0.00154 D22 0.01473 D23 0.08044 D24 0.01835 D25 0.06124 D26 0.09739 D27 0.06938 D28 -0.02012 D29 0.01604 D30 -0.01197 D31 -0.00108 D32 0.03507 D33 0.00706 D34 -0.09407 D35 -0.10920 D36 -0.04859 D37 0.05136 D38 0.03559 D39 0.04323 D40 0.01161 D41 -0.00417 D42 0.00347 D43 0.01333 D44 -0.00244 D45 0.00520 D46 -0.02132 D47 0.00924 D48 -0.00773 D49 0.00107 D50 0.08718 D51 -0.00954 D52 0.19300 D53 0.11191 D54 0.12502 D55 -0.01916 D56 -0.01304 D57 -0.04071 D58 0.08753 D59 0.04161 D60 0.05454 D61 0.01673 D62 -0.02919 D63 -0.01626 D64 0.02618 D65 -0.01975 D66 -0.00682 D67 -0.01137 D68 0.08522 D69 0.01404 D70 -0.01180 D71 0.08479 D72 0.01361 D73 -0.02651 D74 0.07009 D75 -0.00109 D76 0.00215 D77 0.01425 D78 0.02254 D79 -0.05029 D80 -0.00715 D81 0.05308 D82 0.00789 D83 -0.02330 D84 -0.00034 D85 -0.00496 D86 -0.09476 D87 -0.02854 D88 0.00182 D89 -0.00163 D90 -0.00573 D91 0.01595 D92 0.01250 D93 0.00840 D94 0.01199 D95 0.00854 D96 0.00444 D97 0.00771 D98 -0.01731 D99 0.00134 D100 0.09305 D101 0.05120 D102 0.07678 D103 -0.04133 D104 -0.01598 D105 -0.01611 D106 0.03702 D107 0.02767 D108 0.04605 D109 -0.01745 D110 -0.02680 D111 -0.00842 D112 -0.00984 D113 -0.01920 D114 -0.00082 D115 0.02165 D116 0.03514 D117 0.03153 D118 -0.03649 D119 -0.02299 D120 -0.02660 D121 -0.01923 D122 -0.00574 D123 -0.00934 D124 -0.00829 D125 -0.01732 D126 0.02075 D127 -0.03122 D128 -0.04025 D129 -0.00218 D130 -0.03271 D131 -0.04174 D132 -0.00367 D133 -0.01856 D134 -0.00514 D135 -0.01061 D136 -0.00975 D137 0.00368 D138 -0.00180 D139 -0.00733 D140 0.00609 D141 0.00062 D142 0.00529 D143 -0.00647 D144 -0.00189 D145 0.02248 D146 0.01072 D147 0.02197 D148 -0.00225 D149 -0.01401 D150 -0.00275 D151 0.01136 D152 -0.00040 D153 0.01086 D154 0.03531 D155 0.04985 D156 0.04094 D157 -0.02883 D158 -0.01428 D159 -0.02319 D160 -0.00462 D161 0.00993 D162 0.00101 D163 0.00114 D164 -0.01711 D165 0.00753 D166 0.00512 D167 0.04751 D168 0.00279 D169 0.00216 D170 0.04455 D171 -0.00017 D172 -0.00533 D173 0.03706 D174 -0.00766 D175 0.01308 D176 -0.00441 D177 -0.00115 D178 0.00994 D179 -0.00657 D180 -0.00158 D181 -0.07452 D182 -0.02932 D183 -0.07561 D184 0.02553 D185 -0.04346 D186 0.00422 D187 -0.02944 D188 -0.01502 D189 -0.00275 D190 -0.00030 D191 0.01412 D192 0.02640 D193 -0.03246 D194 -0.01803 D195 -0.00576 D196 0.02086 D197 -0.03266 D198 -0.03230 D199 0.06039 D200 0.00687 D201 0.00723 D202 0.02983 D203 -0.02369 D204 -0.02333 D205 0.01199 D206 0.00080 D207 0.01655 D208 0.01416 D209 0.06042 D210 0.02568 D211 -0.02096 D212 0.02529 D213 -0.00945 D214 -0.01095 D215 0.03530 D216 0.00056 D217 0.04082 D218 0.01006 D219 0.01374 D220 0.02483 D221 -0.00593 D222 -0.00225 D223 0.02574 D224 -0.00501 D225 -0.00133 D226 0.00932 D227 0.02845 D228 0.00301 D229 0.01446 D230 0.03359 D231 0.00814 D232 0.00696 D233 0.02608 D234 0.00064 D235 -0.01252 D236 -0.03551 D237 0.00069 D238 -0.02937 D239 0.01071 D240 -0.00746 D241 0.03492 D242 -0.00876 D243 0.00429 D244 0.00760 D245 -0.01708 D246 -0.00122 D247 -0.03343 D248 -0.05810 D249 -0.04224 D250 0.02225 D251 -0.00242 D252 0.01344 D253 0.08417 D254 0.05835 D255 0.06358 D256 0.02703 D257 0.02844 D258 0.05490 D259 -0.01187 D260 0.03322 D261 -0.01654 D262 -0.01263 D263 -0.01537 D264 -0.01995 Cosine: -0.094 < 0.840 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.90422 0.09578 Cosine: 0.999 > 0.970 Length: 0.948 GDIIS step was calculated using 2 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.03421750 RMS(Int)= 0.00122147 Iteration 2 RMS(Cart)= 0.00132717 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000713 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92638 0.00115 -0.00010 0.00170 0.00160 2.92798 R2 2.70627 -0.00012 0.00013 -0.00136 -0.00123 2.70504 R3 2.92216 0.00021 0.00018 -0.00229 -0.00212 2.92004 R4 2.08221 0.00009 0.00002 -0.00051 -0.00049 2.08172 R5 2.72267 -0.00065 -0.00002 -0.00007 -0.00009 2.72258 R6 2.89877 0.00026 0.00007 -0.00103 -0.00096 2.89781 R7 2.06352 0.00036 -0.00001 0.00011 0.00010 2.06362 R8 2.62984 0.00075 0.00008 -0.00032 -0.00024 2.62960 R9 2.89287 -0.00084 0.00017 -0.00265 -0.00249 2.89038 R10 2.70848 -0.00027 -0.00013 0.00175 0.00162 2.71009 R11 2.06488 0.00035 -0.00008 0.00134 0.00125 2.06613 R12 2.64933 0.00045 -0.00007 0.00068 0.00061 2.64994 R13 2.68096 -0.00095 0.00012 -0.00178 -0.00166 2.67930 R14 2.07213 0.00010 -0.00002 0.00036 0.00033 2.07246 R15 2.07457 0.00012 0.00000 -0.00005 -0.00005 2.07453 R16 2.69866 0.00041 -0.00009 0.00130 0.00120 2.69987 R17 2.95075 0.00012 0.00000 -0.00048 -0.00048 2.95027 R18 2.08275 -0.00023 0.00001 -0.00019 -0.00018 2.08257 R19 2.89125 -0.00145 0.00003 -0.00087 -0.00084 2.89041 R20 2.67676 0.00025 -0.00005 0.00117 0.00112 2.67787 R21 2.07575 0.00024 0.00007 -0.00096 -0.00090 2.07485 R22 1.83159 0.00000 0.00007 -0.00083 -0.00076 1.83083 R23 2.68751 0.00012 -0.00002 0.00008 0.00007 2.68757 R24 2.06258 -0.00007 0.00003 -0.00024 -0.00021 2.06237 R25 2.64867 0.00093 -0.00028 0.00361 0.00333 2.65199 R26 2.69878 0.00098 0.00013 -0.00128 -0.00115 2.69762 R27 2.88553 0.00030 -0.00001 0.00038 0.00038 2.88591 R28 2.68990 -0.00027 0.00001 -0.00003 -0.00002 2.68988 R29 2.07213 0.00043 0.00006 -0.00082 -0.00076 2.07137 R30 1.83841 -0.00003 -0.00002 0.00028 0.00026 1.83867 R31 2.71428 -0.00011 -0.00006 0.00098 0.00092 2.71520 R32 2.67597 -0.00116 0.00023 -0.00316 -0.00293 2.67304 R33 2.90183 0.00009 0.00004 -0.00035 -0.00030 2.90153 R34 2.07206 -0.00016 0.00003 -0.00031 -0.00028 2.07178 R35 2.91361 -0.00050 -0.00005 0.00064 0.00059 2.91420 R36 2.88379 0.00009 0.00005 -0.00063 -0.00058 2.88321 R37 2.07044 0.00021 -0.00001 0.00012 0.00011 2.07055 R38 2.87887 0.00018 -0.00010 0.00139 0.00129 2.88016 R39 2.68223 0.00001 0.00001 -0.00021 -0.00019 2.68204 R40 2.08127 -0.00014 -0.00001 0.00020 0.00019 2.08145 R41 1.83644 -0.00017 -0.00001 0.00013 0.00012 1.83655 R42 2.91296 0.00041 -0.00003 0.00019 0.00016 2.91312 R43 2.90529 0.00048 -0.00010 0.00096 0.00085 2.90614 R44 2.07107 0.00003 -0.00004 0.00049 0.00045 2.07152 R45 2.72483 -0.00089 0.00012 -0.00136 -0.00125 2.72358 R46 2.88511 0.00085 -0.00004 0.00016 0.00012 2.88523 R47 2.66887 0.00012 -0.00002 0.00034 0.00033 2.66920 R48 2.08863 -0.00024 -0.00005 0.00067 0.00061 2.08925 R49 2.70371 -0.00006 0.00003 -0.00031 -0.00028 2.70342 R50 2.08190 -0.00011 0.00002 -0.00036 -0.00034 2.08157 R51 2.69225 -0.00046 -0.00017 0.00211 0.00194 2.69419 R52 2.07672 0.00022 0.00002 -0.00028 -0.00026 2.07646 R53 2.08491 -0.00034 0.00004 -0.00068 -0.00065 2.08427 R54 1.83786 -0.00005 -0.00000 0.00010 0.00010 1.83795 R55 2.71939 0.00011 0.00015 -0.00162 -0.00147 2.71791 R56 2.87806 0.00007 -0.00016 0.00232 0.00216 2.88022 R57 2.07749 0.00002 0.00001 -0.00022 -0.00021 2.07729 R58 2.90997 0.00035 -0.00009 0.00089 0.00080 2.91078 R59 2.69048 0.00048 0.00010 -0.00096 -0.00086 2.68963 R60 2.06949 0.00016 0.00003 -0.00030 -0.00027 2.06922 R61 2.92744 -0.00015 -0.00012 0.00184 0.00172 2.92916 R62 2.86437 -0.00055 -0.00003 0.00036 0.00033 2.86470 R63 2.06781 -0.00010 0.00001 0.00018 0.00019 2.06800 R64 2.88847 0.00113 -0.00007 0.00148 0.00141 2.88989 R65 2.71346 0.00061 0.00011 -0.00119 -0.00107 2.71238 R66 2.06597 -0.00028 -0.00003 0.00043 0.00040 2.06636 R67 1.83917 -0.00016 -0.00003 0.00046 0.00042 1.83959 R68 1.82979 -0.00009 -0.00001 0.00016 0.00015 1.82994 R69 1.82911 0.00042 -0.00001 0.00045 0.00045 1.82956 R70 2.64508 0.00006 0.00011 -0.00169 -0.00158 2.64350 R71 2.67470 0.00007 0.00007 -0.00030 -0.00023 2.67447 R72 2.08205 0.00004 -0.00005 0.00052 0.00047 2.08252 R73 2.07653 -0.00006 0.00003 -0.00050 -0.00047 2.07606 R74 2.89509 0.00072 -0.00002 0.00060 0.00058 2.89567 R75 2.67571 -0.00240 0.00003 -0.00006 -0.00003 2.67568 R76 2.07829 -0.00065 0.00003 -0.00035 -0.00032 2.07797 R77 1.83683 -0.00029 -0.00007 0.00092 0.00085 1.83769 R78 2.67284 -0.00072 -0.00000 -0.00010 -0.00010 2.67273 R79 2.08933 0.00005 0.00005 -0.00112 -0.00107 2.08827 R80 2.70892 0.00010 0.00015 -0.00159 -0.00144 2.70748 R81 2.07813 0.00009 -0.00003 0.00025 0.00022 2.07835 R82 2.07238 0.00006 0.00000 -0.00009 -0.00009 2.07228 R83 1.83863 -0.00061 -0.00002 0.00039 0.00037 1.83900 R84 2.68857 0.00035 -0.00019 0.00295 0.00276 2.69133 R85 2.07362 -0.00022 0.00005 -0.00064 -0.00059 2.07303 R86 1.85230 0.00005 0.00002 -0.00027 -0.00025 1.85205 R87 1.83519 0.00110 -0.00005 0.00049 0.00044 1.83563 R88 1.84748 -0.00007 0.00003 -0.00017 -0.00014 1.84734 R89 1.83094 -0.00014 -0.00002 0.00040 0.00038 1.83132 R90 1.83417 -0.00020 0.00002 -0.00025 -0.00023 1.83394 A1 1.81741 0.00236 0.00004 -0.00052 -0.00046 1.81695 A2 1.99573 -0.00039 0.00025 -0.00321 -0.00298 1.99275 A3 1.92254 -0.00005 -0.00006 0.00096 0.00089 1.92344 A4 1.93248 -0.00139 0.00002 0.00029 0.00031 1.93279 A5 1.91228 -0.00031 -0.00019 0.00193 0.00174 1.91402 A6 1.88242 -0.00019 -0.00007 0.00071 0.00065 1.88307 A7 1.98845 -0.00040 0.00001 0.00136 0.00136 1.98980 A8 1.98560 0.00013 0.00022 -0.00325 -0.00303 1.98256 A9 1.89148 0.00068 0.00002 -0.00041 -0.00039 1.89109 A10 1.77009 -0.00050 -0.00033 0.00480 0.00448 1.77456 A11 1.90674 -0.00030 -0.00005 -0.00042 -0.00045 1.90629 A12 1.91825 0.00031 0.00011 -0.00193 -0.00183 1.91642 A13 2.07876 -0.00513 -0.00003 -0.00083 -0.00086 2.07791 A14 1.97103 0.00023 0.00037 -0.00519 -0.00486 1.96617 A15 1.92095 -0.00024 0.00016 -0.00283 -0.00268 1.91827 A16 1.86545 0.00003 0.00012 -0.00180 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0.00020 0.00149 -0.01722 -0.01573 1.23108 D125 -0.87427 0.00020 0.00117 -0.01232 -0.01115 -0.88542 D126 -2.94439 -0.00020 0.00144 -0.01629 -0.01484 -2.95923 D127 -2.80785 0.00053 0.00163 -0.01870 -0.01707 -2.82492 D128 1.35426 0.00053 0.00131 -0.01380 -0.01249 1.34177 D129 -0.71586 0.00014 0.00158 -0.01777 -0.01619 -0.73204 D130 -0.75887 0.00045 0.00167 -0.01951 -0.01784 -0.77670 D131 -2.87994 0.00046 0.00134 -0.01461 -0.01326 -2.89320 D132 1.33313 0.00006 0.00162 -0.01858 -0.01696 1.31617 D133 1.16049 0.00033 -0.00003 -0.00082 -0.00085 1.15964 D134 -3.02890 0.00012 0.00001 -0.00135 -0.00135 -3.03025 D135 -0.95803 0.00016 -0.00009 -0.00012 -0.00021 -0.95824 D136 -3.02524 0.00019 0.00002 -0.00049 -0.00047 -3.02571 D137 -0.93145 -0.00002 0.00006 -0.00102 -0.00097 -0.93242 D138 1.13942 0.00002 -0.00004 0.00020 0.00017 1.13959 D139 -0.89378 0.00012 0.00000 -0.00078 -0.00078 -0.89456 D140 1.20001 -0.00009 0.00004 -0.00132 -0.00128 1.19873 D141 -3.01231 -0.00005 -0.00005 -0.00009 -0.00014 -3.01245 D142 2.99737 -0.00019 -0.00033 0.00508 0.00475 3.00212 D143 0.87658 0.00018 -0.00034 0.00445 0.00412 0.88070 D144 -1.22768 0.00005 -0.00035 0.00538 0.00503 -1.22265 D145 -3.04143 -0.00034 -0.00061 0.00801 0.00741 -3.03402 D146 1.14419 -0.00046 -0.00065 0.00857 0.00793 1.15212 D147 -0.95502 -0.00048 -0.00063 0.00779 0.00716 -0.94786 D148 -0.93808 0.00016 -0.00073 0.00938 0.00866 -0.92942 D149 -3.03564 0.00004 -0.00077 0.00995 0.00918 -3.02647 D150 1.14833 0.00002 -0.00075 0.00917 0.00842 1.15675 D151 1.18620 0.00004 -0.00074 0.00912 0.00838 1.19458 D152 -0.91136 -0.00008 -0.00078 0.00968 0.00890 -0.90246 D153 -3.01057 -0.00010 -0.00076 0.00891 0.00814 -3.00244 D154 2.95154 -0.00058 0.00118 -0.01439 -0.01321 2.93833 D155 -1.14078 -0.00062 0.00123 -0.01567 -0.01443 -1.15522 D156 0.87230 -0.00059 0.00136 -0.01656 -0.01520 0.85710 D157 0.89847 0.00038 0.00114 -0.01496 -0.01383 0.88464 D158 3.08932 0.00034 0.00119 -0.01624 -0.01505 3.07428 D159 -1.18077 0.00038 0.00132 -0.01713 -0.01582 -1.19659 D160 -1.20667 -0.00002 0.00113 -0.01437 -0.01324 -1.21991 D161 0.98419 -0.00006 0.00119 -0.01565 -0.01446 0.96973 D162 2.99728 -0.00003 0.00131 -0.01655 -0.01523 2.98205 D163 0.98714 0.00000 -0.00133 0.01704 0.01570 1.00283 D164 3.08880 0.00054 -0.00166 0.02139 0.01973 3.10852 D165 -1.12031 -0.00004 -0.00136 0.01713 0.01577 -1.10454 D166 -1.04600 -0.00008 -0.00092 0.01203 0.01112 -1.03488 D167 3.04443 -0.00062 -0.00073 0.00896 0.00823 3.05266 D168 1.04168 -0.00008 -0.00103 0.01263 0.01160 1.05328 D169 3.10853 -0.00006 -0.00089 0.01140 0.01052 3.11905 D170 0.91578 -0.00060 -0.00071 0.00833 0.00763 0.92340 D171 -1.08697 -0.00006 -0.00101 0.01200 0.01099 -1.07598 D172 0.97439 0.00001 -0.00092 0.01193 0.01102 0.98541 D173 -1.21836 -0.00053 -0.00074 0.00887 0.00813 -1.21023 D174 3.06207 0.00001 -0.00103 0.01253 0.01150 3.07357 D175 -2.77106 0.00001 0.00054 -0.00986 -0.00931 -2.78037 D176 -0.66191 -0.00001 0.00035 -0.00719 -0.00685 -0.66876 D177 1.45397 -0.00002 0.00042 -0.00837 -0.00795 1.44601 D178 -1.51909 -0.00008 -0.00011 -0.00068 -0.00080 -1.51989 D179 2.71253 -0.00006 -0.00016 -0.00028 -0.00044 2.71209 D180 0.64907 0.00001 -0.00008 -0.00139 -0.00148 0.64759 D181 -2.84102 0.00083 0.00512 -0.06581 -0.06069 -2.90171 D182 -0.73674 0.00030 0.00537 -0.06978 -0.06440 -0.80115 D183 1.35695 0.00084 0.00517 -0.06695 -0.06179 1.29517 D184 1.01205 -0.00044 -0.00012 0.00216 0.00204 1.01409 D185 -3.09903 0.00057 -0.00022 0.00367 0.00345 -3.09558 D186 -1.06126 -0.00003 -0.00008 0.00200 0.00192 -1.05934 D187 0.91929 0.00040 0.00011 0.00044 0.00055 0.91985 D188 3.03126 0.00031 0.00026 -0.00182 -0.00156 3.02970 D189 -1.22433 0.00010 0.00030 -0.00194 -0.00164 -1.22598 D190 -1.20994 -0.00001 0.00023 -0.00060 -0.00036 -1.21031 D191 0.90202 -0.00010 0.00037 -0.00286 -0.00248 0.89954 D192 2.92961 -0.00031 0.00041 -0.00297 -0.00256 2.92705 D193 3.01979 0.00035 0.00009 0.00131 0.00140 3.02118 D194 -1.15143 0.00026 0.00024 -0.00095 -0.00072 -1.15215 D195 0.87616 0.00005 0.00027 -0.00107 -0.00080 0.87536 D196 -0.86665 -0.00031 -0.00079 0.01110 0.01033 -0.85632 D197 -3.05443 0.00023 -0.00088 0.01230 0.01142 -3.04301 D198 1.16801 0.00044 -0.00089 0.01206 0.01117 1.17918 D199 -3.06720 -0.00054 -0.00060 0.00997 0.00939 -3.05781 D200 1.02821 0.00001 -0.00069 0.01117 0.01048 1.03868 D201 -1.03254 0.00022 -0.00070 0.01093 0.01023 -1.02231 D202 1.20562 -0.00033 -0.00090 0.01285 0.01196 1.21758 D203 -0.98216 0.00022 -0.00099 0.01405 0.01305 -0.96911 D204 -3.04291 0.00043 -0.00100 0.01381 0.01280 -3.03010 D205 -1.23650 -0.00031 -0.00769 0.09666 0.08898 -1.14752 D206 0.95012 -0.00017 -0.00796 0.09976 0.09179 1.04191 D207 3.00088 -0.00034 -0.00778 0.09757 0.08979 3.09067 D208 -0.92885 -0.00009 0.00033 -0.00525 -0.00491 -0.93376 D209 -3.11959 -0.00092 0.00047 -0.00813 -0.00766 -3.12725 D210 1.10958 -0.00033 0.00022 -0.00403 -0.00380 1.10578 D211 -2.99271 0.00052 0.00044 -0.00641 -0.00597 -2.99867 D212 1.09974 -0.00032 0.00058 -0.00929 -0.00871 1.09103 D213 -0.95428 0.00027 0.00033 -0.00518 -0.00485 -0.95913 D214 1.18978 0.00025 0.00043 -0.00650 -0.00608 1.18370 D215 -1.00096 -0.00059 0.00057 -0.00938 -0.00882 -1.00978 D216 -3.05498 0.00000 0.00032 -0.00528 -0.00496 -3.05994 D217 1.23813 -0.00063 0.00045 -0.00396 -0.00351 1.23462 D218 -0.87619 -0.00018 0.00037 -0.00281 -0.00243 -0.87862 D219 -2.94696 -0.00029 0.00036 -0.00294 -0.00257 -2.94954 D220 -2.93832 -0.00047 0.00042 -0.00406 -0.00364 -2.94196 D221 1.23055 -0.00001 0.00034 -0.00290 -0.00257 1.22798 D222 -0.84023 -0.00013 0.00033 -0.00304 -0.00271 -0.84293 D223 -0.84272 -0.00029 0.00026 -0.00128 -0.00103 -0.84375 D224 -2.95704 0.00017 0.00018 -0.00013 0.00004 -2.95700 D225 1.25537 0.00005 0.00017 -0.00026 -0.00009 1.25527 D226 0.99040 0.00014 0.00088 -0.01001 -0.00914 0.98126 D227 -3.11566 -0.00023 0.00053 -0.00397 -0.00345 -3.11911 D228 -1.04529 0.00012 0.00087 -0.00922 -0.00836 -1.05365 D229 -3.12218 -0.00002 0.00071 -0.00804 -0.00734 -3.12951 D230 -0.94505 -0.00039 0.00036 -0.00200 -0.00164 -0.94669 D231 1.12532 -0.00004 0.00070 -0.00725 -0.00655 1.11877 D232 -1.08864 0.00005 0.00091 -0.00972 -0.00881 -1.09745 D233 1.08848 -0.00032 0.00055 -0.00367 -0.00311 1.08537 D234 -3.12433 0.00003 0.00089 -0.00892 -0.00803 -3.13235 D235 1.33540 0.00029 0.00181 -0.02066 -0.01886 1.31654 D236 -0.82332 0.00054 0.00205 -0.02410 -0.02204 -0.84536 D237 -2.90389 0.00020 0.00202 -0.02373 -0.02171 -2.92560 D238 -1.00130 0.00023 0.00048 -0.00632 -0.00584 -1.00714 D239 1.09375 0.00000 0.00071 -0.00904 -0.00834 1.08541 D240 -3.09160 0.00007 0.00062 -0.00814 -0.00752 -3.09913 D241 3.10145 -0.00040 -0.00208 0.02524 0.02316 3.12461 D242 1.03344 -0.00009 -0.00241 0.02954 0.02712 1.06056 D243 -1.06984 0.00001 -0.00236 0.02898 0.02663 -1.04322 D244 0.90188 0.00004 0.00002 -0.00127 -0.00126 0.90063 D245 -1.26645 0.00032 -0.00017 0.00110 0.00092 -1.26553 D246 2.93957 0.00005 -0.00014 0.00082 0.00067 2.94024 D247 3.09909 0.00051 -0.00009 -0.00056 -0.00065 3.09844 D248 0.93076 0.00080 -0.00028 0.00181 0.00153 0.93229 D249 -1.14641 0.00053 -0.00025 0.00153 0.00128 -1.14513 D250 -1.15433 -0.00029 0.00008 -0.00198 -0.00190 -1.15623 D251 2.96052 -0.00000 -0.00011 0.00039 0.00028 2.96080 D252 0.88335 -0.00027 -0.00008 0.00011 0.00003 0.88339 D253 1.47736 -0.00116 0.00240 -0.02494 -0.02254 1.45482 D254 -0.70505 -0.00079 0.00247 -0.02565 -0.02317 -0.72822 D255 -2.72949 -0.00091 0.00237 -0.02458 -0.02220 -2.75169 D256 1.86860 -0.00044 0.00385 -0.06035 -0.05651 1.81208 D257 -0.27872 -0.00036 0.00410 -0.06408 -0.05998 -0.33869 D258 -2.35600 -0.00074 0.00398 -0.06254 -0.05857 -2.41456 D259 -2.94765 0.00004 -0.00013 -0.00161 -0.00174 -2.94939 D260 -0.84985 -0.00045 -0.00001 -0.00329 -0.00330 -0.85314 D261 1.25888 0.00006 -0.00017 -0.00113 -0.00130 1.25758 D262 1.08836 0.00006 -0.00292 0.03922 0.03630 1.12466 D263 -3.03522 0.00011 -0.00274 0.03680 0.03406 -3.00116 D264 -0.95795 0.00026 -0.00279 0.03761 0.03482 -0.92313 Item Value Threshold Converged? Maximum Force 0.005132 0.002500 NO RMS Force 0.000693 0.001667 YES Maximum Displacement 0.268465 0.010000 NO RMS Displacement 0.034125 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042591 0.717757 -1.638565 2 6 0 0.739266 -0.609928 -1.475305 3 8 0 -0.856731 0.789887 -0.463402 4 6 0 0.854814 1.969777 -1.760261 5 8 0 1.984489 -0.649666 -2.198868 6 6 0 0.006976 -1.828157 -2.050762 7 6 0 -1.892874 1.717468 -0.414985 8 6 0 2.105647 1.718291 -2.603831 9 8 0 0.090524 3.070688 -2.270709 10 6 0 2.826589 0.467192 -2.099365 11 8 0 -1.268896 -2.061121 -1.477955 12 8 0 -2.946150 1.015832 0.247981 13 6 0 -1.508523 3.023861 0.348567 14 8 0 2.956657 2.850414 -2.650361 15 8 0 3.229581 0.767010 -0.768814 16 6 0 -1.431067 -3.231523 -0.720777 17 6 0 -4.182893 1.706692 0.424034 18 6 0 -2.668216 3.495423 1.223179 19 8 0 -0.343940 2.811847 1.139089 20 6 0 4.002135 -0.219610 -0.065819 21 8 0 -1.227839 -3.044250 0.666477 22 6 0 -2.855108 -3.754140 -0.958476 23 6 0 -3.997144 3.234320 0.524106 24 6 0 -5.200034 1.302674 -0.639004 25 8 0 -2.475627 4.874337 1.498576 26 6 0 3.769007 0.045982 1.434684 27 6 0 5.493843 -0.104725 -0.421674 28 6 0 -2.124138 -2.110055 1.299840 29 6 0 -3.848640 -2.737871 -0.400617 30 8 0 -3.070713 -3.989454 -2.334427 31 8 0 -5.017478 3.833648 1.328042 32 8 0 -5.604882 -0.036736 -0.365666 33 8 0 4.616746 -0.803909 2.226904 34 6 0 2.338816 -0.204064 1.898422 35 6 0 6.360152 -0.951363 0.529793 36 8 0 5.754379 -0.430351 -1.782498 37 6 0 -3.599709 -2.538260 1.094987 38 6 0 -1.770571 -2.093603 2.773875 39 8 0 -5.198005 -3.122847 -0.702585 40 6 0 5.990269 -0.680916 1.992004 41 8 0 1.933458 -1.502613 1.507985 42 8 0 7.746081 -0.765374 0.307515 43 8 0 -4.503857 -1.628456 1.690937 44 8 0 -0.504809 -1.446076 2.950744 45 8 0 6.496904 0.617014 2.286991 46 1 0 -0.684929 0.673588 -2.532419 47 1 0 0.936004 -0.764606 -0.412348 48 1 0 1.158271 2.240643 -0.745392 49 1 0 0.657231 -2.701401 -1.919013 50 1 0 -0.133698 -1.676343 -3.128868 51 1 0 -2.208645 1.994459 -1.433842 52 1 0 1.818016 1.525392 -3.645744 53 1 0 0.477565 3.348156 -3.114422 54 1 0 3.699855 0.234613 -2.711232 55 1 0 -1.312986 3.793849 -0.406656 56 1 0 3.335726 2.932085 -1.757990 57 1 0 -0.690267 -3.983651 -1.016537 58 1 0 -4.563983 1.374664 1.396177 59 1 0 -2.652573 2.906359 2.153753 60 1 0 -0.161536 3.666838 1.563629 61 1 0 3.626094 -1.220816 -0.306312 62 1 0 -2.948065 -4.694027 -0.383775 63 1 0 -3.980526 3.707169 -0.470619 64 1 0 -4.747818 1.385929 -1.636982 65 1 0 -6.069606 1.979759 -0.595487 66 1 0 -3.288708 5.170053 1.942884 67 1 0 4.014051 1.097938 1.638884 68 1 0 5.786106 0.945846 -0.322334 69 1 0 -1.980473 -1.109124 0.881420 70 1 0 -3.706550 -1.788199 -0.923698 71 1 0 -4.038181 -3.984301 -2.442249 72 1 0 -5.781236 4.035498 0.767993 73 1 0 -6.078397 -0.410838 -1.122746 74 1 0 2.330479 -0.094073 2.994909 75 1 0 1.684857 0.573988 1.481401 76 1 0 6.145246 -2.013776 0.344742 77 1 0 5.551528 -1.373539 -1.904685 78 1 0 -3.739683 -3.511641 1.599074 79 1 0 -1.732038 -3.128111 3.145233 80 1 0 -2.556606 -1.547852 3.309455 81 1 0 -5.431740 -3.853219 -0.103458 82 1 0 6.459589 -1.426819 2.645286 83 1 0 1.018975 -1.632213 1.835771 84 1 0 7.996369 0.034536 0.798499 85 1 0 -4.900077 -1.083536 0.982616 86 1 0 -0.214831 -1.598385 3.862803 87 1 0 6.392030 0.765187 3.240342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1015524 0.0473388 0.0411733 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6959.3030112433 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.32801136 A.U. after 11 cycles Convg = 0.4657D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006292895 RMS 0.000803835 Step number 68 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 4.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -118.69569 -0.00160 0.00178 0.00261 0.00287 Eigenvalues --- 0.00315 0.00339 0.00402 0.00465 0.00497 Eigenvalues --- 0.00547 0.00680 0.00700 0.00747 0.00811 Eigenvalues --- 0.00949 0.01002 0.01075 0.01144 0.01203 Eigenvalues --- 0.01285 0.01305 0.01327 0.01332 0.01383 Eigenvalues --- 0.01398 0.01473 0.01525 0.01653 0.01787 Eigenvalues --- 0.01990 0.02363 0.02517 0.02650 0.02831 Eigenvalues --- 0.02966 0.03024 0.03071 0.03118 0.03314 Eigenvalues --- 0.03437 0.03684 0.04122 0.04145 0.04253 Eigenvalues --- 0.04353 0.04452 0.04527 0.04598 0.04605 Eigenvalues --- 0.04637 0.04671 0.04752 0.04837 0.04848 Eigenvalues --- 0.04904 0.04951 0.04995 0.05032 0.05083 Eigenvalues --- 0.05183 0.05249 0.05270 0.05348 0.05421 Eigenvalues --- 0.05548 0.05620 0.05697 0.05780 0.05864 Eigenvalues --- 0.05928 0.05969 0.06007 0.06050 0.06098 Eigenvalues --- 0.06216 0.06266 0.06410 0.06462 0.06543 Eigenvalues --- 0.06605 0.06664 0.06776 0.06884 0.06938 Eigenvalues --- 0.06953 0.07110 0.07135 0.07183 0.07287 Eigenvalues --- 0.07347 0.07395 0.07622 0.07706 0.08054 Eigenvalues --- 0.08112 0.08361 0.08705 0.08976 0.09024 Eigenvalues --- 0.09475 0.09750 0.10402 0.10455 0.10675 Eigenvalues --- 0.10976 0.11118 0.11226 0.11383 0.11624 Eigenvalues --- 0.11836 0.11888 0.12678 0.13266 0.13676 Eigenvalues --- 0.13828 0.13881 0.14039 0.14811 0.15122 Eigenvalues --- 0.15371 0.15572 0.15877 0.15994 0.16001 Eigenvalues --- 0.16014 0.16042 0.16071 0.16111 0.16207 Eigenvalues --- 0.16348 0.16378 0.16538 0.16699 0.17020 Eigenvalues --- 0.17164 0.17175 0.17282 0.17763 0.17943 Eigenvalues --- 0.18362 0.18577 0.18682 0.19115 0.19475 Eigenvalues --- 0.19695 0.19847 0.19913 0.20113 0.20455 Eigenvalues --- 0.21064 0.21362 0.21824 0.22409 0.22458 Eigenvalues --- 0.23372 0.23997 0.24557 0.25216 0.25677 Eigenvalues --- 0.26095 0.26307 0.26596 0.26671 0.26895 Eigenvalues --- 0.26964 0.27054 0.27130 0.27400 0.27656 Eigenvalues --- 0.27687 0.27799 0.28022 0.28497 0.28823 Eigenvalues --- 0.29303 0.30393 0.32039 0.32185 0.33914 Eigenvalues --- 0.34049 0.34191 0.34206 0.34261 0.34284 Eigenvalues --- 0.34294 0.34316 0.34322 0.34338 0.34373 Eigenvalues --- 0.34398 0.34412 0.34430 0.34446 0.34499 Eigenvalues --- 0.34515 0.34537 0.34586 0.34603 0.34613 Eigenvalues --- 0.34634 0.34690 0.34756 0.34794 0.34917 Eigenvalues --- 0.34952 0.35317 0.36300 0.36628 0.37626 Eigenvalues --- 0.37810 0.37976 0.38032 0.38465 0.38895 Eigenvalues --- 0.39040 0.39146 0.39415 0.40044 0.40638 Eigenvalues --- 0.41028 0.41221 0.41233 0.41394 0.41511 Eigenvalues --- 0.41756 0.41798 0.42107 0.42195 0.42535 Eigenvalues --- 0.42756 0.43523 0.43957 0.47522 0.49556 Eigenvalues --- 0.50495 0.51052 0.51129 0.51197 0.51224 Eigenvalues --- 0.51333 0.51358 0.51382 0.51413 0.51471 Eigenvalues --- 0.51734 0.51769 0.51840 0.53846 0.56110 Eigenvalues --- 0.70417 0.88785 2.46956 7.56571 14.97214 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 118.695694 Eigenvector: 1 R1 -0.03237 R2 0.03374 R3 -0.01297 R4 -0.01696 R5 -0.00516 R6 -0.03549 R7 -0.01391 R8 0.01522 R9 0.02611 R10 0.01189 R11 -0.01791 R12 -0.06539 R13 0.01619 R14 -0.00637 R15 -0.00376 R16 -0.03607 R17 -0.00776 R18 0.01534 R19 0.06730 R20 0.03023 R21 -0.00978 R22 -0.00292 R23 -0.03157 R24 0.02064 R25 -0.10153 R26 -0.03538 R27 -0.04029 R28 0.00984 R29 -0.01289 R30 0.00311 R31 -0.02440 R32 0.07582 R33 -0.01320 R34 0.01052 R35 0.01798 R36 0.01918 R37 -0.01756 R38 -0.04033 R39 -0.00519 R40 0.01161 R41 0.00439 R42 -0.03526 R43 -0.07419 R44 -0.00769 R45 0.03990 R46 -0.03214 R47 -0.00319 R48 0.00651 R49 0.00683 R50 0.01260 R51 -0.01640 R52 -0.00401 R53 0.02507 R54 0.00078 R55 0.01929 R56 0.01613 R57 -0.00218 R58 -0.01520 R59 0.02320 R60 -0.00686 R61 -0.02330 R62 0.02221 R63 0.01692 R64 -0.02617 R65 -0.04434 R66 0.01197 R67 -0.00503 R68 0.00295 R69 -0.01519 R70 0.01848 R71 0.06168 R72 -0.01203 R73 0.00543 R74 -0.03236 R75 0.15125 R76 0.03695 R77 0.00756 R78 0.06317 R79 -0.01724 R80 0.08010 R81 -0.01282 R82 -0.00642 R83 0.04105 R84 -0.02385 R85 0.01608 R86 0.02891 R87 -0.11055 R88 -0.00463 R89 0.00716 R90 0.01384 A1 -0.11083 A2 -0.00212 A3 0.01166 A4 0.09151 A5 -0.01253 A6 0.01948 A7 0.04075 A8 0.01785 A9 -0.01870 A10 0.03526 A11 -0.00930 A12 -0.06797 A13 0.23807 A14 0.00441 A15 0.01854 A16 -0.02090 A17 0.01548 A18 -0.02259 A19 0.00275 A20 -0.04711 A21 -0.09838 A22 -0.03252 A23 0.10368 A24 0.04134 A25 -0.00067 A26 -0.00712 A27 -0.07811 A28 0.02683 A29 0.02285 A30 0.01697 A31 -0.01143 A32 0.01963 A33 -0.02418 A34 -0.00226 A35 0.02816 A36 0.02760 A37 -0.00870 A38 -0.01969 A39 0.00440 A40 0.04344 A41 -0.16814 A42 0.00488 A43 0.13015 A44 -0.01331 A45 -0.00018 A46 0.12615 A47 0.01378 A48 -0.00507 A49 0.01359 A50 -0.00470 A51 -0.04086 A52 0.03200 A53 0.00679 A54 0.02548 A55 -0.22644 A56 -0.04477 A57 0.00669 A58 0.03571 A59 -0.00540 A60 0.00925 A61 -0.00154 A62 -0.01750 A63 0.13958 A64 -0.05310 A65 -0.14108 A66 0.05321 A67 0.02292 A68 0.00892 A69 0.00431 A70 -0.01099 A71 -0.00417 A72 -0.00491 A73 0.00667 A74 0.00357 A75 0.07167 A76 -0.07134 A77 -0.00369 A78 0.03162 A79 -0.04594 A80 0.01920 A81 0.00035 A82 -0.02023 A83 0.01558 A84 0.00001 A85 -0.00449 A86 0.00074 A87 0.00794 A88 0.02147 A89 0.01473 A90 -0.02037 A91 -0.02854 A92 0.00669 A93 0.00583 A94 0.14148 A95 -0.00723 A96 -0.06186 A97 -0.06049 A98 -0.01620 A99 0.00299 A100 -0.01878 A101 -0.01798 A102 -0.07974 A103 0.02946 A104 0.06189 A105 -0.00667 A106 0.01484 A107 -0.00315 A108 -0.05424 A109 0.01427 A110 0.04440 A111 -0.01047 A112 0.01020 A113 -0.02816 A114 0.05831 A115 -0.01490 A116 -0.03115 A117 0.01734 A118 -0.00121 A119 0.04771 A120 0.01347 A121 -0.01195 A122 -0.06737 A123 -0.01927 A124 0.03692 A125 0.00602 A126 -0.01270 A127 -0.15796 A128 -0.01405 A129 -0.01080 A130 0.04336 A131 -0.01377 A132 -0.00432 A133 -0.00885 A134 -0.00334 A135 0.02676 A136 -0.09134 A137 0.00470 A138 0.07747 A139 -0.05865 A140 0.04124 A141 0.01821 A142 0.01057 A143 0.04463 A144 -0.00195 A145 -0.06610 A146 0.00576 A147 0.00847 A148 0.09178 A149 -0.00026 A150 -0.01221 A151 -0.02088 A152 -0.06078 A153 0.00300 A154 -0.07482 A155 -0.03211 A156 0.01250 A157 0.01473 A158 0.04211 A159 -0.01138 A160 -0.02865 A161 0.00066 A162 0.23817 A163 -0.02984 A164 -0.05298 A165 -0.04673 D1 -0.05775 D2 -0.14477 D3 -0.05614 D4 -0.02085 D5 -0.10788 D6 -0.01925 D7 0.01185 D8 -0.07518 D9 0.01345 D10 0.01940 D11 0.04016 D12 -0.03254 D13 -0.01242 D14 0.02520 D15 0.02644 D16 -0.09145 D17 -0.05383 D18 -0.05259 D19 -0.04047 D20 -0.00285 D21 -0.00161 D22 0.01500 D23 0.08165 D24 0.01822 D25 0.05932 D26 0.09704 D27 0.06848 D28 -0.02260 D29 0.01512 D30 -0.01344 D31 -0.00232 D32 0.03540 D33 0.00685 D34 -0.09485 D35 -0.10993 D36 -0.04939 D37 0.05170 D38 0.03570 D39 0.04347 D40 0.01194 D41 -0.00406 D42 0.00372 D43 0.01345 D44 -0.00255 D45 0.00523 D46 -0.02224 D47 0.00852 D48 -0.00849 D49 0.00014 D50 0.08610 D51 -0.01049 D52 0.19244 D53 0.11014 D54 0.12421 D55 -0.01976 D56 -0.01292 D57 -0.04090 D58 0.08688 D59 0.04095 D60 0.05402 D61 0.01678 D62 -0.02915 D63 -0.01608 D64 0.02598 D65 -0.01994 D66 -0.00687 D67 -0.01093 D68 0.08643 D69 0.01432 D70 -0.01203 D71 0.08533 D72 0.01322 D73 -0.02627 D74 0.07109 D75 -0.00102 D76 0.00239 D77 0.01493 D78 0.02296 D79 -0.05167 D80 -0.00823 D81 0.05234 D82 0.00487 D83 -0.02618 D84 -0.00245 D85 -0.00562 D86 -0.09562 D87 -0.02892 D88 0.00151 D89 -0.00166 D90 -0.00587 D91 0.01564 D92 0.01247 D93 0.00826 D94 0.01187 D95 0.00870 D96 0.00449 D97 0.00776 D98 -0.01719 D99 0.00109 D100 0.09352 D101 0.05126 D102 0.07685 D103 -0.04128 D104 -0.01613 D105 -0.01669 D106 0.03642 D107 0.02748 D108 0.04585 D109 -0.01779 D110 -0.02674 D111 -0.00837 D112 -0.01062 D113 -0.01956 D114 -0.00119 D115 0.02204 D116 0.03538 D117 0.03188 D118 -0.03653 D119 -0.02318 D120 -0.02669 D121 -0.01916 D122 -0.00582 D123 -0.00932 D124 -0.00819 D125 -0.01729 D126 0.02094 D127 -0.03108 D128 -0.04018 D129 -0.00195 D130 -0.03273 D131 -0.04183 D132 -0.00361 D133 -0.01839 D134 -0.00504 D135 -0.01058 D136 -0.00962 D137 0.00373 D138 -0.00180 D139 -0.00726 D140 0.00608 D141 0.00055 D142 0.00508 D143 -0.00633 D144 -0.00186 D145 0.02234 D146 0.01020 D147 0.02163 D148 -0.00198 D149 -0.01412 D150 -0.00269 D151 0.01162 D152 -0.00052 D153 0.01091 D154 0.03514 D155 0.04987 D156 0.04087 D157 -0.02880 D158 -0.01408 D159 -0.02307 D160 -0.00470 D161 0.01003 D162 0.00103 D163 0.00100 D164 -0.01690 D165 0.00743 D166 0.00509 D167 0.04745 D168 0.00265 D169 0.00215 D170 0.04451 D171 -0.00030 D172 -0.00541 D173 0.03695 D174 -0.00785 D175 0.01343 D176 -0.00457 D177 -0.00120 D178 0.01001 D179 -0.00681 D180 -0.00159 D181 -0.07458 D182 -0.02945 D183 -0.07578 D184 0.02542 D185 -0.04349 D186 0.00429 D187 -0.02945 D188 -0.01487 D189 -0.00260 D190 -0.00036 D191 0.01422 D192 0.02649 D193 -0.03260 D194 -0.01802 D195 -0.00575 D196 0.02083 D197 -0.03294 D198 -0.03225 D199 0.06075 D200 0.00699 D201 0.00768 D202 0.02989 D203 -0.02387 D204 -0.02318 D205 0.01162 D206 0.00042 D207 0.01615 D208 0.01430 D209 0.06017 D210 0.02563 D211 -0.02058 D212 0.02529 D213 -0.00925 D214 -0.01080 D215 0.03507 D216 0.00052 D217 0.04067 D218 0.01001 D219 0.01356 D220 0.02463 D221 -0.00603 D222 -0.00248 D223 0.02583 D224 -0.00483 D225 -0.00128 D226 0.00967 D227 0.02861 D228 0.00321 D229 0.01470 D230 0.03363 D231 0.00823 D232 0.00716 D233 0.02609 D234 0.00069 D235 -0.01228 D236 -0.03531 D237 0.00098 D238 -0.02955 D239 0.01099 D240 -0.00744 D241 0.03501 D242 -0.00910 D243 0.00432 D244 0.00776 D245 -0.01695 D246 -0.00120 D247 -0.03336 D248 -0.05808 D249 -0.04233 D250 0.02227 D251 -0.00244 D252 0.01331 D253 0.08412 D254 0.05835 D255 0.06358 D256 0.02691 D257 0.02874 D258 0.05482 D259 -0.01201 D260 0.03327 D261 -0.01693 D262 -0.01279 D263 -0.01564 D264 -0.02000 Eigenvalue 2 out of range, new value = 0.001600 Eigenvector: 1 R1 -0.00478 R2 0.00093 R3 0.00699 R4 0.00116 R5 -0.00020 R6 0.00182 R7 0.00050 R8 -0.00082 R9 0.00596 R10 0.00091 R11 -0.00369 R12 -0.00192 R13 0.00302 R14 -0.00064 R15 0.00039 R16 -0.00202 R17 0.00116 R18 -0.00003 R19 0.00249 R20 -0.00394 R21 0.00338 R22 -0.00127 R23 -0.00134 R24 0.00041 R25 -0.00710 R26 0.00183 R27 -0.00073 R28 -0.00029 R29 0.00173 R30 -0.00116 R31 -0.00221 R32 0.00578 R33 0.00095 R34 0.00041 R35 -0.00082 R36 0.00071 R37 -0.00017 R38 -0.00308 R39 0.00095 R40 -0.00059 R41 -0.00031 R42 -0.00019 R43 -0.00201 R44 -0.00139 R45 0.00211 R46 -0.00051 R47 0.00023 R48 -0.00147 R49 0.00049 R50 0.00081 R51 -0.00455 R52 0.00077 R53 0.00173 R54 -0.00024 R55 0.00225 R56 -0.00385 R57 0.00051 R58 -0.00084 R59 0.00060 R60 -0.00016 R61 -0.00382 R62 -0.00080 R63 -0.00050 R64 -0.00337 R65 0.00216 R66 -0.00051 R67 -0.00083 R68 -0.00038 R69 -0.00113 R70 0.00312 R71 0.00020 R72 -0.00067 R73 0.00097 R74 -0.00192 R75 -0.00001 R76 0.00079 R77 -0.00108 R78 0.00184 R79 0.00238 R80 0.00238 R81 -0.00022 R82 0.00027 R83 -0.00089 R84 -0.00639 R85 0.00129 R86 0.00020 R87 -0.00045 R88 0.00012 R89 -0.00098 R90 0.00043 A1 -0.00080 A2 0.00790 A3 -0.00099 A4 -0.00139 A5 -0.00206 A6 -0.00285 A7 -0.00582 A8 0.00702 A9 0.00046 A10 -0.01034 A11 0.00204 A12 0.00660 A13 0.00347 A14 0.00648 A15 0.01002 A16 0.00357 A17 0.01771 A18 -0.01055 A19 -0.03030 A20 0.00131 A21 0.01676 A22 -0.00134 A23 -0.00955 A24 -0.00188 A25 -0.00659 A26 0.00177 A27 0.00108 A28 -0.00144 A29 0.00054 A30 -0.00548 A31 0.00258 A32 0.00269 A33 -0.00146 A34 0.01481 A35 -0.00067 A36 -0.01155 A37 -0.00656 A38 0.00477 A39 0.02263 A40 0.00845 A41 0.00119 A42 -0.00249 A43 -0.00565 A44 -0.00084 A45 -0.00051 A46 -0.00892 A47 -0.00386 A48 -0.00154 A49 0.00043 A50 0.00467 A51 -0.00327 A52 -0.00027 A53 0.00022 A54 0.00029 A55 -0.00335 A56 0.01114 A57 -0.00439 A58 0.00038 A59 0.00162 A60 -0.00919 A61 0.00047 A62 -0.00239 A63 0.00390 A64 -0.00335 A65 0.00201 A66 -0.00006 A67 -0.00067 A68 -0.00131 A69 0.00041 A70 -0.00021 A71 -0.00003 A72 0.00198 A73 -0.00088 A74 -0.00098 A75 -0.00043 A76 0.00026 A77 -0.00100 A78 -0.00207 A79 0.00402 A80 -0.00068 A81 0.01024 A82 -0.00509 A83 0.00272 A84 0.00142 A85 0.00214 A86 0.00012 A87 -0.00144 A88 0.00039 A89 0.00200 A90 0.00115 A91 0.00042 A92 -0.00217 A93 -0.00186 A94 0.00101 A95 0.00178 A96 -0.00205 A97 0.00581 A98 -0.00049 A99 -0.00606 A100 0.00039 A101 0.00000 A102 -0.00492 A103 -0.00066 A104 0.00302 A105 0.00155 A106 0.00128 A107 -0.00673 A108 -0.00353 A109 0.00342 A110 0.00716 A111 0.00068 A112 -0.00053 A113 0.00210 A114 0.00121 A115 0.00101 A116 -0.00809 A117 -0.00159 A118 0.00549 A119 -0.00434 A120 0.00161 A121 0.00313 A122 -0.00461 A123 0.00045 A124 0.00451 A125 0.00212 A126 -0.00034 A127 0.00467 A128 -0.00167 A129 -0.00160 A130 0.00536 A131 -0.00273 A132 0.00054 A133 -0.00024 A134 -0.00113 A135 -0.00199 A136 -0.00129 A137 0.00019 A138 0.00279 A139 -0.00153 A140 0.00190 A141 0.00315 A142 0.00229 A143 -0.00698 A144 0.00198 A145 -0.00044 A146 -0.00474 A147 0.00809 A148 0.00661 A149 0.00033 A150 -0.00099 A151 -0.00168 A152 -0.00359 A153 -0.00063 A154 0.00128 A155 0.00164 A156 0.00195 A157 -0.00257 A158 0.00060 A159 -0.00161 A160 -0.00011 A161 -0.00109 A162 0.00766 A163 0.00056 A164 0.00012 A165 -0.00276 D1 0.00198 D2 0.01454 D3 0.00106 D4 0.00416 D5 0.01672 D6 0.00324 D7 0.00529 D8 0.01785 D9 0.00437 D10 -0.01256 D11 -0.02079 D12 -0.01512 D13 -0.01758 D14 0.01798 D15 -0.01070 D16 -0.01440 D17 0.02116 D18 -0.00752 D19 -0.01951 D20 0.01604 D21 -0.01263 D22 0.00659 D23 0.00521 D24 0.00844 D25 0.04723 D26 0.03928 D27 0.04292 D28 0.05733 D29 0.04939 D30 0.05302 D31 0.05751 D32 0.04956 D33 0.05320 D34 0.01143 D35 0.00471 D36 0.00757 D37 0.02919 D38 0.03449 D39 0.01997 D40 -0.00259 D41 0.00271 D42 -0.01181 D43 0.03067 D44 0.03597 D45 0.02145 D46 0.48196 D47 0.51069 D48 0.48918 D49 -0.00702 D50 -0.00751 D51 -0.00914 D52 -0.00028 D53 0.00865 D54 0.00583 D55 0.01170 D56 0.01568 D57 0.01412 D58 0.01026 D59 0.00536 D60 0.00868 D61 0.00703 D62 0.00213 D63 0.00546 D64 0.00860 D65 0.00371 D66 0.00703 D67 -0.01553 D68 -0.01832 D69 -0.01379 D70 -0.00576 D71 -0.00856 D72 -0.00403 D73 -0.01012 D74 -0.01291 D75 -0.00839 D76 0.03996 D77 0.03934 D78 0.05025 D79 0.01299 D80 0.02034 D81 0.01574 D82 -0.08696 D83 -0.08083 D84 -0.08279 D85 -0.02992 D86 -0.02592 D87 -0.02667 D88 -0.01386 D89 -0.01327 D90 -0.01233 D91 -0.01112 D92 -0.01053 D93 -0.00959 D94 -0.00925 D95 -0.00866 D96 -0.00772 D97 0.00796 D98 0.00408 D99 0.00183 D100 0.00431 D101 0.00693 D102 0.00829 D103 0.02341 D104 0.02044 D105 0.02410 D106 -0.01141 D107 -0.01036 D108 -0.00972 D109 0.00051 D110 0.00155 D111 0.00220 D112 -0.00939 D113 -0.00835 D114 -0.00770 D115 0.02007 D116 0.01821 D117 0.01834 D118 0.01505 D119 0.01320 D120 0.01332 D121 0.01478 D122 0.01292 D123 0.01304 D124 0.04281 D125 0.03406 D126 0.04164 D127 0.04445 D128 0.03570 D129 0.04329 D130 0.04511 D131 0.03637 D132 0.04395 D133 0.00149 D134 0.00428 D135 0.00114 D136 0.00109 D137 0.00388 D138 0.00074 D139 0.00131 D140 0.00410 D141 0.00096 D142 -0.00688 D143 -0.00551 D144 -0.00740 D145 -0.00773 D146 -0.00827 D147 -0.00626 D148 -0.00884 D149 -0.00937 D150 -0.00737 D151 -0.00835 D152 -0.00888 D153 -0.00687 D154 0.01596 D155 0.01748 D156 0.01696 D157 0.01764 D158 0.01916 D159 0.01864 D160 0.01440 D161 0.01592 D162 0.01540 D163 -0.02733 D164 -0.03519 D165 -0.02737 D166 -0.01862 D167 -0.01067 D168 -0.01875 D169 -0.01996 D170 -0.01201 D171 -0.02009 D172 -0.01962 D173 -0.01167 D174 -0.01975 D175 0.00259 D176 -0.00057 D177 0.00005 D178 0.01239 D179 0.01057 D180 0.01392 D181 0.10847 D182 0.11478 D183 0.11062 D184 -0.00658 D185 -0.01067 D186 -0.00672 D187 -0.00061 D188 0.00233 D189 0.00249 D190 0.00035 D191 0.00329 D192 0.00345 D193 -0.00369 D194 -0.00076 D195 -0.00060 D196 -0.01620 D197 -0.01737 D198 -0.01907 D199 -0.01188 D200 -0.01304 D201 -0.01474 D202 -0.01562 D203 -0.01678 D204 -0.01848 D205 -0.13372 D206 -0.13978 D207 -0.13569 D208 0.00885 D209 0.01265 D210 0.00553 D211 0.01114 D212 0.01494 D213 0.00782 D214 0.01040 D215 0.01420 D216 0.00708 D217 0.00835 D218 0.00615 D219 0.00728 D220 0.00700 D221 0.00479 D222 0.00593 D223 0.00349 D224 0.00128 D225 0.00242 D226 0.01541 D227 0.00776 D228 0.01441 D229 0.01083 D230 0.00318 D231 0.00983 D232 0.01394 D233 0.00630 D234 0.01294 D235 0.04833 D236 0.05626 D237 0.05533 D238 0.00717 D239 0.01057 D240 0.00985 D241 -0.03512 D242 -0.04106 D243 -0.03982 D244 0.00629 D245 0.00242 D246 0.00306 D247 0.00519 D248 0.00132 D249 0.00196 D250 0.00803 D251 0.00416 D252 0.00480 D253 0.04415 D254 0.04560 D255 0.04484 D256 0.11020 D257 0.11290 D258 0.11370 D259 0.01097 D260 0.01455 D261 0.01028 D262 -0.06508 D263 -0.06138 D264 -0.06301 Cosine: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.13998 -1.13998 Cosine: 0.966 > 0.500 Length: 1.752 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.03557424 RMS(Int)= 0.02459565 Iteration 2 RMS(Cart)= 0.01547097 RMS(Int)= 0.00945906 Iteration 3 RMS(Cart)= 0.00952451 RMS(Int)= 0.00058768 Iteration 4 RMS(Cart)= 0.00059857 RMS(Int)= 0.00004071 Iteration 5 RMS(Cart)= 0.00000129 RMS(Int)= 0.00004070 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92798 0.00176 0.00096 0.00497 0.00592 2.93390 R2 2.70504 0.00002 -0.00074 0.00123 0.00050 2.70554 R3 2.92004 -0.00001 -0.00127 -0.00526 -0.00648 2.91356 R4 2.08172 0.00007 -0.00029 -0.00120 -0.00149 2.08024 R5 2.72258 -0.00042 -0.00005 -0.00074 -0.00084 2.72175 R6 2.89781 0.00067 -0.00058 -0.00150 -0.00208 2.89573 R7 2.06362 0.00049 0.00006 -0.00100 -0.00094 2.06268 R8 2.62960 0.00073 -0.00014 0.00373 0.00359 2.63319 R9 2.89038 -0.00102 -0.00149 -0.00510 -0.00656 2.88382 R10 2.71009 -0.00084 0.00097 -0.00316 -0.00220 2.70790 R11 2.06613 0.00040 0.00075 0.00327 0.00402 2.07015 R12 2.64994 0.00026 0.00037 0.00101 0.00132 2.65126 R13 2.67930 -0.00075 -0.00099 -0.00221 -0.00321 2.67610 R14 2.07246 0.00007 0.00020 0.00050 0.00070 2.07316 R15 2.07453 0.00015 -0.00003 -0.00040 -0.00043 2.07410 R16 2.69987 0.00011 0.00072 0.00110 0.00185 2.70172 R17 2.95027 0.00026 -0.00029 -0.00199 -0.00226 2.94801 R18 2.08257 -0.00018 -0.00011 0.00019 0.00009 2.08265 R19 2.89041 -0.00185 -0.00050 -0.00288 -0.00337 2.88704 R20 2.67787 0.00062 0.00067 0.00459 0.00526 2.68314 R21 2.07485 0.00018 -0.00054 -0.00315 -0.00369 2.07116 R22 1.83083 0.00029 -0.00046 0.00272 0.00226 1.83309 R23 2.68757 -0.00018 0.00004 0.00187 0.00191 2.68948 R24 2.06237 0.00006 -0.00012 0.00003 -0.00009 2.06228 R25 2.65199 0.00066 0.00199 0.00448 0.00647 2.65846 R26 2.69762 0.00115 -0.00069 0.00008 -0.00062 2.69700 R27 2.88591 -0.00002 0.00023 0.00065 0.00087 2.88678 R28 2.68988 -0.00046 -0.00001 0.00081 0.00080 2.69068 R29 2.07137 0.00066 -0.00046 -0.00146 -0.00191 2.06945 R30 1.83867 -0.00006 0.00015 0.00118 0.00134 1.84000 R31 2.71520 -0.00055 0.00055 0.00214 0.00269 2.71789 R32 2.67304 -0.00068 -0.00176 -0.00407 -0.00583 2.66721 R33 2.90153 0.00003 -0.00018 -0.00013 -0.00031 2.90122 R34 2.07178 -0.00016 -0.00017 0.00005 -0.00011 2.07166 R35 2.91420 -0.00073 0.00036 0.00049 0.00082 2.91502 R36 2.88321 0.00015 -0.00035 0.00012 -0.00023 2.88299 R37 2.07055 0.00024 0.00007 -0.00017 -0.00010 2.07045 R38 2.88016 -0.00022 0.00077 0.00234 0.00313 2.88329 R39 2.68204 0.00001 -0.00012 -0.00122 -0.00134 2.68070 R40 2.08145 -0.00016 0.00011 0.00074 0.00085 2.08230 R41 1.83655 -0.00026 0.00007 0.00021 0.00028 1.83683 R42 2.91312 0.00012 0.00009 -0.00069 -0.00059 2.91253 R43 2.90614 0.00019 0.00051 0.00074 0.00123 2.90737 R44 2.07152 0.00001 0.00027 0.00108 0.00134 2.07286 R45 2.72358 -0.00072 -0.00075 -0.00068 -0.00144 2.72214 R46 2.88523 0.00089 0.00007 -0.00031 -0.00023 2.88500 R47 2.66920 0.00007 0.00020 -0.00062 -0.00042 2.66878 R48 2.08925 -0.00034 0.00037 0.00113 0.00150 2.09074 R49 2.70342 -0.00004 -0.00017 -0.00009 -0.00025 2.70317 R50 2.08157 -0.00003 -0.00020 -0.00074 -0.00094 2.08062 R51 2.69419 -0.00119 0.00117 0.00338 0.00455 2.69874 R52 2.07646 0.00038 -0.00016 -0.00079 -0.00095 2.07551 R53 2.08427 -0.00024 -0.00039 -0.00174 -0.00213 2.08214 R54 1.83795 -0.00013 0.00006 0.00030 0.00035 1.83831 R55 2.71791 0.00023 -0.00088 -0.00011 -0.00097 2.71694 R56 2.88022 -0.00022 0.00129 0.00209 0.00339 2.88361 R57 2.07729 0.00003 -0.00012 -0.00044 -0.00056 2.07672 R58 2.91078 0.00045 0.00048 -0.00086 -0.00039 2.91039 R59 2.68963 0.00103 -0.00051 0.00126 0.00075 2.69038 R60 2.06922 0.00020 -0.00016 0.00080 0.00063 2.06985 R61 2.92916 -0.00049 0.00103 0.00236 0.00339 2.93254 R62 2.86470 -0.00060 0.00020 0.00059 0.00079 2.86549 R63 2.06800 -0.00016 0.00012 0.00123 0.00134 2.06934 R64 2.88989 0.00115 0.00085 0.00395 0.00480 2.89469 R65 2.71238 0.00058 -0.00064 -0.00072 -0.00136 2.71102 R66 2.06636 -0.00038 0.00024 0.00017 0.00041 2.06677 R67 1.83959 -0.00034 0.00025 0.00044 0.00069 1.84028 R68 1.82994 -0.00018 0.00009 0.00039 0.00048 1.83042 R69 1.82956 0.00023 0.00027 0.00166 0.00193 1.83149 R70 2.64350 0.00055 -0.00094 -0.00336 -0.00428 2.63922 R71 2.67447 0.00010 -0.00014 0.00202 0.00188 2.67635 R72 2.08252 0.00001 0.00028 -0.00023 0.00005 2.08257 R73 2.07606 0.00003 -0.00028 -0.00089 -0.00117 2.07489 R74 2.89567 0.00066 0.00035 0.00237 0.00271 2.89838 R75 2.67568 -0.00243 -0.00002 0.00074 0.00072 2.67640 R76 2.07797 -0.00074 -0.00019 -0.00026 -0.00045 2.07751 R77 1.83769 -0.00056 0.00051 0.00023 0.00074 1.83843 R78 2.67273 -0.00072 -0.00006 -0.00239 -0.00245 2.67028 R79 2.08827 0.00009 -0.00064 -0.00266 -0.00330 2.08497 R80 2.70748 0.00054 -0.00086 0.00012 -0.00074 2.70673 R81 2.07835 0.00009 0.00013 -0.00035 -0.00022 2.07814 R82 2.07228 0.00009 -0.00006 -0.00048 -0.00054 2.07174 R83 1.83900 -0.00074 0.00022 0.00102 0.00124 1.84023 R84 2.69133 -0.00021 0.00165 0.00629 0.00794 2.69927 R85 2.07303 -0.00016 -0.00035 -0.00091 -0.00126 2.07177 R86 1.85205 0.00020 -0.00015 0.00012 -0.00003 1.85202 R87 1.83563 0.00098 0.00026 -0.00074 -0.00048 1.83515 R88 1.84734 -0.00028 -0.00008 0.00071 0.00063 1.84797 R89 1.83132 -0.00030 0.00023 0.00107 0.00130 1.83261 R90 1.83394 -0.00021 -0.00014 -0.00021 -0.00034 1.83360 A1 1.81695 0.00312 -0.00027 0.00199 0.00174 1.81869 A2 1.99275 -0.00066 -0.00179 -0.00524 -0.00698 1.98576 A3 1.92344 0.00010 0.00054 -0.00020 0.00029 1.92372 A4 1.93279 -0.00182 0.00018 0.00207 0.00221 1.93500 A5 1.91402 -0.00042 0.00104 -0.00097 0.00008 1.91410 A6 1.88307 -0.00028 0.00039 0.00234 0.00273 1.88580 A7 1.98980 -0.00057 0.00081 0.00957 0.01032 2.00012 A8 1.98256 0.00143 -0.00182 -0.00565 -0.00753 1.97503 A9 1.89109 0.00058 -0.00023 -0.00024 -0.00051 1.89058 A10 1.77456 -0.00124 0.00268 0.00766 0.01037 1.78494 A11 1.90629 -0.00023 -0.00027 -0.00449 -0.00469 1.90159 A12 1.91642 -0.00010 -0.00110 -0.00717 -0.00831 1.90811 A13 2.07791 -0.00629 -0.00051 -0.00642 -0.00693 2.07098 A14 1.96617 0.00053 -0.00291 -0.00179 -0.00495 1.96122 A15 1.91827 -0.00037 -0.00161 -0.00957 -0.01161 1.90666 A16 1.86379 -0.00003 -0.00099 -0.00303 -0.00394 1.85985 A17 1.94523 -0.00084 -0.00116 -0.02148 -0.02286 1.92237 A18 1.90254 0.00023 0.00219 0.00905 0.01129 1.91383 A19 1.86306 0.00053 0.00504 0.02979 0.03499 1.89804 A20 2.05040 0.00021 -0.00062 -0.00062 -0.00133 2.04907 A21 1.99178 0.00093 -0.00412 -0.01368 -0.01780 1.97398 A22 1.88004 0.00065 0.00012 0.00173 0.00178 1.88183 A23 1.89639 -0.00152 0.00263 0.00733 0.00999 1.90638 A24 1.93285 -0.00176 0.00036 -0.00002 0.00028 1.93312 A25 1.87986 0.00147 0.00174 0.00629 0.00810 1.88796 A26 1.87976 0.00016 -0.00053 -0.00094 -0.00150 1.87826 A27 1.81082 0.00232 -0.00005 0.00006 0.00001 1.81083 A28 1.97305 -0.00171 -0.00001 0.00137 0.00139 1.97444 A29 1.92701 -0.00033 -0.00006 -0.00124 -0.00130 1.92571 A30 1.94495 -0.00036 0.00188 0.00330 0.00512 1.95007 A31 1.91899 -0.00027 -0.00103 -0.00188 -0.00289 1.91610 A32 1.88849 0.00038 -0.00072 -0.00162 -0.00235 1.88614 A33 1.91564 -0.00001 -0.00052 0.00354 0.00301 1.91865 A34 1.95829 -0.00065 -0.00121 -0.01879 -0.02000 1.93830 A35 1.91561 -0.00010 0.00001 0.00068 0.00063 1.91624 A36 1.96194 0.00041 0.00239 0.01037 0.01276 1.97470 A37 1.86790 0.00008 0.00069 0.00703 0.00773 1.87563 A38 1.84058 0.00031 -0.00133 -0.00197 -0.00344 1.83714 A39 1.89327 -0.00143 0.00120 -0.03211 -0.03091 1.86236 A40 1.92305 0.00003 -0.00132 -0.00773 -0.00907 1.91398 A41 1.98717 0.00148 -0.00049 -0.00085 -0.00130 1.98587 A42 1.84523 -0.00049 0.00078 0.00130 0.00207 1.84729 A43 1.84386 -0.00193 0.00044 0.00736 0.00776 1.85162 A44 1.94610 0.00028 0.00004 0.00037 0.00044 1.94654 A45 1.92060 0.00070 0.00053 -0.00063 -0.00012 1.92048 A46 2.04766 -0.00551 0.00144 0.00870 0.01014 2.05780 A47 2.04683 -0.00072 0.00165 -0.00075 0.00077 2.04760 A48 1.93000 0.00029 0.00063 0.00093 0.00147 1.93147 A49 1.92666 -0.00016 -0.00030 -0.00059 -0.00088 1.92578 A50 1.87000 0.00027 -0.00120 -0.00319 -0.00435 1.86565 A51 1.92754 0.00030 0.00118 0.00206 0.00327 1.93081 A52 1.88930 -0.00066 -0.00008 0.00045 0.00040 1.88970 A53 1.91912 -0.00003 -0.00031 0.00020 -0.00013 1.91899 A54 1.84514 0.00047 0.00066 0.00076 0.00142 1.84656 A55 2.05481 0.00284 0.00106 -0.00051 0.00055 2.05536 A56 1.98463 0.00102 -0.00312 -0.00764 -0.01074 1.97390 A57 1.88338 0.00011 0.00169 0.00194 0.00362 1.88700 A58 1.92678 -0.00088 -0.00043 0.00076 0.00033 1.92711 A59 1.90725 -0.00013 -0.00057 0.00092 0.00028 1.90753 A60 1.83208 -0.00072 0.00264 0.00530 0.00796 1.84004 A61 1.92988 0.00060 -0.00024 -0.00128 -0.00149 1.92839 A62 1.96390 0.00021 0.00100 0.00142 0.00231 1.96621 A63 1.94280 -0.00124 -0.00120 -0.00155 -0.00271 1.94009 A64 1.83806 0.00041 0.00122 0.00127 0.00252 1.84058 A65 1.96907 0.00136 -0.00142 -0.00019 -0.00155 1.96751 A66 1.85928 -0.00067 -0.00010 0.00019 0.00010 1.85938 A67 1.88185 -0.00013 0.00076 -0.00107 -0.00033 1.88152 A68 1.92468 -0.00042 0.00028 0.00147 0.00170 1.92638 A69 1.88398 0.00013 0.00000 0.00073 0.00078 1.88476 A70 1.88381 0.00024 0.00009 -0.00028 -0.00021 1.88360 A71 1.95386 -0.00014 0.00006 -0.00062 -0.00057 1.95329 A72 1.88418 0.00035 -0.00051 -0.00227 -0.00276 1.88142 A73 1.93235 -0.00016 0.00010 0.00102 0.00111 1.93347 A74 1.83913 -0.00013 0.00008 0.00146 0.00155 1.84068 A75 1.85107 -0.00154 -0.00070 0.00526 0.00458 1.85565 A76 1.93589 0.00124 0.00013 -0.00324 -0.00309 1.93280 A77 1.91280 -0.00002 0.00022 0.00065 0.00087 1.91367 A78 1.93805 0.00013 0.00183 -0.00206 -0.00029 1.93776 A79 1.89550 0.00052 -0.00094 -0.00333 -0.00425 1.89125 A80 1.92859 -0.00037 -0.00057 0.00277 0.00221 1.93080 A81 2.01247 0.00068 -0.00372 -0.00236 -0.00622 2.00624 A82 1.89695 -0.00012 0.00160 0.00292 0.00446 1.90141 A83 1.92739 -0.00036 -0.00031 -0.00313 -0.00342 1.92397 A84 1.86175 0.00033 -0.00061 0.00001 -0.00060 1.86116 A85 1.94710 0.00071 -0.00051 -0.00127 -0.00175 1.94535 A86 1.89781 -0.00035 -0.00037 0.00019 -0.00017 1.89765 A87 1.93041 -0.00023 0.00022 0.00142 0.00163 1.93203 A88 1.88020 0.00002 -0.00001 0.00049 0.00041 1.88061 A89 1.94503 -0.00036 -0.00016 -0.00282 -0.00293 1.94210 A90 1.94814 0.00031 -0.00050 -0.00097 -0.00148 1.94665 A91 1.86749 0.00040 -0.00018 -0.00039 -0.00056 1.86693 A92 1.90446 -0.00030 0.00039 0.00247 0.00288 1.90735 A93 1.91601 -0.00006 0.00048 0.00134 0.00181 1.91782 A94 1.88021 -0.00173 -0.00043 -0.00072 -0.00116 1.87905 A95 1.91599 0.00020 -0.00078 -0.00229 -0.00309 1.91290 A96 1.91298 0.00061 0.00058 0.00339 0.00396 1.91695 A97 1.94140 0.00088 -0.00165 -0.00442 -0.00609 1.93531 A98 1.92334 0.00024 0.00037 -0.00009 0.00029 1.92363 A99 1.88998 -0.00019 0.00191 0.00417 0.00608 1.89606 A100 1.84482 0.00005 0.00038 -0.00178 -0.00140 1.84341 A101 1.92325 0.00006 0.00055 -0.00259 -0.00206 1.92120 A102 1.99303 0.00055 0.00098 0.00534 0.00632 1.99935 A103 1.88807 -0.00027 -0.00003 0.00147 0.00144 1.88951 A104 1.86351 -0.00014 -0.00107 -0.00135 -0.00241 1.86110 A105 1.90898 0.00002 -0.00037 -0.00154 -0.00191 1.90707 A106 1.88563 -0.00023 -0.00012 -0.00157 -0.00171 1.88391 A107 1.94072 0.00006 0.00234 0.00556 0.00784 1.94856 A108 1.96244 -0.00003 0.00028 0.00126 0.00158 1.96402 A109 1.88555 -0.00001 -0.00036 -0.00324 -0.00359 1.88196 A110 1.94110 0.00008 -0.00209 -0.00445 -0.00653 1.93457 A111 1.89779 -0.00007 0.00003 -0.00284 -0.00279 1.89501 A112 1.83111 -0.00004 -0.00033 0.00336 0.00302 1.83413 A113 1.93357 0.00012 -0.00122 -0.00161 -0.00290 1.93067 A114 1.86429 -0.00082 -0.00025 -0.00111 -0.00132 1.86296 A115 1.92111 0.00018 -0.00035 -0.00009 -0.00044 1.92066 A116 1.93214 0.00056 0.00269 0.00478 0.00751 1.93965 A117 1.90405 -0.00011 0.00078 0.00196 0.00276 1.90681 A118 1.90841 0.00005 -0.00170 -0.00405 -0.00579 1.90262 A119 1.91590 -0.00049 0.00114 0.00316 0.00424 1.92014 A120 1.93516 -0.00028 -0.00033 -0.00240 -0.00274 1.93242 A121 1.89520 0.00031 -0.00075 -0.00291 -0.00366 1.89154 A122 1.97555 0.00068 0.00088 0.00507 0.00597 1.98152 A123 1.91062 0.00013 0.00006 -0.00187 -0.00179 1.90883 A124 1.82809 -0.00034 -0.00117 -0.00164 -0.00283 1.82526 A125 1.83249 -0.00011 -0.00029 -0.00191 -0.00220 1.83029 A126 1.90165 0.00016 0.00019 0.00007 0.00026 1.90191 A127 1.93048 0.00296 -0.00231 0.00057 -0.00174 1.92874 A128 2.02004 -0.00002 0.00013 0.00386 0.00396 2.02401 A129 1.91277 0.00096 0.00039 0.00165 0.00203 1.91481 A130 1.86864 -0.00049 -0.00200 -0.00159 -0.00359 1.86505 A131 1.90380 -0.00023 0.00135 0.00023 0.00158 1.90538 A132 1.94325 -0.00015 -0.00024 -0.00135 -0.00159 1.94166 A133 1.95476 -0.00028 0.00016 -0.00060 -0.00045 1.95430 A134 1.87811 0.00015 0.00028 0.00162 0.00191 1.88001 A135 1.93550 -0.00047 0.00066 0.00160 0.00220 1.93770 A136 1.96204 0.00091 0.00060 -0.00206 -0.00144 1.96061 A137 1.89356 0.00010 -0.00004 0.00088 0.00085 1.89440 A138 1.94217 -0.00061 -0.00123 0.00091 -0.00029 1.94188 A139 1.85869 0.00081 0.00013 0.00028 0.00042 1.85911 A140 1.86690 -0.00073 -0.00015 -0.00160 -0.00177 1.86513 A141 1.87952 0.00005 -0.00189 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0.00125 1.92427 A160 1.92211 0.00021 0.00015 -0.00092 -0.00078 1.92133 A161 1.87163 -0.00019 0.00081 -0.00180 -0.00098 1.87065 A162 1.85566 -0.00270 -0.00241 -0.00405 -0.00646 1.84920 A163 1.88848 0.00027 -0.00035 0.00116 0.00081 1.88929 A164 1.88547 0.00013 0.00016 -0.00233 -0.00217 1.88330 A165 1.87987 0.00023 0.00120 -0.00012 0.00109 1.88095 D1 -2.71382 0.00081 -0.00270 0.01342 0.01068 -2.70315 D2 1.54715 0.00180 -0.00548 0.00075 -0.00473 1.54242 D3 -0.58741 0.00056 -0.00268 0.01387 0.01118 -0.57623 D4 -0.60431 0.00030 -0.00367 0.01437 0.01065 -0.59366 D5 -2.62652 0.00129 -0.00644 0.00169 -0.00475 -2.63128 D6 1.52210 0.00005 -0.00364 0.01482 0.01116 1.53326 D7 1.51809 -0.00046 -0.00402 0.01356 0.00949 1.52759 D8 -0.50412 0.00054 -0.00680 0.00089 -0.00591 -0.51003 D9 -2.63868 -0.00071 -0.00400 0.01401 0.01000 -2.62868 D10 -2.90878 -0.00171 0.00690 0.00434 0.01127 -2.89751 D11 1.22522 -0.00185 0.00912 0.00828 0.01738 1.24260 D12 -0.85101 -0.00011 0.00787 0.00472 0.01258 -0.83843 D13 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-0.01089 -0.01164 0.88898 D245 -1.26553 0.00036 0.00055 -0.00921 -0.00866 -1.27419 D246 2.94024 0.00008 0.00040 -0.00929 -0.00890 2.93134 D247 3.09844 0.00058 -0.00039 -0.01169 -0.01208 3.08636 D248 0.93229 0.00074 0.00091 -0.01001 -0.00909 0.92319 D249 -1.14513 0.00046 0.00076 -0.01009 -0.00933 -1.15446 D250 -1.15623 -0.00014 -0.00114 -0.01296 -0.01409 -1.17032 D251 2.96080 0.00001 0.00017 -0.01129 -0.01111 2.94969 D252 0.88339 -0.00026 0.00002 -0.01137 -0.01134 0.87204 D253 1.45482 -0.00098 -0.01350 -0.01197 -0.02549 1.42933 D254 -0.72822 -0.00058 -0.01388 -0.01322 -0.02708 -0.75530 D255 -2.75169 -0.00080 -0.01330 -0.01311 -0.02641 -2.77810 D256 1.81208 -0.00017 -0.03386 -0.08417 -0.11803 1.69406 D257 -0.33869 -0.00016 -0.03593 -0.08403 -0.11996 -0.45865 D258 -2.41456 -0.00045 -0.03509 -0.08666 -0.12175 -2.53632 D259 -2.94939 -0.00003 -0.00104 -0.01953 -0.02057 -2.96996 D260 -0.85314 -0.00033 -0.00197 -0.02192 -0.02390 -0.87704 D261 1.25758 -0.00008 -0.00078 -0.01910 -0.01987 1.23771 D262 1.12466 -0.00014 0.02175 0.03833 0.06009 1.18476 D263 -3.00116 -0.00005 0.02041 0.03665 0.05704 -2.94412 D264 -0.92313 0.00014 0.02086 0.03775 0.05861 -0.86452 Item Value Threshold Converged? Maximum Force 0.006293 0.002500 NO RMS Force 0.000804 0.001667 YES Maximum Displacement 0.709048 0.010000 NO RMS Displacement 0.049338 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042189 0.747133 -1.632127 2 6 0 0.739969 -0.586874 -1.494036 3 8 0 -0.850455 0.804257 -0.451774 4 6 0 0.863317 1.990469 -1.738382 5 8 0 1.989596 -0.625961 -2.209110 6 6 0 -0.008804 -1.788091 -2.081003 7 6 0 -1.891776 1.728649 -0.399001 8 6 0 2.099776 1.736870 -2.596105 9 8 0 0.105767 3.081962 -2.275160 10 6 0 2.831453 0.491019 -2.099574 11 8 0 -1.255424 -2.026683 -1.452961 12 8 0 -2.945491 1.016696 0.254309 13 6 0 -1.514355 3.033667 0.367905 14 8 0 2.929559 2.887856 -2.647846 15 8 0 3.235532 0.776486 -0.765122 16 6 0 -1.406475 -3.218599 -0.721116 17 6 0 -4.183512 1.702507 0.438267 18 6 0 -2.685402 3.514241 1.223071 19 8 0 -0.360237 2.818102 1.173434 20 6 0 3.999012 -0.223284 -0.067904 21 8 0 -1.221782 -3.043095 0.667124 22 6 0 -2.818700 -3.762198 -0.980235 23 6 0 -4.008800 3.233084 0.517706 24 6 0 -5.208257 1.279780 -0.609916 25 8 0 -2.503998 4.898174 1.476347 26 6 0 3.761727 0.020726 1.435289 27 6 0 5.493160 -0.109215 -0.416531 28 6 0 -2.134025 -2.118047 1.289314 29 6 0 -3.839994 -2.777285 -0.416631 30 8 0 -3.014241 -3.974800 -2.362635 31 8 0 -5.038974 3.832706 1.308527 32 8 0 -5.567124 -0.076443 -0.342748 33 8 0 4.608374 -0.841000 2.214854 34 6 0 2.331227 -0.234591 1.901094 35 6 0 6.363754 -0.955697 0.530819 36 8 0 5.762253 -0.432924 -1.776562 37 6 0 -3.602252 -2.576323 1.083208 38 6 0 -1.776155 -2.075697 2.762222 39 8 0 -5.175595 -3.193787 -0.734127 40 6 0 5.981500 -0.710366 1.995780 41 8 0 1.922483 -1.530069 1.500511 42 8 0 7.748578 -0.747125 0.319530 43 8 0 -4.532850 -1.697341 1.681615 44 8 0 -0.520731 -1.403843 2.917550 45 8 0 6.479971 0.589070 2.317187 46 1 0 -0.688515 0.718806 -2.522773 47 1 0 0.932263 -0.763767 -0.434245 48 1 0 1.168789 2.242496 -0.716991 49 1 0 0.644180 -2.665456 -1.994989 50 1 0 -0.191482 -1.613409 -3.149071 51 1 0 -2.206609 2.009431 -1.417160 52 1 0 1.799849 1.550586 -3.633691 53 1 0 0.721895 3.618445 -2.798163 54 1 0 3.704593 0.267479 -2.714896 55 1 0 -1.304957 3.797792 -0.388089 56 1 0 3.314817 2.977161 -1.758089 57 1 0 -0.651026 -3.952475 -1.025327 58 1 0 -4.553456 1.379648 1.417715 59 1 0 -2.676458 2.940229 2.163619 60 1 0 -0.172071 3.675296 1.591306 61 1 0 3.618342 -1.220562 -0.320379 62 1 0 -2.898683 -4.714628 -0.422971 63 1 0 -3.991402 3.690389 -0.483699 64 1 0 -4.771811 1.379008 -1.612889 65 1 0 -6.096809 1.928245 -0.546850 66 1 0 -3.321279 5.193806 1.913355 67 1 0 4.008059 1.068482 1.657160 68 1 0 5.782874 0.941800 -0.310911 69 1 0 -2.004458 -1.118244 0.861832 70 1 0 -3.719298 -1.821440 -0.934271 71 1 0 -3.981005 -3.991129 -2.478645 72 1 0 -5.795474 4.035737 0.738702 73 1 0 -6.112896 -0.431042 -1.060877 74 1 0 2.330325 -0.137098 2.998823 75 1 0 1.675124 0.546920 1.495701 76 1 0 6.167047 -2.018564 0.330215 77 1 0 5.483964 -1.354088 -1.919579 78 1 0 -3.720753 -3.550145 1.588128 79 1 0 -1.717002 -3.104349 3.146567 80 1 0 -2.568551 -1.536187 3.294154 81 1 0 -5.379478 -3.962060 -0.171548 82 1 0 6.449070 -1.463209 2.641189 83 1 0 1.000199 -1.650987 1.809158 84 1 0 7.973376 0.063720 0.804370 85 1 0 -4.862634 -1.085755 0.993498 86 1 0 -0.231191 -1.521484 3.835588 87 1 0 6.415648 0.701426 3.278811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1011082 0.0474164 0.0411363 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.4391367053 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33071594 A.U. after 12 cycles Convg = 0.4296D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018177396 RMS 0.001736048 Step number 69 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -118.72184 -0.00411 0.00099 0.00249 0.00278 Eigenvalues --- 0.00297 0.00338 0.00402 0.00460 0.00490 Eigenvalues --- 0.00547 0.00651 0.00691 0.00744 0.00780 Eigenvalues --- 0.00889 0.00954 0.01087 0.01145 0.01149 Eigenvalues --- 0.01221 0.01304 0.01326 0.01335 0.01363 Eigenvalues --- 0.01398 0.01474 0.01522 0.01644 0.01733 Eigenvalues --- 0.01995 0.02284 0.02517 0.02664 0.02827 Eigenvalues --- 0.02959 0.03013 0.03067 0.03126 0.03309 Eigenvalues --- 0.03422 0.03691 0.04129 0.04208 0.04249 Eigenvalues --- 0.04362 0.04410 0.04525 0.04590 0.04602 Eigenvalues --- 0.04621 0.04663 0.04745 0.04830 0.04847 Eigenvalues --- 0.04897 0.04952 0.04995 0.05002 0.05062 Eigenvalues --- 0.05179 0.05246 0.05273 0.05347 0.05422 Eigenvalues --- 0.05551 0.05603 0.05682 0.05770 0.05834 Eigenvalues --- 0.05901 0.05966 0.06005 0.06035 0.06089 Eigenvalues --- 0.06194 0.06251 0.06412 0.06465 0.06543 Eigenvalues --- 0.06606 0.06639 0.06781 0.06835 0.06946 Eigenvalues --- 0.06960 0.07097 0.07132 0.07194 0.07264 Eigenvalues --- 0.07344 0.07393 0.07628 0.07698 0.08036 Eigenvalues --- 0.08091 0.08370 0.08655 0.08958 0.09016 Eigenvalues --- 0.09475 0.09748 0.10326 0.10446 0.10681 Eigenvalues --- 0.10885 0.11119 0.11209 0.11326 0.11540 Eigenvalues --- 0.11826 0.11860 0.12674 0.13221 0.13525 Eigenvalues --- 0.13747 0.13822 0.13916 0.14525 0.15013 Eigenvalues --- 0.15260 0.15570 0.15843 0.15962 0.15995 Eigenvalues --- 0.16013 0.16039 0.16048 0.16099 0.16161 Eigenvalues --- 0.16205 0.16368 0.16519 0.16681 0.17019 Eigenvalues --- 0.17127 0.17190 0.17279 0.17740 0.17843 Eigenvalues --- 0.18338 0.18469 0.18582 0.19111 0.19430 Eigenvalues --- 0.19569 0.19852 0.19908 0.20093 0.20329 Eigenvalues --- 0.21025 0.21358 0.21768 0.22410 0.22460 Eigenvalues --- 0.23178 0.23991 0.24522 0.25165 0.25628 Eigenvalues --- 0.26088 0.26225 0.26433 0.26606 0.26880 Eigenvalues --- 0.26906 0.27059 0.27120 0.27333 0.27642 Eigenvalues --- 0.27684 0.27775 0.27974 0.28455 0.28827 Eigenvalues --- 0.29280 0.30397 0.31853 0.32125 0.33733 Eigenvalues --- 0.33942 0.34186 0.34195 0.34245 0.34265 Eigenvalues --- 0.34292 0.34308 0.34322 0.34335 0.34373 Eigenvalues --- 0.34398 0.34412 0.34429 0.34439 0.34498 Eigenvalues --- 0.34515 0.34537 0.34570 0.34600 0.34608 Eigenvalues --- 0.34634 0.34686 0.34755 0.34794 0.34875 Eigenvalues --- 0.34922 0.35269 0.36306 0.36604 0.37582 Eigenvalues --- 0.37735 0.37968 0.38002 0.38450 0.38844 Eigenvalues --- 0.39043 0.39140 0.39419 0.40045 0.40406 Eigenvalues --- 0.41007 0.41035 0.41224 0.41387 0.41474 Eigenvalues --- 0.41750 0.41795 0.42038 0.42170 0.42423 Eigenvalues --- 0.42756 0.43545 0.43850 0.46943 0.49477 Eigenvalues --- 0.50377 0.50802 0.51054 0.51131 0.51199 Eigenvalues --- 0.51322 0.51358 0.51383 0.51413 0.51467 Eigenvalues --- 0.51722 0.51746 0.51854 0.53603 0.55981 Eigenvalues --- 0.67787 0.88720 2.44500 6.85370 14.97698 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 118.721837 Eigenvector: 1 R1 -0.03237 R2 0.03376 R3 -0.01311 R4 -0.01696 R5 -0.00512 R6 -0.03559 R7 -0.01395 R8 0.01523 R9 0.02598 R10 0.01194 R11 -0.01790 R12 -0.06510 R13 0.01611 R14 -0.00636 R15 -0.00377 R16 -0.03601 R17 -0.00783 R18 0.01533 R19 0.06723 R20 0.03008 R21 -0.00977 R22 -0.00306 R23 -0.03145 R24 0.02060 R25 -0.10146 R26 -0.03547 R27 -0.04021 R28 0.00986 R29 -0.01294 R30 0.00312 R31 -0.02427 R32 0.07570 R33 -0.01323 R34 0.01052 R35 0.01807 R36 0.01915 R37 -0.01757 R38 -0.04014 R39 -0.00521 R40 0.01162 R41 0.00441 R42 -0.03518 R43 -0.07414 R44 -0.00766 R45 0.03992 R46 -0.03214 R47 -0.00322 R48 0.00653 R49 0.00681 R50 0.01258 R51 -0.01618 R52 -0.00406 R53 0.02504 R54 0.00079 R55 0.01930 R56 0.01624 R57 -0.00220 R58 -0.01527 R59 0.02316 R60 -0.00685 R61 -0.02319 R62 0.02222 R63 0.01694 R64 -0.02621 R65 -0.04432 R66 0.01198 R67 -0.00500 R68 0.00297 R69 -0.01511 R70 0.01843 R71 0.06171 R72 -0.01203 R73 0.00539 R74 -0.03230 R75 0.15120 R76 0.03694 R77 0.00760 R78 0.06317 R79 -0.01727 R80 0.08002 R81 -0.01282 R82 -0.00643 R83 0.04107 R84 -0.02367 R85 0.01606 R86 0.02889 R87 -0.11052 R88 -0.00457 R89 0.00720 R90 0.01383 A1 -0.11107 A2 -0.00191 A3 0.01194 A4 0.09140 A5 -0.01258 A6 0.01927 A7 0.04096 A8 0.01639 A9 -0.01910 A10 0.03533 A11 -0.00919 A12 -0.06789 A13 0.23866 A14 0.00460 A15 0.01949 A16 -0.02109 A17 0.01597 A18 -0.02251 A19 0.00237 A20 -0.04705 A21 -0.09896 A22 -0.03292 A23 0.10412 A24 0.04069 A25 0.00014 A26 -0.00743 A27 -0.07841 A28 0.02731 A29 0.02281 A30 0.01699 A31 -0.01136 A32 0.01953 A33 -0.02423 A34 -0.00215 A35 0.02834 A36 0.02765 A37 -0.00883 A38 -0.01957 A39 0.00454 A40 0.04365 A41 -0.16778 A42 0.00497 A43 0.12986 A44 -0.01356 A45 -0.00044 A46 0.12717 A47 0.01401 A48 -0.00512 A49 0.01371 A50 -0.00469 A51 -0.04077 A52 0.03197 A53 0.00678 A54 0.02546 A55 -0.22625 A56 -0.04483 A57 0.00646 A58 0.03590 A59 -0.00545 A60 0.00936 A61 -0.00158 A62 -0.01757 A63 0.13945 A64 -0.05303 A65 -0.14090 A66 0.05314 A67 0.02279 A68 0.00894 A69 0.00426 A70 -0.01095 A71 -0.00416 A72 -0.00494 A73 0.00667 A74 0.00358 A75 0.07183 A76 -0.07132 A77 -0.00358 A78 0.03147 A79 -0.04588 A80 0.01925 A81 0.00038 A82 -0.02035 A83 0.01570 A84 0.00001 A85 -0.00460 A86 0.00089 A87 0.00794 A88 0.02150 A89 0.01465 A90 -0.02037 A91 -0.02847 A92 0.00671 A93 0.00587 A94 0.14154 A95 -0.00682 A96 -0.06185 A97 -0.06000 A98 -0.01651 A99 0.00305 A100 -0.01879 A101 -0.01817 A102 -0.07959 A103 0.02945 A104 0.06193 A105 -0.00652 A106 0.01497 A107 -0.00337 A108 -0.05418 A109 0.01426 A110 0.04454 A111 -0.01037 A112 0.01024 A113 -0.02832 A114 0.05835 A115 -0.01468 A116 -0.03100 A117 0.01723 A118 -0.00116 A119 0.04771 A120 0.01351 A121 -0.01184 A122 -0.06730 A123 -0.01931 A124 0.03697 A125 0.00598 A126 -0.01269 A127 -0.15793 A128 -0.01407 A129 -0.01072 A130 0.04331 A131 -0.01374 A132 -0.00434 A133 -0.00879 A134 -0.00337 A135 0.02665 A136 -0.09133 A137 0.00476 A138 0.07759 A139 -0.05858 A140 0.04117 A141 0.01818 A142 0.01039 A143 0.04474 A144 -0.00184 A145 -0.06600 A146 0.00576 A147 0.00852 A148 0.09168 A149 -0.00020 A150 -0.01228 A151 -0.02060 A152 -0.06071 A153 0.00309 A154 -0.07480 A155 -0.03214 A156 0.01254 A157 0.01478 A158 0.04214 A159 -0.01132 A160 -0.02868 A161 0.00071 A162 0.23795 A163 -0.02977 A164 -0.05298 A165 -0.04669 D1 -0.05768 D2 -0.14492 D3 -0.05614 D4 -0.02039 D5 -0.10764 D6 -0.01886 D7 0.01217 D8 -0.07508 D9 0.01371 D10 0.01966 D11 0.04046 D12 -0.03233 D13 -0.01188 D14 0.02547 D15 0.02677 D16 -0.09151 D17 -0.05416 D18 -0.05286 D19 -0.04004 D20 -0.00270 D21 -0.00140 D22 0.01488 D23 0.08197 D24 0.01849 D25 0.06007 D26 0.09697 D27 0.06826 D28 -0.02213 D29 0.01477 D30 -0.01394 D31 -0.00142 D32 0.03548 D33 0.00677 D34 -0.09455 D35 -0.10981 D36 -0.04924 D37 0.05191 D38 0.03557 D39 0.04363 D40 0.01231 D41 -0.00403 D42 0.00403 D43 0.01357 D44 -0.00277 D45 0.00530 D46 -0.02160 D47 0.00801 D48 -0.00842 D49 -0.00024 D50 0.08649 D51 -0.01051 D52 0.19242 D53 0.11008 D54 0.12434 D55 -0.01993 D56 -0.01299 D57 -0.04086 D58 0.08683 D59 0.04103 D60 0.05405 D61 0.01663 D62 -0.02917 D63 -0.01615 D64 0.02592 D65 -0.01989 D66 -0.00687 D67 -0.01100 D68 0.08659 D69 0.01420 D70 -0.01212 D71 0.08547 D72 0.01308 D73 -0.02619 D74 0.07140 D75 -0.00099 D76 0.00205 D77 0.01491 D78 0.02319 D79 -0.05147 D80 -0.00849 D81 0.05243 D82 0.00490 D83 -0.02618 D84 -0.00233 D85 -0.00568 D86 -0.09548 D87 -0.02867 D88 0.00154 D89 -0.00165 D90 -0.00585 D91 0.01570 D92 0.01251 D93 0.00832 D94 0.01186 D95 0.00867 D96 0.00447 D97 0.00775 D98 -0.01720 D99 0.00109 D100 0.09329 D101 0.05143 D102 0.07688 D103 -0.04130 D104 -0.01621 D105 -0.01674 D106 0.03665 D107 0.02765 D108 0.04602 D109 -0.01777 D110 -0.02676 D111 -0.00840 D112 -0.01053 D113 -0.01953 D114 -0.00116 D115 0.02200 D116 0.03537 D117 0.03185 D118 -0.03653 D119 -0.02316 D120 -0.02668 D121 -0.01912 D122 -0.00576 D123 -0.00928 D124 -0.00848 D125 -0.01726 D126 0.02093 D127 -0.03126 D128 -0.04004 D129 -0.00185 D130 -0.03284 D131 -0.04162 D132 -0.00343 D133 -0.01829 D134 -0.00500 D135 -0.01055 D136 -0.00957 D137 0.00373 D138 -0.00183 D139 -0.00720 D140 0.00610 D141 0.00054 D142 0.00507 D143 -0.00633 D144 -0.00183 D145 0.02229 D146 0.01016 D147 0.02157 D148 -0.00186 D149 -0.01399 D150 -0.00258 D151 0.01165 D152 -0.00047 D153 0.01094 D154 0.03521 D155 0.04969 D156 0.04088 D157 -0.02870 D158 -0.01423 D159 -0.02303 D160 -0.00457 D161 0.00991 D162 0.00110 D163 0.00091 D164 -0.01690 D165 0.00739 D166 0.00530 D167 0.04740 D168 0.00269 D169 0.00234 D170 0.04444 D171 -0.00026 D172 -0.00525 D173 0.03685 D174 -0.00785 D175 0.01346 D176 -0.00465 D177 -0.00118 D178 0.01005 D179 -0.00683 D180 -0.00160 D181 -0.07436 D182 -0.02968 D183 -0.07571 D184 0.02541 D185 -0.04336 D186 0.00429 D187 -0.02940 D188 -0.01484 D189 -0.00254 D190 -0.00046 D191 0.01410 D192 0.02640 D193 -0.03251 D194 -0.01796 D195 -0.00566 D196 0.02095 D197 -0.03276 D198 -0.03210 D199 0.06062 D200 0.00691 D201 0.00757 D202 0.02989 D203 -0.02381 D204 -0.02316 D205 0.01160 D206 0.00050 D207 0.01622 D208 0.01430 D209 0.06014 D210 0.02555 D211 -0.02052 D212 0.02531 D213 -0.00928 D214 -0.01077 D215 0.03507 D216 0.00048 D217 0.04045 D218 0.00992 D219 0.01340 D220 0.02464 D221 -0.00589 D222 -0.00242 D223 0.02584 D224 -0.00469 D225 -0.00121 D226 0.00963 D227 0.02860 D228 0.00314 D229 0.01466 D230 0.03363 D231 0.00817 D232 0.00714 D233 0.02611 D234 0.00065 D235 -0.01221 D236 -0.03529 D237 0.00081 D238 -0.02950 D239 0.01103 D240 -0.00737 D241 0.03500 D242 -0.00908 D243 0.00434 D244 0.00765 D245 -0.01699 D246 -0.00129 D247 -0.03335 D248 -0.05799 D249 -0.04230 D250 0.02228 D251 -0.00236 D252 0.01333 D253 0.08395 D254 0.05829 D255 0.06362 D256 0.02671 D257 0.02903 D258 0.05447 D259 -0.01192 D260 0.03332 D261 -0.01706 D262 -0.01268 D263 -0.01566 D264 -0.01998 Eigenvalue 2 out of range, new value = 0.004114 Eigenvector: 1 R1 0.00840 R2 0.00776 R3 0.02285 R4 -0.00410 R5 -0.00962 R6 -0.00327 R7 -0.00393 R8 0.01872 R9 -0.01114 R10 0.00863 R11 -0.00158 R12 -0.00679 R13 -0.00141 R14 -0.00045 R15 0.00032 R16 0.00379 R17 -0.00205 R18 -0.00201 R19 0.00690 R20 -0.01125 R21 0.00463 R22 -0.01689 R23 0.00085 R24 0.00060 R25 0.00591 R26 0.00456 R27 -0.00198 R28 0.00126 R29 -0.00295 R30 -0.00104 R31 0.00393 R32 -0.00525 R33 -0.00061 R34 0.00134 R35 0.00344 R36 0.00066 R37 -0.00262 R38 0.00169 R39 -0.00383 R40 0.00226 R41 0.00070 R42 -0.00789 R43 -0.00032 R44 0.00159 R45 0.00156 R46 -0.00638 R47 -0.00292 R48 0.00181 R49 -0.00016 R50 -0.00109 R51 0.00546 R52 -0.00224 R53 -0.00292 R54 0.00045 R55 0.00417 R56 0.00400 R57 -0.00248 R58 -0.00693 R59 0.00670 R60 0.00167 R61 -0.00076 R62 0.00299 R63 0.00681 R64 0.01075 R65 0.00500 R66 0.00116 R67 -0.00005 R68 0.00151 R69 0.00869 R70 -0.00831 R71 0.01284 R72 -0.00210 R73 -0.00246 R74 0.00875 R75 0.00313 R76 0.00129 R77 0.00134 R78 -0.00226 R79 -0.00717 R80 0.00291 R81 -0.00194 R82 -0.00160 R83 0.00418 R84 0.01474 R85 -0.00096 R86 -0.00130 R87 -0.00475 R88 0.00568 R89 0.00265 R90 0.00048 A1 0.00562 A2 0.01492 A3 -0.00028 A4 -0.01091 A5 -0.00612 A6 -0.00365 A7 0.02460 A8 -0.00328 A9 -0.00116 A10 -0.00122 A11 -0.02076 A12 0.00041 A13 -0.00975 A14 -0.01311 A15 0.00027 A16 -0.01067 A17 0.02453 A18 0.01132 A19 -0.01380 A20 -0.00805 A21 0.00561 A22 0.00630 A23 -0.00952 A24 -0.00429 A25 0.00471 A26 -0.00347 A27 0.00167 A28 -0.00576 A29 -0.00063 A30 0.00761 A31 -0.00525 A32 0.00213 A33 -0.00594 A34 0.00769 A35 0.00791 A36 0.00724 A37 -0.00960 A38 -0.00765 A39 0.06918 A40 0.00708 A41 -0.00911 A42 -0.00152 A43 0.02407 A44 -0.02157 A45 -0.00032 A46 -0.00218 A47 -0.00692 A48 0.00622 A49 -0.00421 A50 0.00085 A51 -0.00066 A52 -0.00220 A53 0.00008 A54 0.01970 A55 -0.01923 A56 -0.01007 A57 0.00320 A58 0.00430 A59 0.01067 A60 0.00254 A61 -0.01098 A62 0.00670 A63 0.00705 A64 -0.00584 A65 -0.00650 A66 -0.00010 A67 -0.00208 A68 -0.00086 A69 0.00326 A70 -0.00030 A71 -0.00231 A72 -0.00334 A73 0.00362 A74 0.00290 A75 0.02312 A76 -0.01473 A77 0.00253 A78 -0.00244 A79 -0.00924 A80 0.00162 A81 0.01765 A82 0.00759 A83 -0.00681 A84 -0.00090 A85 -0.00035 A86 -0.00608 A87 0.00659 A88 0.00557 A89 -0.00669 A90 -0.00537 A91 -0.00202 A92 0.00642 A93 0.00255 A94 0.00444 A95 -0.01328 A96 0.01322 A97 -0.00772 A98 -0.00259 A99 0.00596 A100 -0.00786 A101 -0.00859 A102 0.00627 A103 0.00272 A104 0.00262 A105 -0.00351 A106 0.00018 A107 0.00895 A108 -0.01546 A109 -0.00088 A110 -0.00602 A111 -0.00895 A112 0.02335 A113 -0.00674 A114 0.00368 A115 0.00758 A116 -0.00645 A117 0.00599 A118 -0.00405 A119 0.00484 A120 -0.01561 A121 -0.00204 A122 0.00946 A123 -0.00523 A124 0.00821 A125 -0.00664 A126 0.00050 A127 -0.00186 A128 0.01079 A129 0.00243 A130 0.00468 A131 -0.00413 A132 -0.00505 A133 -0.00409 A134 0.00655 A135 0.00386 A136 -0.01450 A137 0.00407 A138 0.01359 A139 -0.00871 A140 0.00167 A141 -0.00453 A142 -0.00926 A143 0.01065 A144 -0.00694 A145 0.01579 A146 0.00285 A147 -0.01435 A148 0.00449 A149 -0.00376 A150 0.00031 A151 0.00095 A152 -0.00562 A153 0.00361 A154 -0.00645 A155 -0.00765 A156 -0.00307 A157 0.00251 A158 0.01264 A159 -0.00087 A160 -0.00402 A161 -0.00212 A162 -0.00900 A163 0.01358 A164 -0.01195 A165 -0.00240 D1 0.08513 D2 0.07165 D3 0.07407 D4 0.08380 D5 0.07032 D6 0.07274 D7 0.08933 D8 0.07585 D9 0.07827 D10 -0.00773 D11 -0.02316 D12 -0.00794 D13 -0.04971 D14 -0.02710 D15 -0.04905 D16 -0.04034 D17 -0.01773 D18 -0.03968 D19 -0.05668 D20 -0.03407 D21 -0.05602 D22 -0.07362 D23 -0.06485 D24 -0.07341 D25 0.10690 D26 0.10417 D27 0.10990 D28 0.07954 D29 0.07681 D30 0.08254 D31 0.10354 D32 0.10081 D33 0.10654 D34 -0.00802 D35 -0.00081 D36 -0.00251 D37 -0.00841 D38 -0.01899 D39 -0.01894 D40 -0.01724 D41 -0.02783 D42 -0.02777 D43 -0.02251 D44 -0.03310 D45 -0.03304 D46 0.42755 D47 0.42761 D48 0.44776 D49 0.00807 D50 0.03768 D51 0.03082 D52 -0.07757 D53 -0.06861 D54 -0.07243 D55 -0.01338 D56 -0.01159 D57 -0.01566 D58 -0.00897 D59 -0.00845 D60 -0.01020 D61 -0.00548 D62 -0.00496 D63 -0.00671 D64 -0.00589 D65 -0.00537 D66 -0.00712 D67 0.04929 D68 0.04136 D69 0.03887 D70 0.06016 D71 0.05223 D72 0.04974 D73 0.04882 D74 0.04089 D75 0.03840 D76 0.04606 D77 0.04247 D78 0.05500 D79 0.00835 D80 0.02818 D81 0.01648 D82 -0.12044 D83 -0.11121 D84 -0.12006 D85 0.01285 D86 0.01531 D87 0.01305 D88 0.01232 D89 0.01360 D90 0.00764 D91 0.01385 D92 0.01513 D93 0.00917 D94 0.01555 D95 0.01682 D96 0.01087 D97 -0.04122 D98 -0.03667 D99 -0.03977 D100 0.04372 D101 0.04080 D102 0.04682 D103 0.03878 D104 0.03386 D105 0.03996 D106 -0.03808 D107 -0.03791 D108 -0.03434 D109 -0.04178 D110 -0.04161 D111 -0.03804 D112 -0.03874 D113 -0.03856 D114 -0.03499 D115 -0.00104 D116 0.00179 D117 0.00721 D118 -0.01086 D119 -0.00803 D120 -0.00261 D121 -0.00463 D122 -0.00180 D123 0.00362 D124 0.04261 D125 0.05700 D126 0.04976 D127 0.05224 D128 0.06662 D129 0.05939 D130 0.04704 D131 0.06142 D132 0.05419 D133 -0.01295 D134 -0.01895 D135 -0.01358 D136 -0.01094 D137 -0.01694 D138 -0.01158 D139 -0.01014 D140 -0.01614 D141 -0.01078 D142 0.00366 D143 0.00400 D144 0.00732 D145 0.00195 D146 0.00060 D147 -0.00569 D148 -0.00298 D149 -0.00433 D150 -0.01062 D151 -0.00857 D152 -0.00992 D153 -0.01621 D154 0.01544 D155 0.00240 D156 0.02170 D157 -0.00241 D158 -0.01545 D159 0.00384 D160 0.00976 D161 -0.00328 D162 0.01601 D163 -0.00376 D164 -0.01320 D165 -0.01185 D166 0.01093 D167 0.00651 D168 0.00618 D169 0.01458 D170 0.01015 D171 0.00982 D172 0.01066 D173 0.00624 D174 0.00591 D175 -0.04139 D176 -0.03667 D177 -0.04011 D178 -0.00417 D179 -0.00602 D180 -0.01390 D181 0.03331 D182 0.01534 D183 0.01609 D184 0.01576 D185 0.01988 D186 0.01973 D187 0.00204 D188 0.00013 D189 0.00825 D190 0.00705 D191 0.00515 D192 0.01326 D193 0.00969 D194 0.00779 D195 0.01590 D196 0.01457 D197 0.00465 D198 0.00864 D199 0.03277 D200 0.02286 D201 0.02684 D202 0.01316 D203 0.00325 D204 0.00723 D205 -0.03962 D206 -0.04435 D207 -0.04469 D208 -0.01452 D209 -0.03558 D210 -0.01973 D211 -0.01067 D212 -0.03173 D213 -0.01588 D214 -0.00548 D215 -0.02654 D216 -0.01070 D217 0.03946 D218 0.03786 D219 0.03548 D220 0.02982 D221 0.02822 D222 0.02584 D223 0.03059 D224 0.02899 D225 0.02661 D226 0.01782 D227 0.03590 D228 0.02947 D229 0.00804 D230 0.02612 D231 0.01969 D232 0.02059 D233 0.03868 D234 0.03225 D235 -0.03942 D236 -0.04073 D237 -0.04476 D238 0.00014 D239 0.00885 D240 0.00384 D241 0.02231 D242 0.01808 D243 0.01604 D244 -0.02020 D245 -0.02032 D246 -0.02241 D247 -0.02604 D248 -0.02616 D249 -0.02825 D250 -0.02200 D251 -0.02212 D252 -0.02421 D253 0.08882 D254 0.08426 D255 0.08655 D256 -0.05042 D257 -0.05870 D258 -0.06192 D259 -0.02611 D260 -0.02732 D261 -0.02589 D262 0.02434 D263 0.02169 D264 0.02582 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.23694 -0.23694 Cosine: 0.993 > 0.970 Length: 1.220 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.11643409 RMS(Int)= 0.02435323 Iteration 2 RMS(Cart)= 0.01772318 RMS(Int)= 0.00899960 Iteration 3 RMS(Cart)= 0.00929951 RMS(Int)= 0.00055916 Iteration 4 RMS(Cart)= 0.00055528 RMS(Int)= 0.00007948 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00007947 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93390 0.00411 0.00087 -0.00812 -0.00734 2.92656 R2 2.70554 -0.00052 0.00007 -0.00632 -0.00625 2.69929 R3 2.91356 -0.00022 -0.00096 -0.02459 -0.02568 2.88788 R4 2.08024 0.00020 -0.00022 0.00425 0.00403 2.08426 R5 2.72175 0.00100 -0.00012 0.01027 0.01002 2.73177 R6 2.89573 0.00210 -0.00031 0.00402 0.00371 2.89944 R7 2.06268 0.00097 -0.00014 0.00395 0.00381 2.06650 R8 2.63319 0.00025 0.00053 -0.01852 -0.01799 2.61520 R9 2.88382 -0.00084 -0.00097 0.01349 0.01267 2.89649 R10 2.70790 -0.00125 -0.00032 -0.01109 -0.01142 2.69648 R11 2.07015 0.00034 0.00059 0.00156 0.00216 2.07231 R12 2.65126 -0.00003 0.00020 0.00551 0.00587 2.65712 R13 2.67610 0.00031 -0.00047 0.00305 0.00257 2.67867 R14 2.07316 0.00004 0.00010 0.00023 0.00033 2.07349 R15 2.07410 0.00030 -0.00006 -0.00026 -0.00032 2.07378 R16 2.70172 -0.00062 0.00027 -0.00499 -0.00472 2.69700 R17 2.94801 0.00064 -0.00033 -0.00014 -0.00048 2.94753 R18 2.08265 -0.00010 0.00001 0.00206 0.00207 2.08472 R19 2.88704 -0.00424 -0.00050 -0.01051 -0.01098 2.87606 R20 2.68314 0.00197 0.00078 0.01504 0.01581 2.69895 R21 2.07116 0.00010 -0.00054 -0.00511 -0.00566 2.06550 R22 1.83309 0.00189 0.00033 0.02158 0.02192 1.85501 R23 2.68948 -0.00125 0.00028 -0.00074 -0.00045 2.68903 R24 2.06228 0.00032 -0.00001 0.00020 0.00018 2.06247 R25 2.65846 0.00071 0.00096 -0.00976 -0.00880 2.64966 R26 2.69700 0.00199 -0.00009 -0.00284 -0.00291 2.69409 R27 2.88678 -0.00047 0.00013 0.00326 0.00338 2.89016 R28 2.69068 -0.00078 0.00012 -0.00034 -0.00022 2.69045 R29 2.06945 0.00122 -0.00028 0.00365 0.00337 2.07282 R30 1.84000 -0.00023 0.00020 0.00115 0.00134 1.84134 R31 2.71789 -0.00170 0.00040 -0.00453 -0.00413 2.71376 R32 2.66721 0.00052 -0.00086 0.00729 0.00641 2.67362 R33 2.90122 0.00043 -0.00005 0.00240 0.00230 2.90352 R34 2.07166 -0.00020 -0.00002 -0.00085 -0.00086 2.07080 R35 2.91502 -0.00154 0.00012 -0.00417 -0.00404 2.91098 R36 2.88299 0.00024 -0.00003 -0.00037 -0.00040 2.88258 R37 2.07045 0.00051 -0.00002 0.00312 0.00310 2.07355 R38 2.88329 -0.00127 0.00046 -0.00252 -0.00208 2.88121 R39 2.68070 0.00038 -0.00020 0.00430 0.00410 2.68480 R40 2.08230 -0.00034 0.00013 -0.00232 -0.00219 2.08011 R41 1.83683 -0.00049 0.00004 -0.00105 -0.00100 1.83583 R42 2.91253 -0.00038 -0.00009 0.00727 0.00719 2.91972 R43 2.90737 -0.00032 0.00018 -0.00143 -0.00125 2.90612 R44 2.07286 -0.00031 0.00020 -0.00271 -0.00251 2.07035 R45 2.72214 -0.00070 -0.00021 -0.00019 -0.00038 2.72175 R46 2.88500 0.00098 -0.00003 0.00592 0.00586 2.89087 R47 2.66878 0.00047 -0.00006 0.00348 0.00341 2.67219 R48 2.09074 -0.00059 0.00022 -0.00218 -0.00196 2.08878 R49 2.70317 0.00012 -0.00004 0.00065 0.00061 2.70378 R50 2.08062 0.00010 -0.00014 0.00109 0.00095 2.08157 R51 2.69874 -0.00346 0.00067 -0.00782 -0.00715 2.69159 R52 2.07551 0.00082 -0.00014 0.00267 0.00253 2.07804 R53 2.08214 0.00005 -0.00031 0.00309 0.00278 2.08492 R54 1.83831 -0.00024 0.00005 -0.00038 -0.00033 1.83798 R55 2.71694 0.00022 -0.00014 -0.00245 -0.00259 2.71435 R56 2.88361 -0.00165 0.00050 -0.00646 -0.00596 2.87765 R57 2.07672 0.00023 -0.00008 0.00307 0.00298 2.07970 R58 2.91039 0.00085 -0.00006 0.00625 0.00620 2.91658 R59 2.69038 0.00100 0.00011 -0.00629 -0.00618 2.68420 R60 2.06985 0.00008 0.00009 -0.00150 -0.00141 2.06844 R61 2.93254 -0.00148 0.00050 -0.00078 -0.00022 2.93232 R62 2.86549 -0.00074 0.00012 -0.00352 -0.00340 2.86209 R63 2.06934 -0.00053 0.00020 -0.00659 -0.00639 2.06296 R64 2.89469 0.00110 0.00071 -0.01132 -0.01059 2.88410 R65 2.71102 0.00068 -0.00020 -0.00321 -0.00341 2.70761 R66 2.06677 -0.00052 0.00006 -0.00137 -0.00130 2.06547 R67 1.84028 -0.00058 0.00010 -0.00036 -0.00026 1.84003 R68 1.83042 -0.00048 0.00007 -0.00187 -0.00180 1.82862 R69 1.83149 -0.00065 0.00029 -0.00921 -0.00893 1.82257 R70 2.63922 0.00145 -0.00063 0.00743 0.00680 2.64602 R71 2.67635 -0.00092 0.00028 -0.01205 -0.01177 2.66458 R72 2.08257 0.00004 0.00001 0.00159 0.00160 2.08417 R73 2.07489 0.00034 -0.00017 0.00281 0.00264 2.07754 R74 2.89838 -0.00000 0.00040 -0.00951 -0.00911 2.88927 R75 2.67640 -0.00264 0.00011 -0.00174 -0.00164 2.67477 R76 2.07751 -0.00084 -0.00007 -0.00011 -0.00017 2.07734 R77 1.83843 -0.00092 0.00011 -0.00242 -0.00231 1.83612 R78 2.67028 -0.00114 -0.00036 0.00097 0.00060 2.67088 R79 2.08497 0.00058 -0.00049 0.00732 0.00683 2.09181 R80 2.70673 0.00055 -0.00011 -0.00051 -0.00062 2.70611 R81 2.07814 0.00023 -0.00003 0.00162 0.00158 2.07972 R82 2.07174 0.00019 -0.00008 0.00143 0.00135 2.07309 R83 1.84023 -0.00126 0.00018 -0.00464 -0.00446 1.83578 R84 2.69927 -0.00209 0.00117 -0.01668 -0.01551 2.68376 R85 2.07177 0.00001 -0.00019 0.00185 0.00167 2.07344 R86 1.85202 0.00010 -0.00000 0.00172 0.00172 1.85374 R87 1.83515 0.00140 -0.00007 0.00412 0.00405 1.83920 R88 1.84797 -0.00093 0.00009 -0.00518 -0.00509 1.84288 R89 1.83261 -0.00083 0.00019 -0.00288 -0.00269 1.82992 R90 1.83360 -0.00028 -0.00005 -0.00036 -0.00041 1.83319 A1 1.81869 0.00627 0.00026 -0.00558 -0.00519 1.81350 A2 1.98576 -0.00159 -0.00103 -0.01335 -0.01488 1.97088 A3 1.92372 0.00084 0.00004 0.00013 0.00043 1.92415 A4 1.93500 -0.00306 0.00033 0.01375 0.01431 1.94931 A5 1.91410 -0.00136 0.00001 0.00087 0.00071 1.91481 A6 1.88580 -0.00099 0.00040 0.00428 0.00462 1.89042 A7 2.00012 -0.00176 0.00152 -0.01836 -0.01717 1.98295 A8 1.97503 0.00612 -0.00111 0.00567 0.00458 1.97961 A9 1.89058 0.00039 -0.00008 -0.00144 -0.00139 1.88919 A10 1.78494 -0.00401 0.00153 0.00023 0.00206 1.78699 A11 1.90159 0.00022 -0.00069 0.01814 0.01742 1.91901 A12 1.90811 -0.00125 -0.00123 -0.00317 -0.00448 1.90364 A13 2.07098 -0.01444 -0.00102 0.00229 0.00126 2.07224 A14 1.96122 0.00140 -0.00073 0.01881 0.01768 1.97890 A15 1.90666 -0.00075 -0.00171 0.00247 0.00102 1.90768 A16 1.85985 0.00022 -0.00058 0.01195 0.01136 1.87120 A17 1.92237 -0.00192 -0.00338 -0.03049 -0.03392 1.88846 A18 1.91383 0.00032 0.00167 -0.01635 -0.01459 1.89924 A19 1.89804 0.00081 0.00517 0.01528 0.02005 1.91810 A20 2.04907 0.00175 -0.00020 0.01242 0.01164 2.06071 A21 1.97398 0.00892 -0.00263 -0.00744 -0.01010 1.96388 A22 1.88183 -0.00128 0.00026 -0.00805 -0.00785 1.87398 A23 1.90638 -0.00364 0.00148 0.01156 0.01306 1.91944 A24 1.93312 -0.00576 0.00004 0.00042 0.00036 1.93348 A25 1.88796 0.00044 0.00120 -0.00150 -0.00025 1.88770 A26 1.87826 0.00097 -0.00022 0.00594 0.00573 1.88399 A27 1.81083 0.00522 0.00000 0.00217 0.00223 1.81306 A28 1.97444 -0.00447 0.00021 0.00490 0.00511 1.97956 A29 1.92571 -0.00041 -0.00019 -0.00126 -0.00146 1.92425 A30 1.95007 -0.00039 0.00076 -0.00852 -0.00784 1.94223 A31 1.91610 -0.00125 -0.00043 0.00469 0.00425 1.92035 A32 1.88614 0.00133 -0.00035 -0.00175 -0.00207 1.88407 A33 1.91865 0.00062 0.00044 0.00724 0.00761 1.92626 A34 1.93830 -0.00022 -0.00295 -0.01129 -0.01430 1.92400 A35 1.91624 -0.00102 0.00009 -0.01087 -0.01077 1.90547 A36 1.97470 -0.00024 0.00188 -0.00875 -0.00675 1.96795 A37 1.87563 0.00012 0.00114 0.00979 0.01086 1.88649 A38 1.83714 0.00069 -0.00051 0.01443 0.01385 1.85099 A39 1.86236 -0.00274 -0.00457 -0.08522 -0.08978 1.77258 A40 1.91398 -0.00027 -0.00134 -0.00800 -0.00951 1.90447 A41 1.98587 0.00221 -0.00019 0.01035 0.00996 1.99583 A42 1.84729 -0.00036 0.00031 0.00197 0.00226 1.84955 A43 1.85162 -0.00273 0.00115 -0.02783 -0.02673 1.82489 A44 1.94654 0.00086 0.00006 0.02606 0.02629 1.97283 A45 1.92048 0.00039 -0.00002 -0.00092 -0.00079 1.91969 A46 2.05780 -0.01818 0.00150 -0.00265 -0.00115 2.05665 A47 2.04760 -0.00187 0.00011 0.00247 0.00246 2.05006 A48 1.93147 0.00075 0.00022 -0.00610 -0.00595 1.92552 A49 1.92578 -0.00055 -0.00013 0.00316 0.00307 1.92885 A50 1.86565 0.00054 -0.00064 -0.00073 -0.00136 1.86428 A51 1.93081 0.00034 0.00048 0.00214 0.00262 1.93343 A52 1.88970 -0.00118 0.00006 0.00190 0.00199 1.89169 A53 1.91899 0.00009 -0.00002 -0.00049 -0.00053 1.91846 A54 1.84656 0.00037 0.00021 -0.01919 -0.01898 1.82758 A55 2.05536 0.00195 0.00008 0.01482 0.01491 2.07027 A56 1.97390 0.00311 -0.00159 0.01345 0.01191 1.98581 A57 1.88700 0.00185 0.00053 -0.00486 -0.00429 1.88271 A58 1.92711 -0.00305 0.00005 -0.00470 -0.00465 1.92246 A59 1.90753 -0.00177 0.00004 -0.00572 -0.00581 1.90172 A60 1.84004 -0.00089 0.00118 -0.00711 -0.00587 1.83417 A61 1.92839 0.00067 -0.00022 0.00928 0.00910 1.93748 A62 1.96621 0.00071 0.00034 -0.00668 -0.00636 1.95984 A63 1.94009 -0.00044 -0.00040 -0.00717 -0.00755 1.93254 A64 1.84058 0.00000 0.00037 0.00731 0.00770 1.84828 A65 1.96751 -0.00030 -0.00023 0.00607 0.00580 1.97331 A66 1.85938 -0.00071 0.00001 -0.00085 -0.00082 1.85856 A67 1.88152 0.00077 -0.00005 0.00219 0.00214 1.88366 A68 1.92638 -0.00118 0.00025 0.00275 0.00295 1.92933 A69 1.88476 0.00047 0.00012 -0.00163 -0.00149 1.88327 A70 1.88360 0.00044 -0.00003 -0.00045 -0.00049 1.88311 A71 1.95329 -0.00032 -0.00008 0.00133 0.00127 1.95456 A72 1.88142 0.00097 -0.00041 0.00264 0.00223 1.88365 A73 1.93347 -0.00038 0.00016 -0.00469 -0.00453 1.92893 A74 1.84068 -0.00029 0.00023 -0.00248 -0.00226 1.83842 A75 1.85565 -0.00200 0.00068 -0.01925 -0.01855 1.83710 A76 1.93280 0.00134 -0.00046 0.00995 0.00947 1.94227 A77 1.91367 -0.00007 0.00013 -0.00396 -0.00380 1.90987 A78 1.93776 0.00032 -0.00004 0.00021 0.00017 1.93793 A79 1.89125 0.00085 -0.00063 0.01243 0.01178 1.90303 A80 1.93080 -0.00050 0.00033 -0.00003 0.00026 1.93107 A81 2.00624 0.00164 -0.00092 -0.01254 -0.01357 1.99268 A82 1.90141 0.00070 0.00066 -0.00794 -0.00740 1.89401 A83 1.92397 -0.00093 -0.00050 0.00693 0.00648 1.93045 A84 1.86116 0.00041 -0.00009 0.00207 0.00201 1.86317 A85 1.94535 0.00130 -0.00026 0.00102 0.00082 1.94617 A86 1.89765 -0.00134 -0.00002 0.00598 0.00599 1.90363 A87 1.93203 -0.00017 0.00024 -0.00807 -0.00785 1.92418 A88 1.88061 0.00038 0.00006 -0.00382 -0.00380 1.87681 A89 1.94210 -0.00034 -0.00043 0.00636 0.00595 1.94804 A90 1.94665 0.00033 -0.00022 0.00569 0.00545 1.95210 A91 1.86693 0.00041 -0.00008 0.00180 0.00174 1.86867 A92 1.90735 -0.00071 0.00043 -0.00711 -0.00667 1.90068 A93 1.91782 -0.00008 0.00027 -0.00336 -0.00313 1.91470 A94 1.87905 -0.00139 -0.00017 -0.00525 -0.00547 1.87358 A95 1.91290 0.00044 -0.00046 0.01315 0.01269 1.92559 A96 1.91695 0.00001 0.00059 -0.01284 -0.01226 1.90469 A97 1.93531 0.00093 -0.00090 0.00949 0.00856 1.94387 A98 1.92363 0.00033 0.00004 0.00300 0.00297 1.92660 A99 1.89606 -0.00032 0.00090 -0.00756 -0.00662 1.88944 A100 1.84341 0.00034 -0.00021 0.00884 0.00863 1.85205 A101 1.92120 0.00021 -0.00030 0.00508 0.00478 1.92598 A102 1.99935 -0.00038 0.00093 -0.00573 -0.00480 1.99455 A103 1.88951 -0.00009 0.00021 -0.00127 -0.00107 1.88844 A104 1.86110 0.00025 -0.00036 -0.00190 -0.00225 1.85885 A105 1.90707 0.00003 -0.00028 0.00443 0.00413 1.91120 A106 1.88391 -0.00001 -0.00025 -0.00022 -0.00047 1.88344 A107 1.94856 -0.00011 0.00116 -0.00704 -0.00594 1.94262 A108 1.96402 -0.00052 0.00023 0.01031 0.01054 1.97457 A109 1.88196 0.00015 -0.00053 0.00191 0.00141 1.88337 A110 1.93457 0.00086 -0.00096 0.00987 0.00888 1.94345 A111 1.89501 -0.00011 -0.00041 0.00670 0.00631 1.90132 A112 1.83413 -0.00029 0.00045 -0.02288 -0.02241 1.81172 A113 1.93067 -0.00041 -0.00043 0.00223 0.00179 1.93246 A114 1.86296 -0.00004 -0.00020 -0.00221 -0.00243 1.86054 A115 1.92066 0.00018 -0.00007 -0.00841 -0.00847 1.91219 A116 1.93965 -0.00063 0.00111 0.00759 0.00870 1.94835 A117 1.90681 0.00043 0.00041 -0.00403 -0.00365 1.90315 A118 1.90262 0.00047 -0.00086 0.00483 0.00396 1.90658 A119 1.92014 -0.00125 0.00063 -0.00653 -0.00593 1.91421 A120 1.93242 0.00030 -0.00040 0.01665 0.01625 1.94868 A121 1.89154 0.00058 -0.00054 0.00117 0.00064 1.89218 A122 1.98152 0.00011 0.00088 -0.00966 -0.00873 1.97279 A123 1.90883 0.00077 -0.00026 0.00429 0.00401 1.91284 A124 1.82526 -0.00040 -0.00042 -0.00541 -0.00587 1.81939 A125 1.83029 0.00034 -0.00033 0.00908 0.00875 1.83904 A126 1.90191 0.00016 0.00004 -0.00064 -0.00060 1.90130 A127 1.92874 0.00331 -0.00026 0.00760 0.00734 1.93608 A128 2.02401 -0.00057 0.00059 -0.00946 -0.00886 2.01514 A129 1.91481 0.00028 0.00030 -0.00268 -0.00238 1.91242 A130 1.86505 -0.00031 -0.00053 -0.00276 -0.00329 1.86176 A131 1.90538 -0.00013 0.00023 0.00337 0.00360 1.90899 A132 1.94166 0.00023 -0.00023 0.00397 0.00373 1.94539 A133 1.95430 -0.00012 -0.00007 0.00442 0.00435 1.95865 A134 1.88001 0.00003 0.00028 -0.00664 -0.00636 1.87365 A135 1.93770 -0.00050 0.00033 -0.00170 -0.00138 1.93633 A136 1.96061 0.00102 -0.00021 0.00888 0.00864 1.96925 A137 1.89440 0.00005 0.00013 -0.00338 -0.00326 1.89115 A138 1.94188 -0.00079 -0.00004 -0.01172 -0.01173 1.93015 A139 1.85911 0.00092 0.00006 0.00603 0.00610 1.86521 A140 1.86513 -0.00068 -0.00026 0.00211 0.00186 1.86699 A141 1.87723 0.00016 -0.00034 0.00701 0.00667 1.88390 A142 1.89191 0.00045 -0.00072 0.00457 0.00377 1.89569 A143 1.96400 -0.00084 0.00127 -0.00613 -0.00490 1.95910 A144 1.87705 -0.00003 -0.00033 0.00554 0.00521 1.88226 A145 1.97582 0.00096 0.00033 -0.01498 -0.01466 1.96117 A146 1.89191 -0.00038 0.00079 -0.00334 -0.00253 1.88938 A147 1.85928 -0.00021 -0.00138 0.01547 0.01409 1.87337 A148 1.90212 0.00030 -0.00089 -0.00251 -0.00340 1.89872 A149 1.90293 0.00015 -0.00004 0.00433 0.00429 1.90722 A150 1.89069 -0.00020 0.00021 0.00005 0.00026 1.89095 A151 1.93233 -0.00044 0.00019 -0.00215 -0.00195 1.93038 A152 1.92843 0.00027 0.00032 0.00344 0.00376 1.93219 A153 1.90669 -0.00008 0.00020 -0.00308 -0.00288 1.90381 A154 1.87141 0.00131 -0.00023 0.00739 0.00716 1.87857 A155 1.96048 0.00025 -0.00029 0.01032 0.01002 1.97051 A156 1.97458 0.00020 -0.00028 0.00526 0.00503 1.97961 A157 1.83666 -0.00047 0.00038 -0.00428 -0.00391 1.83275 A158 1.84778 -0.00040 0.00013 -0.01346 -0.01334 1.83445 A159 1.92427 0.00015 0.00018 0.00001 0.00019 1.92446 A160 1.92133 0.00030 -0.00011 0.00251 0.00238 1.92371 A161 1.87065 -0.00078 -0.00015 -0.00043 -0.00057 1.87007 A162 1.84920 -0.00181 -0.00095 0.01562 0.01466 1.86386 A163 1.88929 -0.00037 0.00012 -0.01326 -0.01314 1.87614 A164 1.88330 0.00055 -0.00032 0.01177 0.01145 1.89475 A165 1.88095 0.00010 0.00016 -0.00013 0.00003 1.88098 D1 -2.70315 0.00106 0.00158 -0.06080 -0.05903 -2.76218 D2 1.54242 0.00310 -0.00070 -0.05220 -0.05288 1.48954 D3 -0.57623 0.00044 0.00165 -0.05085 -0.04920 -0.62543 D4 -0.59366 0.00058 0.00157 -0.05510 -0.05316 -0.64682 D5 -2.63128 0.00263 -0.00070 -0.04649 -0.04701 -2.67829 D6 1.53326 -0.00003 0.00165 -0.04515 -0.04333 1.48993 D7 1.52759 -0.00119 0.00140 -0.05882 -0.05723 1.47035 D8 -0.51003 0.00085 -0.00087 -0.05021 -0.05108 -0.56112 D9 -2.62868 -0.00181 0.00148 -0.04887 -0.04740 -2.67608 D10 -2.89751 -0.00539 0.00166 0.00410 0.00550 -2.89201 D11 1.24260 -0.00567 0.00257 0.01606 0.01884 1.26144 D12 -0.83843 -0.00168 0.00186 0.00165 0.00355 -0.83488 D13 0.68677 0.00032 0.00059 0.02705 0.02786 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D228 -1.05899 0.00046 -0.00079 -0.00532 -0.00612 -1.06511 D229 -3.13316 -0.00004 -0.00054 0.01158 0.01105 -3.12212 D230 -0.94125 -0.00011 0.00080 -0.00362 -0.00280 -0.94405 D231 1.11751 -0.00004 -0.00019 0.00437 0.00421 1.12172 D232 -1.10218 0.00004 -0.00070 0.00177 0.00107 -1.10110 D233 1.08974 -0.00003 0.00065 -0.01343 -0.01278 1.07696 D234 -3.13469 0.00004 -0.00035 -0.00543 -0.00576 -3.14045 D235 1.27502 0.00010 -0.00613 0.05863 0.05248 1.32750 D236 -0.89484 0.00144 -0.00731 0.06151 0.05425 -0.84059 D237 -2.97432 0.00070 -0.00720 0.06500 0.05777 -2.91655 D238 -1.01102 -0.00002 -0.00057 0.00637 0.00579 -1.00524 D239 1.07985 -0.00021 -0.00082 0.00012 -0.00068 1.07917 D240 -3.10504 -0.00004 -0.00087 0.00337 0.00250 -3.10254 D241 -3.13173 -0.00031 0.00397 -0.03059 -0.02662 3.12483 D242 1.09153 -0.00024 0.00457 -0.02791 -0.02333 1.06820 D243 -1.01327 -0.00036 0.00442 -0.02523 -0.02080 -1.03407 D244 0.88898 0.00052 -0.00172 0.00676 0.00502 0.89401 D245 -1.27419 0.00038 -0.00128 0.00306 0.00179 -1.27240 D246 2.93134 0.00018 -0.00131 0.00787 0.00654 2.93788 D247 3.08636 0.00088 -0.00178 0.00826 0.00648 3.09284 D248 0.92319 0.00074 -0.00134 0.00456 0.00325 0.92644 D249 -1.15446 0.00054 -0.00138 0.00937 0.00800 -1.14646 D250 -1.17032 0.00019 -0.00208 0.00816 0.00607 -1.16425 D251 2.94969 0.00005 -0.00164 0.00446 0.00283 2.95253 D252 0.87204 -0.00015 -0.00168 0.00927 0.00758 0.87963 D253 1.42933 -0.00074 -0.00377 -0.01801 -0.02180 1.40754 D254 -0.75530 -0.00025 -0.00400 -0.01344 -0.01743 -0.77273 D255 -2.77810 -0.00054 -0.00390 -0.01571 -0.01960 -2.79771 D256 1.69406 0.00080 -0.01743 0.02693 0.00953 1.70359 D257 -0.45865 0.00011 -0.01772 0.03729 0.01949 -0.43916 D258 -2.53632 0.00017 -0.01798 0.03992 0.02198 -2.51434 D259 -2.96996 -0.00012 -0.00304 -0.00033 -0.00337 -2.97333 D260 -0.87704 -0.00001 -0.00353 0.00210 -0.00143 -0.87846 D261 1.23771 -0.00022 -0.00294 -0.00091 -0.00384 1.23386 D262 1.18476 -0.00041 0.00888 -0.03429 -0.02541 1.15935 D263 -2.94412 -0.00025 0.00843 -0.02751 -0.01909 -2.96321 D264 -0.86452 -0.00015 0.00866 -0.03393 -0.02528 -0.88980 Item Value Threshold Converged? Maximum Force 0.018177 0.002500 NO RMS Force 0.001736 0.001667 NO Maximum Displacement 1.164384 0.010000 NO RMS Displacement 0.124552 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057274 0.862629 -1.616545 2 6 0 0.726983 -0.469279 -1.519910 3 8 0 -0.900873 0.848683 -0.463949 4 6 0 0.853474 2.089658 -1.634981 5 8 0 1.964958 -0.467812 -2.266336 6 6 0 -0.021675 -1.663304 -2.126499 7 6 0 -1.949392 1.749347 -0.396062 8 6 0 2.107875 1.903277 -2.495843 9 8 0 0.127270 3.208498 -2.141853 10 6 0 2.834604 0.624982 -2.103225 11 8 0 -1.208946 -1.976387 -1.418228 12 8 0 -3.009610 0.996809 0.192577 13 6 0 -1.621452 3.020201 0.446709 14 8 0 2.940938 3.060345 -2.412074 15 8 0 3.251118 0.848164 -0.761005 16 6 0 -1.240544 -3.174402 -0.690384 17 6 0 -4.269354 1.646055 0.347540 18 6 0 -2.843641 3.447780 1.260657 19 8 0 -0.506233 2.779925 1.298500 20 6 0 3.991591 -0.183262 -0.090085 21 8 0 -1.090715 -2.998024 0.705377 22 6 0 -2.588956 -3.857736 -0.965331 23 6 0 -4.126500 3.173797 0.483593 24 6 0 -5.230135 1.232248 -0.762641 25 8 0 -2.697423 4.825023 1.577373 26 6 0 3.773246 0.074559 1.417573 27 6 0 5.485506 -0.122026 -0.449894 28 6 0 -2.094247 -2.156401 1.304565 29 6 0 -3.706303 -2.961577 -0.428058 30 8 0 -2.746295 -4.110065 -2.347774 31 8 0 -5.203103 3.738716 1.237862 32 8 0 -5.536532 -0.145003 -0.567674 33 8 0 4.586609 -0.814538 2.199308 34 6 0 2.338421 -0.127319 1.885974 35 6 0 6.326821 -1.004545 0.496361 36 8 0 5.744613 -0.430941 -1.811886 37 6 0 -3.512470 -2.740559 1.069562 38 6 0 -1.762919 -2.071225 2.779974 39 8 0 -5.001953 -3.478371 -0.755390 40 6 0 5.963783 -0.739487 1.957727 41 8 0 1.890174 -1.406471 1.497335 42 8 0 7.719620 -0.853885 0.294267 43 8 0 -4.525110 -1.928569 1.628888 44 8 0 -0.572288 -1.292052 2.941072 45 8 0 6.520059 0.533601 2.252231 46 1 0 -0.675476 0.876142 -2.529852 47 1 0 0.927942 -0.672406 -0.464359 48 1 0 1.160198 2.281698 -0.599794 49 1 0 0.668052 -2.516660 -2.126619 50 1 0 -0.291730 -1.446693 -3.167858 51 1 0 -2.236623 2.078070 -1.409208 52 1 0 1.813798 1.817865 -3.545086 53 1 0 0.823405 3.900157 -2.166314 54 1 0 3.701157 0.415768 -2.732901 55 1 0 -1.382665 3.819992 -0.264964 56 1 0 3.310380 3.034568 -1.510799 57 1 0 -0.405643 -3.818867 -0.987746 58 1 0 -4.678219 1.285476 1.299816 59 1 0 -2.867610 2.841146 2.178842 60 1 0 -0.368245 3.611310 1.781750 61 1 0 3.571521 -1.161191 -0.349884 62 1 0 -2.585410 -4.808139 -0.400983 63 1 0 -4.061378 3.668478 -0.498443 64 1 0 -4.773112 1.405627 -1.747680 65 1 0 -6.146282 1.843197 -0.694317 66 1 0 -3.536930 5.098878 1.985064 67 1 0 4.056168 1.116122 1.632680 68 1 0 5.813201 0.917651 -0.350999 69 1 0 -2.043167 -1.157921 0.866190 70 1 0 -3.659989 -2.001973 -0.949271 71 1 0 -3.705620 -4.204137 -2.485390 72 1 0 -5.927933 3.957358 0.635210 73 1 0 -6.038174 -0.495240 -1.313243 74 1 0 2.345589 -0.018445 2.983460 75 1 0 1.706104 0.675657 1.480941 76 1 0 6.085242 -2.057614 0.293617 77 1 0 5.473149 -1.350897 -1.966984 78 1 0 -3.562069 -3.724370 1.574502 79 1 0 -1.618202 -3.086607 3.179031 80 1 0 -2.607903 -1.599797 3.296922 81 1 0 -5.179786 -4.225360 -0.160327 82 1 0 6.407960 -1.506288 2.604727 83 1 0 0.972185 -1.504356 1.828985 84 1 0 7.985797 -0.043772 0.763423 85 1 0 -4.882401 -1.370815 0.913142 86 1 0 -0.277819 -1.365628 3.860628 87 1 0 6.455692 0.670376 3.210466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1001230 0.0476920 0.0409753 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6951.1355407512 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33077105 A.U. after 12 cycles Convg = 0.5007D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024121085 RMS 0.002201478 Step number 70 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.84D-03 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- -118.56957 0.00093 0.00249 0.00278 0.00297 Eigenvalues --- 0.00334 0.00385 0.00458 0.00492 0.00521 Eigenvalues --- 0.00663 0.00693 0.00747 0.00783 0.00867 Eigenvalues --- 0.00930 0.00969 0.01114 0.01146 0.01198 Eigenvalues --- 0.01229 0.01305 0.01327 0.01333 0.01369 Eigenvalues --- 0.01400 0.01493 0.01543 0.01655 0.01766 Eigenvalues --- 0.02012 0.02320 0.02533 0.02674 0.02834 Eigenvalues --- 0.02978 0.03023 0.03061 0.03183 0.03316 Eigenvalues --- 0.03441 0.03707 0.04169 0.04215 0.04280 Eigenvalues --- 0.04399 0.04450 0.04524 0.04574 0.04612 Eigenvalues --- 0.04627 0.04665 0.04760 0.04842 0.04848 Eigenvalues --- 0.04912 0.04959 0.04995 0.05027 0.05058 Eigenvalues --- 0.05183 0.05246 0.05272 0.05354 0.05435 Eigenvalues --- 0.05566 0.05614 0.05655 0.05779 0.05870 Eigenvalues --- 0.05928 0.05972 0.06001 0.06050 0.06090 Eigenvalues --- 0.06203 0.06294 0.06406 0.06486 0.06552 Eigenvalues --- 0.06649 0.06672 0.06789 0.06893 0.06950 Eigenvalues --- 0.06961 0.07117 0.07141 0.07232 0.07290 Eigenvalues --- 0.07390 0.07428 0.07603 0.07729 0.08047 Eigenvalues --- 0.08124 0.08367 0.08701 0.08993 0.09073 Eigenvalues --- 0.09499 0.09804 0.10399 0.10496 0.10686 Eigenvalues --- 0.10962 0.11100 0.11182 0.11344 0.11495 Eigenvalues --- 0.11849 0.11863 0.12667 0.13196 0.13651 Eigenvalues --- 0.13774 0.13830 0.14056 0.14841 0.14957 Eigenvalues --- 0.15528 0.15775 0.15920 0.15979 0.16012 Eigenvalues --- 0.16030 0.16039 0.16094 0.16144 0.16206 Eigenvalues --- 0.16347 0.16398 0.16644 0.16882 0.17030 Eigenvalues --- 0.17157 0.17176 0.17349 0.17719 0.17932 Eigenvalues --- 0.18438 0.18553 0.18965 0.19122 0.19451 Eigenvalues --- 0.19834 0.19899 0.20032 0.20117 0.20575 Eigenvalues --- 0.21054 0.21352 0.21855 0.22418 0.22497 Eigenvalues --- 0.23620 0.23995 0.24587 0.25338 0.25625 Eigenvalues --- 0.26090 0.26276 0.26582 0.26601 0.26885 Eigenvalues --- 0.27053 0.27090 0.27117 0.27492 0.27659 Eigenvalues --- 0.27749 0.27791 0.28168 0.28465 0.28888 Eigenvalues --- 0.29297 0.30414 0.32022 0.32218 0.33899 Eigenvalues --- 0.34004 0.34191 0.34212 0.34260 0.34273 Eigenvalues --- 0.34292 0.34318 0.34324 0.34349 0.34373 Eigenvalues --- 0.34398 0.34415 0.34429 0.34456 0.34501 Eigenvalues --- 0.34516 0.34539 0.34577 0.34603 0.34614 Eigenvalues --- 0.34646 0.34696 0.34756 0.34797 0.34911 Eigenvalues --- 0.34945 0.35303 0.36301 0.36623 0.37631 Eigenvalues --- 0.37766 0.37969 0.38005 0.38463 0.38878 Eigenvalues --- 0.39055 0.39146 0.39449 0.40044 0.40505 Eigenvalues --- 0.41022 0.41186 0.41270 0.41473 0.41642 Eigenvalues --- 0.41786 0.41860 0.42111 0.42173 0.42537 Eigenvalues --- 0.42868 0.43605 0.44092 0.47281 0.49521 Eigenvalues --- 0.50499 0.51052 0.51129 0.51186 0.51267 Eigenvalues --- 0.51355 0.51376 0.51413 0.51440 0.51488 Eigenvalues --- 0.51725 0.51747 0.52058 0.53779 0.56182 Eigenvalues --- 0.68735 0.89018 2.48280 7.33817 14.99336 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 118.569574 Eigenvector: 1 R1 -0.03266 R2 0.03371 R3 -0.01327 R4 -0.01695 R5 -0.00504 R6 -0.03560 R7 -0.01395 R8 0.01516 R9 0.02605 R10 0.01183 R11 -0.01791 R12 -0.06499 R13 0.01614 R14 -0.00636 R15 -0.00377 R16 -0.03592 R17 -0.00797 R18 0.01533 R19 0.06752 R20 0.03011 R21 -0.00980 R22 -0.00295 R23 -0.03146 R24 0.02060 R25 -0.10144 R26 -0.03541 R27 -0.04037 R28 0.00989 R29 -0.01295 R30 0.00313 R31 -0.02426 R32 0.07567 R33 -0.01317 R34 0.01052 R35 0.01811 R36 0.01917 R37 -0.01756 R38 -0.04007 R39 -0.00520 R40 0.01162 R41 0.00441 R42 -0.03512 R43 -0.07407 R44 -0.00767 R45 0.04001 R46 -0.03228 R47 -0.00321 R48 0.00654 R49 0.00681 R50 0.01259 R51 -0.01617 R52 -0.00406 R53 0.02504 R54 0.00080 R55 0.01933 R56 0.01623 R57 -0.00218 R58 -0.01530 R59 0.02309 R60 -0.00686 R61 -0.02318 R62 0.02223 R63 0.01691 R64 -0.02623 R65 -0.04435 R66 0.01197 R67 -0.00498 R68 0.00297 R69 -0.01518 R70 0.01837 R71 0.06165 R72 -0.01203 R73 0.00540 R74 -0.03241 R75 0.15128 R76 0.03696 R77 0.00760 R78 0.06313 R79 -0.01724 R80 0.08001 R81 -0.01282 R82 -0.00643 R83 0.04107 R84 -0.02373 R85 0.01607 R86 0.02890 R87 -0.11051 R88 -0.00460 R89 0.00720 R90 0.01383 A1 -0.10963 A2 -0.00208 A3 0.01182 A4 0.09025 A5 -0.01367 A6 0.01953 A7 0.03989 A8 0.01715 A9 -0.01884 A10 0.03593 A11 -0.00853 A12 -0.06819 A13 0.23844 A14 0.00513 A15 0.01949 A16 -0.02085 A17 0.01639 A18 -0.02277 A19 0.00209 A20 -0.04595 A21 -0.09916 A22 -0.03348 A23 0.10447 A24 0.03941 A25 0.00080 A26 -0.00731 A27 -0.07841 A28 0.02705 A29 0.02286 A30 0.01731 A31 -0.01128 A32 0.01945 A33 -0.02537 A34 -0.00194 A35 0.02903 A36 0.02774 A37 -0.00862 A38 -0.01982 A39 0.00431 A40 0.04258 A41 -0.16575 A42 0.00471 A43 0.12813 A44 -0.01328 A45 -0.00069 A46 0.12684 A47 0.01443 A48 -0.00507 A49 0.01357 A50 -0.00457 A51 -0.04073 A52 0.03198 A53 0.00677 A54 0.02541 A55 -0.22623 A56 -0.04505 A57 0.00661 A58 0.03572 A59 -0.00539 A60 0.00938 A61 -0.00166 A62 -0.01771 A63 0.13871 A64 -0.05303 A65 -0.14091 A66 0.05334 A67 0.02279 A68 0.00914 A69 0.00420 A70 -0.01101 A71 -0.00428 A72 -0.00493 A73 0.00670 A74 0.00358 A75 0.07140 A76 -0.07087 A77 -0.00374 A78 0.03145 A79 -0.04604 A80 0.01920 A81 0.00021 A82 -0.02030 A83 0.01560 A84 0.00010 A85 -0.00440 A86 0.00076 A87 0.00790 A88 0.02178 A89 0.01461 A90 -0.02039 A91 -0.02878 A92 0.00665 A93 0.00586 A94 0.14141 A95 -0.00749 A96 -0.06153 A97 -0.06105 A98 -0.01560 A99 0.00327 A100 -0.01876 A101 -0.01800 A102 -0.07976 A103 0.02936 A104 0.06189 A105 -0.00659 A106 0.01489 A107 -0.00326 A108 -0.05431 A109 0.01408 A110 0.04470 A111 -0.01016 A112 0.01006 A113 -0.02845 A114 0.05847 A115 -0.01477 A116 -0.03099 A117 0.01716 A118 -0.00103 A119 0.04757 A120 0.01371 A121 -0.01195 A122 -0.06750 A123 -0.01926 A124 0.03668 A125 0.00601 A126 -0.01270 A127 -0.15794 A128 -0.01416 A129 -0.01070 A130 0.04331 A131 -0.01368 A132 -0.00428 A133 -0.00870 A134 -0.00339 A135 0.02656 A136 -0.09104 A137 0.00469 A138 0.07719 A139 -0.05853 A140 0.04110 A141 0.01818 A142 0.01046 A143 0.04454 A144 -0.00211 A145 -0.06593 A146 0.00583 A147 0.00824 A148 0.09162 A149 -0.00014 A150 -0.01236 A151 -0.02068 A152 -0.06076 A153 0.00310 A154 -0.07482 A155 -0.03193 A156 0.01222 A157 0.01494 A158 0.04198 A159 -0.01144 A160 -0.02865 A161 0.00068 A162 0.23809 A163 -0.02983 A164 -0.05295 A165 -0.04671 D1 -0.05870 D2 -0.14530 D3 -0.05666 D4 -0.02082 D5 -0.10742 D6 -0.01878 D7 0.01137 D8 -0.07523 D9 0.01341 D10 0.01895 D11 0.04106 D12 -0.03251 D13 -0.01306 D14 0.02516 D15 0.02641 D16 -0.09285 D17 -0.05463 D18 -0.05337 D19 -0.04060 D20 -0.00238 D21 -0.00113 D22 0.01560 D23 0.08183 D24 0.01858 D25 0.06007 D26 0.09615 D27 0.06768 D28 -0.02135 D29 0.01474 D30 -0.01374 D31 -0.00099 D32 0.03510 D33 0.00662 D34 -0.09463 D35 -0.10991 D36 -0.04935 D37 0.05174 D38 0.03562 D39 0.04379 D40 0.01209 D41 -0.00403 D42 0.00414 D43 0.01310 D44 -0.00302 D45 0.00515 D46 -0.02138 D47 0.00779 D48 -0.00881 D49 0.00038 D50 0.08862 D51 -0.01012 D52 0.19269 D53 0.11003 D54 0.12428 D55 -0.01973 D56 -0.01311 D57 -0.04112 D58 0.08683 D59 0.04101 D60 0.05402 D61 0.01665 D62 -0.02916 D63 -0.01616 D64 0.02587 D65 -0.01995 D66 -0.00694 D67 -0.01151 D68 0.08795 D69 0.01438 D70 -0.01298 D71 0.08648 D72 0.01291 D73 -0.02676 D74 0.07270 D75 -0.00087 D76 0.00115 D77 0.01559 D78 0.02328 D79 -0.05290 D80 -0.00685 D81 0.05226 D82 0.00503 D83 -0.02600 D84 -0.00244 D85 -0.00553 D86 -0.09640 D87 -0.02880 D88 0.00151 D89 -0.00165 D90 -0.00583 D91 0.01562 D92 0.01246 D93 0.00828 D94 0.01177 D95 0.00861 D96 0.00442 D97 0.00782 D98 -0.01723 D99 0.00107 D100 0.09395 D101 0.05103 D102 0.07665 D103 -0.04148 D104 -0.01648 D105 -0.01694 D106 0.03649 D107 0.02755 D108 0.04595 D109 -0.01791 D110 -0.02685 D111 -0.00844 D112 -0.01067 D113 -0.01961 D114 -0.00120 D115 0.02187 D116 0.03536 D117 0.03194 D118 -0.03684 D119 -0.02334 D120 -0.02677 D121 -0.01933 D122 -0.00583 D123 -0.00925 D124 -0.00815 D125 -0.01775 D126 0.02051 D127 -0.03047 D128 -0.04007 D129 -0.00181 D130 -0.03246 D131 -0.04206 D132 -0.00380 D133 -0.01833 D134 -0.00502 D135 -0.01054 D136 -0.00959 D137 0.00372 D138 -0.00180 D139 -0.00726 D140 0.00605 D141 0.00053 D142 0.00517 D143 -0.00639 D144 -0.00187 D145 0.02257 D146 0.01055 D147 0.02197 D148 -0.00211 D149 -0.01413 D150 -0.00271 D151 0.01147 D152 -0.00055 D153 0.01087 D154 0.03550 D155 0.04981 D156 0.04100 D157 -0.02863 D158 -0.01431 D159 -0.02312 D160 -0.00457 D161 0.00974 D162 0.00093 D163 0.00086 D164 -0.01676 D165 0.00709 D166 0.00530 D167 0.04734 D168 0.00265 D169 0.00230 D170 0.04434 D171 -0.00035 D172 -0.00528 D173 0.03676 D174 -0.00793 D175 0.01344 D176 -0.00461 D177 -0.00119 D178 0.01008 D179 -0.00688 D180 -0.00157 D181 -0.07454 D182 -0.02936 D183 -0.07593 D184 0.02542 D185 -0.04335 D186 0.00442 D187 -0.02935 D188 -0.01483 D189 -0.00248 D190 -0.00055 D191 0.01398 D192 0.02632 D193 -0.03245 D194 -0.01793 D195 -0.00558 D196 0.02092 D197 -0.03291 D198 -0.03213 D199 0.06061 D200 0.00678 D201 0.00756 D202 0.02985 D203 -0.02398 D204 -0.02320 D205 0.01196 D206 0.00072 D207 0.01572 D208 0.01411 D209 0.06018 D210 0.02545 D211 -0.02052 D212 0.02555 D213 -0.00918 D214 -0.01091 D215 0.03515 D216 0.00043 D217 0.04037 D218 0.00975 D219 0.01327 D220 0.02488 D221 -0.00574 D222 -0.00222 D223 0.02581 D224 -0.00480 D225 -0.00128 D226 0.00955 D227 0.02863 D228 0.00322 D229 0.01449 D230 0.03357 D231 0.00816 D232 0.00706 D233 0.02614 D234 0.00073 D235 -0.01270 D236 -0.03486 D237 0.00087 D238 -0.02961 D239 0.01086 D240 -0.00755 D241 0.03504 D242 -0.00910 D243 0.00432 D244 0.00774 D245 -0.01703 D246 -0.00123 D247 -0.03358 D248 -0.05836 D249 -0.04256 D250 0.02236 D251 -0.00241 D252 0.01339 D253 0.08428 D254 0.05781 D255 0.06375 D256 0.02660 D257 0.02884 D258 0.05486 D259 -0.01176 D260 0.03324 D261 -0.01711 D262 -0.01270 D263 -0.01568 D264 -0.01994 Cosine: 0.960 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.08395343 RMS(Int)= 0.00124918 Iteration 2 RMS(Cart)= 0.00412418 RMS(Int)= 0.00003170 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00003163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003163 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92656 -0.00351 0.00000 0.00564 0.00559 2.93215 R2 2.69929 0.00231 0.00000 0.00644 0.00644 2.70573 R3 2.88788 0.00038 0.00000 0.01103 0.01095 2.89884 R4 2.08426 -0.00063 0.00000 -0.00274 -0.00274 2.08152 R5 2.73177 -0.00423 0.00000 -0.00873 -0.00874 2.72303 R6 2.89944 -0.00053 0.00000 -0.00159 -0.00159 2.89785 R7 2.06650 -0.00007 0.00000 -0.00217 -0.00217 2.06433 R8 2.61520 0.00305 0.00000 0.01527 0.01527 2.63048 R9 2.89649 -0.00112 0.00000 -0.00745 -0.00743 2.88906 R10 2.69648 0.00567 0.00000 0.00880 0.00880 2.70529 R11 2.07231 0.00039 0.00000 0.00049 0.00049 2.07280 R12 2.65712 -0.00007 0.00000 -0.00440 -0.00432 2.65281 R13 2.67867 -0.00158 0.00000 -0.00229 -0.00229 2.67638 R14 2.07349 -0.00018 0.00000 -0.00035 -0.00035 2.07313 R15 2.07378 -0.00024 0.00000 -0.00006 -0.00006 2.07372 R16 2.69700 0.00074 0.00000 0.00172 0.00172 2.69872 R17 2.94753 -0.00053 0.00000 -0.00162 -0.00162 2.94592 R18 2.08472 -0.00022 0.00000 -0.00055 -0.00055 2.08418 R19 2.87606 0.00440 0.00000 0.00402 0.00406 2.88012 R20 2.69895 -0.00161 0.00000 -0.00309 -0.00309 2.69586 R21 2.06550 0.00102 0.00000 0.00195 0.00195 2.06746 R22 1.85501 -0.00619 0.00000 -0.00996 -0.00996 1.84505 R23 2.68903 0.00067 0.00000 0.00113 0.00113 2.69016 R24 2.06247 0.00010 0.00000 0.00056 0.00056 2.06303 R25 2.64966 -0.00161 0.00000 0.00296 0.00296 2.65262 R26 2.69409 -0.00066 0.00000 0.00378 0.00378 2.69787 R27 2.89016 -0.00012 0.00000 -0.00252 -0.00252 2.88763 R28 2.69045 -0.00085 0.00000 -0.00006 -0.00006 2.69039 R29 2.07282 0.00011 0.00000 -0.00171 -0.00171 2.07111 R30 1.84134 -0.00034 0.00000 -0.00068 -0.00068 1.84066 R31 2.71376 -0.00021 0.00000 0.00207 0.00207 2.71584 R32 2.67362 -0.00072 0.00000 -0.00359 -0.00359 2.67003 R33 2.90352 -0.00062 0.00000 -0.00075 -0.00078 2.90274 R34 2.07080 -0.00010 0.00000 0.00064 0.00064 2.07143 R35 2.91098 0.00113 0.00000 0.00207 0.00207 2.91305 R36 2.88258 -0.00122 0.00000 0.00008 0.00008 2.88266 R37 2.07355 -0.00062 0.00000 -0.00219 -0.00219 2.07136 R38 2.88121 0.00104 0.00000 0.00115 0.00115 2.88236 R39 2.68480 -0.00095 0.00000 -0.00314 -0.00314 2.68166 R40 2.08011 0.00040 0.00000 0.00182 0.00182 2.08193 R41 1.83583 0.00008 0.00000 0.00044 0.00044 1.83628 R42 2.91972 -0.00138 0.00000 -0.00631 -0.00631 2.91341 R43 2.90612 -0.00096 0.00000 -0.00112 -0.00112 2.90500 R44 2.07035 0.00043 0.00000 0.00148 0.00148 2.07183 R45 2.72175 0.00180 0.00000 0.00170 0.00171 2.72346 R46 2.89087 0.00019 0.00000 -0.00387 -0.00388 2.88699 R47 2.67219 -0.00095 0.00000 -0.00177 -0.00177 2.67042 R48 2.08878 -0.00030 0.00000 0.00062 0.00062 2.08940 R49 2.70378 -0.00007 0.00000 0.00020 0.00020 2.70399 R50 2.08157 -0.00016 0.00000 -0.00092 -0.00092 2.08065 R51 2.69159 0.00074 0.00000 0.00216 0.00216 2.69375 R52 2.07804 0.00004 0.00000 -0.00125 -0.00125 2.07679 R53 2.08492 -0.00014 0.00000 -0.00195 -0.00195 2.08297 R54 1.83798 -0.00029 0.00000 0.00016 0.00016 1.83814 R55 2.71435 0.00072 0.00000 0.00323 0.00322 2.71757 R56 2.87765 0.00148 0.00000 0.00280 0.00280 2.88045 R57 2.07970 -0.00075 0.00000 -0.00209 -0.00209 2.07762 R58 2.91658 -0.00062 0.00000 -0.00575 -0.00574 2.91084 R59 2.68420 0.00303 0.00000 0.00634 0.00634 2.69054 R60 2.06844 0.00074 0.00000 0.00206 0.00206 2.07050 R61 2.93232 -0.00097 0.00000 -0.00342 -0.00339 2.92893 R62 2.86209 0.00003 0.00000 0.00070 0.00070 2.86279 R63 2.06296 0.00204 0.00000 0.00632 0.00632 2.06927 R64 2.88410 0.00167 0.00000 0.01007 0.01007 2.89417 R65 2.70761 0.00081 0.00000 0.00333 0.00333 2.71093 R66 2.06547 0.00049 0.00000 0.00109 0.00109 2.06656 R67 1.84003 -0.00076 0.00000 -0.00057 -0.00057 1.83945 R68 1.82862 0.00035 0.00000 0.00107 0.00107 1.82969 R69 1.82257 0.00373 0.00000 0.00766 0.00766 1.83023 R70 2.64602 0.00037 0.00000 -0.00435 -0.00434 2.64168 R71 2.66458 0.00324 0.00000 0.00988 0.00988 2.67445 R72 2.08417 -0.00002 0.00000 -0.00147 -0.00147 2.08270 R73 2.07754 -0.00030 0.00000 -0.00121 -0.00121 2.07632 R74 2.88927 0.00370 0.00000 0.00809 0.00808 2.89735 R75 2.67477 -0.00306 0.00000 0.00008 0.00008 2.67485 R76 2.07734 -0.00072 0.00000 0.00006 0.00006 2.07740 R77 1.83612 0.00036 0.00000 0.00112 0.00112 1.83724 R78 2.67088 0.00278 0.00000 0.00024 0.00024 2.67112 R79 2.09181 -0.00183 0.00000 -0.00606 -0.00606 2.08574 R80 2.70611 0.00037 0.00000 0.00189 0.00189 2.70800 R81 2.07972 -0.00028 0.00000 -0.00140 -0.00140 2.07832 R82 2.07309 -0.00002 0.00000 -0.00091 -0.00091 2.07217 R83 1.83578 0.00077 0.00000 0.00297 0.00297 1.83875 R84 2.68376 0.00311 0.00000 0.01083 0.01083 2.69460 R85 2.07344 -0.00036 0.00000 -0.00109 -0.00109 2.07235 R86 1.85374 -0.00033 0.00000 -0.00134 -0.00134 1.85240 R87 1.83920 -0.00118 0.00000 -0.00361 -0.00361 1.83559 R88 1.84288 0.00165 0.00000 0.00420 0.00420 1.84708 R89 1.82992 0.00038 0.00000 0.00169 0.00169 1.83161 R90 1.83319 0.00013 0.00000 0.00047 0.00047 1.83367 A1 1.81350 -0.00440 0.00000 0.00594 0.00600 1.81950 A2 1.97088 0.00201 0.00000 0.00622 0.00596 1.97684 A3 1.92415 -0.00139 0.00000 -0.00302 -0.00290 1.92125 A4 1.94931 0.00021 0.00000 -0.00638 -0.00628 1.94303 A5 1.91481 0.00286 0.00000 0.00139 0.00133 1.91614 A6 1.89042 0.00063 0.00000 -0.00390 -0.00388 1.88654 A7 1.98295 0.00226 0.00000 0.01335 0.01323 1.99618 A8 1.97961 -0.00720 0.00000 -0.00332 -0.00326 1.97635 A9 1.88919 -0.00057 0.00000 0.00128 0.00130 1.89050 A10 1.78699 0.00226 0.00000 -0.00513 -0.00503 1.78196 A11 1.91901 -0.00042 0.00000 -0.01261 -0.01262 1.90639 A12 1.90364 0.00400 0.00000 0.00566 0.00562 1.90926 A13 2.07224 0.01717 0.00000 -0.00053 -0.00053 2.07171 A14 1.97890 -0.00205 0.00000 -0.00055 -0.00076 1.97815 A15 1.90768 -0.00040 0.00000 -0.00827 -0.00815 1.89953 A16 1.87120 0.00032 0.00000 -0.00511 -0.00509 1.86612 A17 1.88846 0.00337 0.00000 0.00589 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D147 -0.94333 -0.00008 0.00000 -0.00311 -0.00312 -0.94645 D148 -0.93034 0.00067 0.00000 -0.00009 -0.00008 -0.93043 D149 -3.02440 -0.00007 0.00000 -0.00266 -0.00266 -3.02706 D150 1.16035 -0.00005 0.00000 -0.00619 -0.00619 1.15417 D151 1.20169 0.00046 0.00000 -0.00449 -0.00447 1.19722 D152 -0.89237 -0.00028 0.00000 -0.00707 -0.00705 -0.89941 D153 -2.99080 -0.00025 0.00000 -0.01060 -0.01058 -3.00138 D154 2.91702 0.00079 0.00000 0.01962 0.01960 2.93662 D155 -1.16235 0.00030 0.00000 0.00765 0.00765 -1.15471 D156 0.83171 0.00098 0.00000 0.02408 0.02408 0.85579 D157 0.87676 -0.00001 0.00000 0.00452 0.00452 0.88128 D158 3.08057 -0.00050 0.00000 -0.00745 -0.00743 3.07314 D159 -1.20855 0.00019 0.00000 0.00898 0.00900 -1.19955 D160 -1.23889 0.00034 0.00000 0.01406 0.01406 -1.22483 D161 0.96492 -0.00014 0.00000 0.00209 0.00211 0.96703 D162 2.95899 0.00054 0.00000 0.01852 0.01854 2.97752 D163 1.03175 -0.00094 0.00000 -0.00148 -0.00147 1.03029 D164 -3.12901 -0.00089 0.00000 -0.01152 -0.01152 -3.14053 D165 -1.06798 -0.00060 0.00000 -0.00815 -0.00813 -1.07611 D166 -1.03164 0.00072 0.00000 0.00627 0.00629 -1.02535 D167 3.05092 -0.00088 0.00000 0.00309 0.00312 3.05405 D168 1.05640 -0.00037 0.00000 0.00133 0.00134 1.05774 D169 3.12103 0.00174 0.00000 0.01132 0.01133 3.13237 D170 0.92041 0.00013 0.00000 0.00815 0.00816 0.92857 D171 -1.07412 0.00065 0.00000 0.00639 0.00638 -1.06773 D172 0.99187 0.00110 0.00000 0.00635 0.00636 0.99823 D173 -1.20875 -0.00050 0.00000 0.00318 0.00319 -1.20556 D174 3.07991 0.00001 0.00000 0.00142 0.00141 3.08131 D175 -2.76598 0.00121 0.00000 -0.01243 -0.01242 -2.77840 D176 -0.65664 -0.00115 0.00000 -0.01286 -0.01288 -0.66952 D177 1.46062 0.00037 0.00000 -0.01350 -0.01349 1.44713 D178 -1.54814 -0.00037 0.00000 -0.00780 -0.00780 -1.55593 D179 2.68556 0.00063 0.00000 -0.00734 -0.00734 2.67822 D180 0.62561 -0.00032 0.00000 -0.01384 -0.01385 0.61176 D181 -2.99694 0.00089 0.00000 0.00629 0.00628 -2.99066 D182 -0.88734 -0.00055 0.00000 -0.00635 -0.00635 -0.89369 D183 1.21208 0.00066 0.00000 -0.00413 -0.00413 1.20795 D184 1.01327 0.00037 0.00000 0.00710 0.00711 1.02038 D185 -3.09590 0.00015 0.00000 0.01037 0.01037 -3.08553 D186 -1.06363 0.00078 0.00000 0.01182 0.01182 -1.05181 D187 0.93044 -0.00005 0.00000 0.00201 0.00201 0.93245 D188 3.03857 0.00028 0.00000 0.00195 0.00196 3.04053 D189 -1.22339 0.00023 0.00000 0.00656 0.00657 -1.21683 D190 -1.20079 -0.00032 0.00000 0.00335 0.00335 -1.19744 D191 0.90735 0.00002 0.00000 0.00329 0.00329 0.91064 D192 2.92857 -0.00004 0.00000 0.00791 0.00790 2.93647 D193 3.03165 -0.00030 0.00000 0.00464 0.00464 3.03630 D194 -1.14340 0.00003 0.00000 0.00458 0.00459 -1.13881 D195 0.87782 -0.00002 0.00000 0.00920 0.00920 0.88702 D196 -0.84541 -0.00024 0.00000 -0.00470 -0.00470 -0.85011 D197 -3.02231 -0.00117 0.00000 -0.01310 -0.01310 -3.03541 D198 1.19701 0.00013 0.00000 -0.00586 -0.00586 1.19115 D199 -3.06626 0.00136 0.00000 0.01269 0.01270 -3.05356 D200 1.04003 0.00043 0.00000 0.00429 0.00430 1.04432 D201 -1.02384 0.00173 0.00000 0.01153 0.01154 -1.01230 D202 1.22918 -0.00015 0.00000 -0.00620 -0.00619 1.22299 D203 -0.94771 -0.00109 0.00000 -0.01460 -0.01459 -0.96230 D204 -3.01158 0.00021 0.00000 -0.00735 -0.00735 -3.01893 D205 -1.10521 -0.00044 0.00000 -0.02039 -0.02045 -1.12566 D206 1.09816 -0.00079 0.00000 -0.02993 -0.02991 1.06825 D207 3.14118 -0.00041 0.00000 -0.02593 -0.02588 3.11530 D208 -0.94762 0.00122 0.00000 0.00012 0.00013 -0.94749 D209 -3.12690 0.00033 0.00000 -0.01726 -0.01725 3.13903 D210 1.09628 0.00078 0.00000 -0.00120 -0.00118 1.09510 D211 -3.01752 0.00082 0.00000 0.00499 0.00497 -3.01255 D212 1.08638 -0.00008 0.00000 -0.01240 -0.01241 1.07398 D213 -0.97362 0.00038 0.00000 0.00366 0.00366 -0.96996 D214 1.15749 0.00086 0.00000 0.00938 0.00938 1.16688 D215 -1.02179 -0.00004 0.00000 -0.00800 -0.00799 -1.02978 D216 -3.08179 0.00042 0.00000 0.00806 0.00807 -3.07372 D217 1.22609 -0.00073 0.00000 0.00713 0.00713 1.23322 D218 -0.88308 -0.00055 0.00000 0.00635 0.00635 -0.87673 D219 -2.95544 -0.00053 0.00000 0.00514 0.00513 -2.95031 D220 -2.94480 -0.00001 0.00000 -0.00038 -0.00039 -2.94518 D221 1.22922 0.00017 0.00000 -0.00117 -0.00117 1.22805 D222 -0.84314 0.00019 0.00000 -0.00238 -0.00238 -0.84553 D223 -0.83863 -0.00049 0.00000 -0.00211 -0.00210 -0.84073 D224 -2.94779 -0.00031 0.00000 -0.00289 -0.00288 -2.95068 D225 1.26303 -0.00029 0.00000 -0.00411 -0.00410 1.25893 D226 0.97424 -0.00004 0.00000 0.00349 0.00349 0.97773 D227 -3.13088 -0.00075 0.00000 0.01344 0.01344 -3.11744 D228 -1.06511 -0.00012 0.00000 0.00771 0.00772 -1.05739 D229 -3.12212 -0.00056 0.00000 -0.00517 -0.00516 -3.12728 D230 -0.94405 -0.00128 0.00000 0.00477 0.00478 -0.93927 D231 1.12172 -0.00064 0.00000 -0.00096 -0.00094 1.12078 D232 -1.10110 0.00026 0.00000 0.00635 0.00635 -1.09476 D233 1.07696 -0.00046 0.00000 0.01629 0.01629 1.09326 D234 -3.14045 0.00018 0.00000 0.01057 0.01057 -3.12988 D235 1.32750 0.00136 0.00000 -0.00899 -0.00898 1.31852 D236 -0.84059 -0.00058 0.00000 -0.01026 -0.01022 -0.85081 D237 -2.91655 0.00019 0.00000 -0.01300 -0.01304 -2.92959 D238 -1.00524 -0.00068 0.00000 -0.00526 -0.00526 -1.01050 D239 1.07917 0.00156 0.00000 0.00324 0.00325 1.08243 D240 -3.10254 0.00024 0.00000 -0.00078 -0.00078 -3.10332 D241 3.12483 0.00004 0.00000 -0.00068 -0.00068 3.12415 D242 1.06820 -0.00040 0.00000 -0.00465 -0.00464 1.06356 D243 -1.03407 -0.00012 0.00000 -0.00611 -0.00611 -1.04019 D244 0.89401 0.00057 0.00000 0.00209 0.00208 0.89609 D245 -1.27240 0.00122 0.00000 0.00376 0.00378 -1.26862 D246 2.93788 0.00001 0.00000 -0.00231 -0.00231 2.93557 D247 3.09284 0.00053 0.00000 -0.00007 -0.00008 3.09277 D248 0.92644 0.00118 0.00000 0.00160 0.00162 0.92806 D249 -1.14646 -0.00003 0.00000 -0.00447 -0.00447 -1.15093 D250 -1.16425 0.00004 0.00000 0.00078 0.00077 -1.16348 D251 2.95253 0.00069 0.00000 0.00245 0.00247 2.95499 D252 0.87963 -0.00052 0.00000 -0.00362 -0.00362 0.87600 D253 1.40754 -0.00044 0.00000 0.02059 0.02057 1.42810 D254 -0.77273 -0.00031 0.00000 0.01900 0.01900 -0.75372 D255 -2.79771 -0.00073 0.00000 0.01695 0.01697 -2.78074 D256 1.70359 -0.00106 0.00000 -0.03461 -0.03460 1.66899 D257 -0.43916 -0.00036 0.00000 -0.04248 -0.04254 -0.48170 D258 -2.51434 -0.00099 0.00000 -0.04493 -0.04488 -2.55922 D259 -2.97333 0.00014 0.00000 -0.01256 -0.01256 -2.98589 D260 -0.87846 -0.00031 0.00000 -0.01406 -0.01406 -0.89252 D261 1.23386 -0.00027 0.00000 -0.01260 -0.01260 1.22126 D262 1.15935 -0.00041 0.00000 0.00705 0.00706 1.16642 D263 -2.96321 -0.00073 0.00000 0.00326 0.00324 -2.95996 D264 -0.88980 0.00054 0.00000 0.01010 0.01010 -0.87970 Item Value Threshold Converged? Maximum Force 0.024121 0.002500 NO RMS Force 0.002201 0.001667 NO Maximum Displacement 0.346798 0.010000 NO RMS Displacement 0.084119 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056954 0.830086 -1.606059 2 6 0 0.741834 -0.496236 -1.504337 3 8 0 -0.877342 0.838310 -0.432613 4 6 0 0.838988 2.073654 -1.669149 5 8 0 1.984631 -0.499344 -2.233604 6 6 0 0.006350 -1.693988 -2.117528 7 6 0 -1.936617 1.738775 -0.363843 8 6 0 2.097060 1.871545 -2.513962 9 8 0 0.086791 3.157507 -2.224912 10 6 0 2.831757 0.609246 -2.078439 11 8 0 -1.212892 -1.990550 -1.460758 12 8 0 -2.974058 0.998849 0.280907 13 6 0 -1.593043 3.040943 0.421346 14 8 0 2.908986 3.042481 -2.444386 15 8 0 3.236051 0.840693 -0.733250 16 6 0 -1.318391 -3.206250 -0.766974 17 6 0 -4.232798 1.652704 0.442907 18 6 0 -2.793158 3.498013 1.249483 19 8 0 -0.458285 2.833343 1.255687 20 6 0 3.995871 -0.187449 -0.076729 21 8 0 -1.142126 -3.062436 0.627510 22 6 0 -2.711831 -3.791798 -1.040738 23 6 0 -4.095099 3.186194 0.518597 24 6 0 -5.225729 1.192768 -0.619877 25 8 0 -2.648520 4.886452 1.504595 26 6 0 3.766850 0.003719 1.435844 27 6 0 5.487715 -0.065742 -0.427103 28 6 0 -2.082573 -2.177144 1.266924 29 6 0 -3.761790 -2.846419 -0.459530 30 8 0 -2.898211 -3.984691 -2.428175 31 8 0 -5.154750 3.767835 1.284281 32 8 0 -5.527555 -0.175455 -0.357520 33 8 0 4.608900 -0.893117 2.180624 34 6 0 2.337096 -0.256276 1.895843 35 6 0 6.353358 -0.960424 0.480028 36 8 0 5.744918 -0.325575 -1.803134 37 6 0 -3.533813 -2.674091 1.045100 38 6 0 -1.729483 -2.157121 2.739986 39 8 0 -5.086162 -3.288211 -0.789431 40 6 0 5.982456 -0.764650 1.954765 41 8 0 1.919894 -1.536517 1.460081 42 8 0 7.738944 -0.762372 0.269130 43 8 0 -4.489584 -1.833873 1.660332 44 8 0 -0.493985 -1.451450 2.910563 45 8 0 6.492971 0.515822 2.319472 46 1 0 -0.692758 0.820602 -2.505479 47 1 0 0.943272 -0.695648 -0.449354 48 1 0 1.138054 2.304235 -0.639325 49 1 0 0.686047 -2.554618 -2.088333 50 1 0 -0.221068 -1.482948 -3.170120 51 1 0 -2.258623 2.027836 -1.378310 52 1 0 1.816058 1.759867 -3.565395 53 1 0 0.736263 3.881609 -2.309397 54 1 0 3.704879 0.401533 -2.700002 55 1 0 -1.374785 3.814468 -0.323776 56 1 0 3.337626 3.008638 -1.570391 57 1 0 -0.534330 -3.902303 -1.086845 58 1 0 -4.611693 1.326799 1.418458 59 1 0 -2.790474 2.926946 2.191628 60 1 0 -0.301554 3.685061 1.696417 61 1 0 3.608417 -1.170962 -0.367578 62 1 0 -2.764033 -4.756916 -0.503791 63 1 0 -4.065480 3.641268 -0.483553 64 1 0 -4.786048 1.317796 -1.619289 65 1 0 -6.140146 1.805487 -0.561595 66 1 0 -3.481657 5.164494 1.922594 67 1 0 4.022783 1.041545 1.693053 68 1 0 5.785262 0.978016 -0.277064 69 1 0 -1.981462 -1.165848 0.859358 70 1 0 -3.661227 -1.876037 -0.953654 71 1 0 -3.863081 -4.023263 -2.550820 72 1 0 -5.896620 3.966000 0.694513 73 1 0 -6.048207 -0.556112 -1.080048 74 1 0 2.338116 -0.188690 2.995884 75 1 0 1.685474 0.541963 1.514481 76 1 0 6.142529 -2.011520 0.236641 77 1 0 5.516887 -1.254204 -1.978832 78 1 0 -3.626736 -3.663128 1.526128 79 1 0 -1.639323 -3.191295 3.103179 80 1 0 -2.538529 -1.653820 3.282708 81 1 0 -5.291177 -4.048704 -0.218124 82 1 0 6.446533 -1.545164 2.569622 83 1 0 1.006080 -1.671216 1.788236 84 1 0 7.980403 0.025948 0.782723 85 1 0 -4.817153 -1.202437 0.989985 86 1 0 -0.207910 -1.567110 3.829381 87 1 0 6.422128 0.599865 3.283561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1004932 0.0476080 0.0409957 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6954.3697565026 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33322955 A.U. after 12 cycles Convg = 0.2971D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011259197 RMS 0.001170971 Step number 71 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.93D-01 RLast= 3.33D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -118.47856 0.00103 0.00248 0.00276 0.00298 Eigenvalues --- 0.00336 0.00380 0.00458 0.00492 0.00519 Eigenvalues --- 0.00660 0.00692 0.00747 0.00780 0.00890 Eigenvalues --- 0.00951 0.00967 0.01134 0.01147 0.01187 Eigenvalues --- 0.01237 0.01307 0.01327 0.01335 0.01369 Eigenvalues --- 0.01398 0.01480 0.01546 0.01655 0.01776 Eigenvalues --- 0.02001 0.02337 0.02531 0.02673 0.02831 Eigenvalues --- 0.02970 0.03025 0.03073 0.03173 0.03317 Eigenvalues --- 0.03439 0.03698 0.04154 0.04225 0.04290 Eigenvalues --- 0.04390 0.04430 0.04526 0.04594 0.04609 Eigenvalues --- 0.04626 0.04665 0.04766 0.04852 0.04855 Eigenvalues --- 0.04907 0.04964 0.05003 0.05036 0.05101 Eigenvalues --- 0.05198 0.05253 0.05259 0.05343 0.05424 Eigenvalues --- 0.05557 0.05616 0.05661 0.05782 0.05878 Eigenvalues --- 0.05915 0.05981 0.06003 0.06049 0.06100 Eigenvalues --- 0.06209 0.06291 0.06411 0.06481 0.06554 Eigenvalues --- 0.06649 0.06675 0.06782 0.06896 0.06951 Eigenvalues --- 0.06981 0.07106 0.07142 0.07218 0.07279 Eigenvalues --- 0.07346 0.07417 0.07604 0.07708 0.08044 Eigenvalues --- 0.08145 0.08383 0.08703 0.09003 0.09124 Eigenvalues --- 0.09464 0.09794 0.10399 0.10453 0.10684 Eigenvalues --- 0.11002 0.11128 0.11187 0.11348 0.11545 Eigenvalues --- 0.11827 0.11899 0.12680 0.13186 0.13666 Eigenvalues --- 0.13783 0.13847 0.14101 0.14831 0.14967 Eigenvalues --- 0.15462 0.15613 0.15839 0.15981 0.16011 Eigenvalues --- 0.16027 0.16034 0.16098 0.16130 0.16196 Eigenvalues --- 0.16295 0.16382 0.16597 0.16668 0.17011 Eigenvalues --- 0.17111 0.17179 0.17302 0.17726 0.17944 Eigenvalues --- 0.18352 0.18552 0.18939 0.19109 0.19440 Eigenvalues --- 0.19838 0.19881 0.19992 0.20178 0.20663 Eigenvalues --- 0.21103 0.21356 0.21857 0.22437 0.22507 Eigenvalues --- 0.23781 0.23981 0.24602 0.25433 0.25623 Eigenvalues --- 0.26088 0.26282 0.26600 0.26668 0.26892 Eigenvalues --- 0.27056 0.27082 0.27130 0.27526 0.27650 Eigenvalues --- 0.27736 0.27796 0.28197 0.28491 0.28988 Eigenvalues --- 0.29300 0.30371 0.32031 0.32331 0.33908 Eigenvalues --- 0.34040 0.34191 0.34211 0.34261 0.34275 Eigenvalues --- 0.34292 0.34320 0.34322 0.34343 0.34374 Eigenvalues --- 0.34398 0.34412 0.34429 0.34474 0.34495 Eigenvalues --- 0.34519 0.34543 0.34586 0.34603 0.34619 Eigenvalues --- 0.34644 0.34699 0.34758 0.34797 0.34913 Eigenvalues --- 0.35003 0.35300 0.36298 0.36616 0.37635 Eigenvalues --- 0.37799 0.37959 0.38002 0.38442 0.38925 Eigenvalues --- 0.39028 0.39141 0.39461 0.40045 0.40551 Eigenvalues --- 0.41009 0.41188 0.41268 0.41436 0.41618 Eigenvalues --- 0.41758 0.41862 0.42088 0.42175 0.42513 Eigenvalues --- 0.42807 0.43635 0.43809 0.47378 0.49510 Eigenvalues --- 0.50531 0.50894 0.51057 0.51135 0.51195 Eigenvalues --- 0.51302 0.51362 0.51380 0.51413 0.51469 Eigenvalues --- 0.51700 0.51743 0.51811 0.54044 0.55921 Eigenvalues --- 0.69308 0.88324 2.50003 7.65548 14.98679 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 118.478557 Eigenvector: 1 R1 -0.03212 R2 0.03359 R3 -0.01319 R4 -0.01693 R5 -0.00467 R6 -0.03556 R7 -0.01395 R8 0.01501 R9 0.02601 R10 0.01151 R11 -0.01796 R12 -0.06510 R13 0.01627 R14 -0.00636 R15 -0.00375 R16 -0.03604 R17 -0.00784 R18 0.01535 R19 0.06698 R20 0.03022 R21 -0.00986 R22 -0.00269 R23 -0.03154 R24 0.02061 R25 -0.10141 R26 -0.03540 R27 -0.04031 R28 0.00992 R29 -0.01295 R30 0.00314 R31 -0.02429 R32 0.07584 R33 -0.01316 R34 0.01054 R35 0.01799 R36 0.01927 R37 -0.01754 R38 -0.04025 R39 -0.00514 R40 0.01160 R41 0.00441 R42 -0.03515 R43 -0.07409 R44 -0.00770 R45 0.03984 R46 -0.03220 R47 -0.00316 R48 0.00655 R49 0.00682 R50 0.01261 R51 -0.01630 R52 -0.00405 R53 0.02507 R54 0.00081 R55 0.01927 R56 0.01610 R57 -0.00214 R58 -0.01522 R59 0.02297 R60 -0.00692 R61 -0.02317 R62 0.02225 R63 0.01680 R64 -0.02633 R65 -0.04443 R66 0.01194 R67 -0.00495 R68 0.00295 R69 -0.01542 R70 0.01843 R71 0.06148 R72 -0.01203 R73 0.00543 R74 -0.03261 R75 0.15154 R76 0.03702 R77 0.00757 R78 0.06300 R79 -0.01714 R80 0.08007 R81 -0.01281 R82 -0.00644 R83 0.04103 R84 -0.02398 R85 0.01610 R86 0.02895 R87 -0.11052 R88 -0.00471 R89 0.00717 R90 0.01383 A1 -0.10996 A2 -0.00222 A3 0.01211 A4 0.09083 A5 -0.01341 A6 0.01943 A7 0.04035 A8 0.01742 A9 -0.01885 A10 0.03533 A11 -0.00892 A12 -0.06842 A13 0.23736 A14 0.00497 A15 0.01966 A16 -0.02093 A17 0.01621 A18 -0.02251 A19 0.00207 A20 -0.04649 A21 -0.09851 A22 -0.03318 A23 0.10409 A24 0.04021 A25 0.00045 A26 -0.00738 A27 -0.07808 A28 0.02673 A29 0.02274 A30 0.01732 A31 -0.01148 A32 0.01966 A33 -0.02513 A34 -0.00158 A35 0.02882 A36 0.02751 A37 -0.00873 A38 -0.01971 A39 0.00372 A40 0.04326 A41 -0.16709 A42 0.00474 A43 0.12896 A44 -0.01337 A45 -0.00146 A46 0.12519 A47 0.01421 A48 -0.00499 A49 0.01347 A50 -0.00461 A51 -0.04074 A52 0.03194 A53 0.00680 A54 0.02533 A55 -0.22628 A56 -0.04463 A57 0.00660 A58 0.03547 A59 -0.00567 A60 0.00942 A61 -0.00169 A62 -0.01765 A63 0.13958 A64 -0.05303 A65 -0.14154 A66 0.05325 A67 0.02299 A68 0.00896 A69 0.00426 A70 -0.01096 A71 -0.00428 A72 -0.00484 A73 0.00667 A74 0.00358 A75 0.07179 A76 -0.07126 A77 -0.00369 A78 0.03155 A79 -0.04595 A80 0.01918 A81 0.00034 A82 -0.02015 A83 0.01558 A84 0.00001 A85 -0.00452 A86 0.00073 A87 0.00794 A88 0.02180 A89 0.01461 A90 -0.02044 A91 -0.02864 A92 0.00660 A93 0.00591 A94 0.14183 A95 -0.00711 A96 -0.06196 A97 -0.06037 A98 -0.01626 A99 0.00317 A100 -0.01868 A101 -0.01813 A102 -0.07967 A103 0.02948 A104 0.06189 A105 -0.00653 A106 0.01489 A107 -0.00329 A108 -0.05409 A109 0.01425 A110 0.04449 A111 -0.01040 A112 0.01008 A113 -0.02841 A114 0.05839 A115 -0.01474 A116 -0.03102 A117 0.01731 A118 -0.00116 A119 0.04759 A120 0.01373 A121 -0.01182 A122 -0.06753 A123 -0.01907 A124 0.03687 A125 0.00608 A126 -0.01270 A127 -0.15793 A128 -0.01407 A129 -0.01088 A130 0.04338 A131 -0.01367 A132 -0.00433 A133 -0.00873 A134 -0.00337 A135 0.02675 A136 -0.09127 A137 0.00463 A138 0.07739 A139 -0.05868 A140 0.04114 A141 0.01817 A142 0.01052 A143 0.04479 A144 -0.00194 A145 -0.06621 A146 0.00577 A147 0.00853 A148 0.09179 A149 -0.00014 A150 -0.01236 A151 -0.02066 A152 -0.06082 A153 0.00310 A154 -0.07490 A155 -0.03207 A156 0.01264 A157 0.01475 A158 0.04190 A159 -0.01135 A160 -0.02864 A161 0.00056 A162 0.23854 A163 -0.03005 A164 -0.05289 A165 -0.04681 D1 -0.05827 D2 -0.14531 D3 -0.05654 D4 -0.02060 D5 -0.10764 D6 -0.01888 D7 0.01164 D8 -0.07540 D9 0.01336 D10 0.01886 D11 0.04029 D12 -0.03298 D13 -0.01257 D14 0.02518 D15 0.02650 D16 -0.09192 D17 -0.05417 D18 -0.05285 D19 -0.04040 D20 -0.00264 D21 -0.00132 D22 0.01522 D23 0.08245 D24 0.01855 D25 0.05928 D26 0.09653 D27 0.06783 D28 -0.02235 D29 0.01489 D30 -0.01381 D31 -0.00183 D32 0.03542 D33 0.00672 D34 -0.09500 D35 -0.11032 D36 -0.04974 D37 0.05191 D38 0.03542 D39 0.04374 D40 0.01229 D41 -0.00419 D42 0.00413 D43 0.01343 D44 -0.00305 D45 0.00527 D46 -0.02129 D47 0.00753 D48 -0.00877 D49 0.00034 D50 0.08714 D51 -0.00983 D52 0.19298 D53 0.11007 D54 0.12413 D55 -0.02005 D56 -0.01301 D57 -0.04108 D58 0.08668 D59 0.04086 D60 0.05386 D61 0.01670 D62 -0.02911 D63 -0.01611 D64 0.02586 D65 -0.01996 D66 -0.00696 D67 -0.01150 D68 0.08703 D69 0.01400 D70 -0.01259 D71 0.08595 D72 0.01291 D73 -0.02637 D74 0.07216 D75 -0.00088 D76 0.00110 D77 0.01544 D78 0.02335 D79 -0.05144 D80 -0.00827 D81 0.05234 D82 0.00485 D83 -0.02601 D84 -0.00215 D85 -0.00567 D86 -0.09628 D87 -0.02886 D88 0.00139 D89 -0.00171 D90 -0.00590 D91 0.01556 D92 0.01246 D93 0.00828 D94 0.01172 D95 0.00862 D96 0.00444 D97 0.00775 D98 -0.01716 D99 0.00105 D100 0.09344 D101 0.05161 D102 0.07680 D103 -0.04091 D104 -0.01636 D105 -0.01668 D106 0.03625 D107 0.02737 D108 0.04574 D109 -0.01779 D110 -0.02667 D111 -0.00830 D112 -0.01068 D113 -0.01956 D114 -0.00119 D115 0.02194 D116 0.03534 D117 0.03186 D118 -0.03656 D119 -0.02317 D120 -0.02664 D121 -0.01919 D122 -0.00580 D123 -0.00928 D124 -0.00852 D125 -0.01754 D126 0.02068 D127 -0.03093 D128 -0.03996 D129 -0.00173 D130 -0.03279 D131 -0.04182 D132 -0.00359 D133 -0.01829 D134 -0.00494 D135 -0.01054 D136 -0.00961 D137 0.00374 D138 -0.00186 D139 -0.00724 D140 0.00611 D141 0.00051 D142 0.00506 D143 -0.00630 D144 -0.00185 D145 0.02227 D146 0.01022 D147 0.02162 D148 -0.00198 D149 -0.01403 D150 -0.00263 D151 0.01157 D152 -0.00048 D153 0.01092 D154 0.03513 D155 0.04976 D156 0.04083 D157 -0.02877 D158 -0.01414 D159 -0.02307 D160 -0.00469 D161 0.00994 D162 0.00101 D163 0.00103 D164 -0.01689 D165 0.00737 D166 0.00517 D167 0.04745 D168 0.00268 D169 0.00215 D170 0.04443 D171 -0.00034 D172 -0.00538 D173 0.03690 D174 -0.00787 D175 0.01337 D176 -0.00453 D177 -0.00120 D178 0.01015 D179 -0.00695 D180 -0.00157 D181 -0.07461 D182 -0.02940 D183 -0.07599 D184 0.02537 D185 -0.04350 D186 0.00420 D187 -0.02944 D188 -0.01486 D189 -0.00256 D190 -0.00043 D191 0.01415 D192 0.02645 D193 -0.03258 D194 -0.01799 D195 -0.00570 D196 0.02094 D197 -0.03280 D198 -0.03220 D199 0.06061 D200 0.00687 D201 0.00747 D202 0.02992 D203 -0.02382 D204 -0.02322 D205 0.01175 D206 0.00050 D207 0.01620 D208 0.01422 D209 0.06021 D210 0.02553 D211 -0.02061 D212 0.02537 D213 -0.00930 D214 -0.01087 D215 0.03512 D216 0.00044 D217 0.04056 D218 0.00996 D219 0.01347 D220 0.02468 D221 -0.00591 D222 -0.00240 D223 0.02585 D224 -0.00474 D225 -0.00124 D226 0.00961 D227 0.02869 D228 0.00314 D229 0.01466 D230 0.03375 D231 0.00819 D232 0.00711 D233 0.02620 D234 0.00064 D235 -0.01243 D236 -0.03523 D237 0.00092 D238 -0.02951 D239 0.01088 D240 -0.00748 D241 0.03505 D242 -0.00906 D243 0.00432 D244 0.00769 D245 -0.01705 D246 -0.00123 D247 -0.03351 D248 -0.05824 D249 -0.04242 D250 0.02233 D251 -0.00241 D252 0.01341 D253 0.08404 D254 0.05827 D255 0.06377 D256 0.02692 D257 0.02900 D258 0.05466 D259 -0.01188 D260 0.03335 D261 -0.01708 D262 -0.01269 D263 -0.01560 D264 -0.02007 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.47397 0.10404 0.42198 Cosine: 0.861 > 0.840 Length: 0.410 GDIIS step was calculated using 3 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04480787 RMS(Int)= 0.00207391 Iteration 2 RMS(Cart)= 0.00246148 RMS(Int)= 0.00004944 Iteration 3 RMS(Cart)= 0.00002899 RMS(Int)= 0.00004032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93215 0.00265 0.00016 -0.00552 -0.00535 2.92679 R2 2.70573 -0.00071 -0.00075 -0.00008 -0.00083 2.70490 R3 2.89884 0.00054 0.00507 -0.00132 0.00378 2.90262 R4 2.08152 0.00002 -0.00026 0.00128 0.00102 2.08254 R5 2.72303 0.00054 0.00037 -0.00141 -0.00100 2.72203 R6 2.89785 0.00123 -0.00073 0.00120 0.00047 2.89832 R7 2.06433 0.00045 -0.00047 0.00109 0.00062 2.06495 R8 2.63048 0.00034 -0.00044 -0.00157 -0.00201 2.62846 R9 2.88906 -0.00006 -0.00144 0.00732 0.00584 2.89490 R10 2.70529 -0.00004 0.00019 0.00190 0.00209 2.70737 R11 2.07280 -0.00018 -0.00117 -0.00154 -0.00271 2.07010 R12 2.65281 0.00100 -0.00021 0.00085 0.00060 2.65341 R13 2.67638 0.00045 0.00012 0.00049 0.00061 2.67699 R14 2.07313 -0.00000 0.00005 -0.00039 -0.00034 2.07279 R15 2.07372 0.00025 0.00017 0.00013 0.00030 2.07401 R16 2.69872 0.00024 0.00108 -0.00228 -0.00116 2.69756 R17 2.94592 0.00020 0.00105 0.00096 0.00203 2.94795 R18 2.08418 -0.00024 -0.00059 0.00099 0.00040 2.08458 R19 2.88012 -0.00229 0.00250 0.00128 0.00379 2.88391 R20 2.69586 -0.00025 -0.00505 0.00172 -0.00333 2.69253 R21 2.06746 0.00028 0.00136 0.00068 0.00204 2.06950 R22 1.84505 -0.00258 -0.00401 -0.00001 -0.00402 1.84103 R23 2.69016 -0.00027 -0.00040 -0.00008 -0.00049 2.68967 R24 2.06303 -0.00018 -0.00037 -0.00006 -0.00044 2.06259 R25 2.65262 0.00126 0.00216 -0.00640 -0.00424 2.64838 R26 2.69787 0.00167 -0.00076 0.00119 0.00040 2.69828 R27 2.88763 -0.00028 -0.00010 -0.00135 -0.00145 2.88619 R28 2.69039 -0.00064 0.00013 -0.00127 -0.00114 2.68925 R29 2.07111 0.00069 -0.00052 0.00165 0.00113 2.07224 R30 1.84066 -0.00042 -0.00021 -0.00094 -0.00114 1.83952 R31 2.71584 -0.00032 0.00065 -0.00161 -0.00095 2.71488 R32 2.67003 0.00084 -0.00082 0.00522 0.00441 2.67443 R33 2.90274 0.00020 -0.00056 0.00005 -0.00050 2.90224 R34 2.07143 -0.00012 0.00003 -0.00021 -0.00018 2.07125 R35 2.91305 -0.00077 0.00062 -0.00088 -0.00030 2.91275 R36 2.88266 0.00016 0.00013 0.00026 0.00039 2.88305 R37 2.07136 0.00024 -0.00016 -0.00013 -0.00029 2.07108 R38 2.88236 -0.00047 0.00027 -0.00208 -0.00180 2.88056 R39 2.68166 0.00013 -0.00008 0.00061 0.00054 2.68219 R40 2.08193 -0.00021 -0.00003 -0.00054 -0.00057 2.08136 R41 1.83628 -0.00018 0.00019 -0.00018 0.00001 1.83628 R42 2.91341 -0.00076 0.00028 0.00093 0.00123 2.91464 R43 2.90500 0.00075 0.00112 -0.00081 0.00030 2.90530 R44 2.07183 -0.00009 0.00028 -0.00060 -0.00031 2.07151 R45 2.72346 -0.00014 -0.00074 0.00135 0.00062 2.72408 R46 2.88699 0.00045 -0.00044 0.00076 0.00032 2.88731 R47 2.67042 -0.00024 -0.00051 0.00022 -0.00029 2.67013 R48 2.08940 -0.00038 0.00050 -0.00183 -0.00132 2.08808 R49 2.70399 -0.00004 -0.00037 0.00052 0.00015 2.70414 R50 2.08065 0.00002 0.00008 0.00063 0.00071 2.08136 R51 2.69375 -0.00183 0.00188 -0.00490 -0.00302 2.69073 R52 2.07679 0.00043 -0.00041 0.00089 0.00048 2.07727 R53 2.08297 -0.00003 -0.00015 0.00170 0.00156 2.08453 R54 1.83814 -0.00013 0.00006 -0.00028 -0.00022 1.83792 R55 2.71757 0.00017 -0.00060 0.00102 0.00044 2.71801 R56 2.88045 -0.00128 0.00104 -0.00304 -0.00200 2.87845 R57 2.07762 0.00001 -0.00016 0.00027 0.00011 2.07772 R58 2.91084 0.00056 0.00041 -0.00005 0.00033 2.91117 R59 2.69054 0.00064 -0.00073 0.00078 0.00005 2.69059 R60 2.07050 -0.00012 -0.00049 0.00004 -0.00045 2.07005 R61 2.92893 -0.00061 0.00188 -0.00412 -0.00225 2.92668 R62 2.86279 0.00002 0.00107 -0.00196 -0.00090 2.86189 R63 2.06927 -0.00027 -0.00063 -0.00006 -0.00068 2.06859 R64 2.89417 0.00065 -0.00083 -0.00181 -0.00265 2.89152 R65 2.71093 0.00038 -0.00031 0.00002 -0.00029 2.71064 R66 2.06656 -0.00050 -0.00002 -0.00055 -0.00058 2.06599 R67 1.83945 -0.00029 0.00041 -0.00085 -0.00044 1.83901 R68 1.82969 -0.00017 0.00020 -0.00030 -0.00010 1.82959 R69 1.83023 0.00006 -0.00027 -0.00060 -0.00086 1.82937 R70 2.64168 0.00109 -0.00059 0.00499 0.00442 2.64610 R71 2.67445 -0.00096 -0.00023 -0.00143 -0.00166 2.67279 R72 2.08270 0.00009 0.00010 -0.00026 -0.00016 2.08253 R73 2.07632 0.00007 -0.00048 0.00130 0.00082 2.07715 R74 2.89735 0.00019 -0.00041 -0.00169 -0.00211 2.89524 R75 2.67485 -0.00204 0.00065 -0.00184 -0.00119 2.67366 R76 2.07740 -0.00071 0.00004 -0.00063 -0.00059 2.07681 R77 1.83724 -0.00037 0.00038 -0.00045 -0.00006 1.83718 R78 2.67112 -0.00098 -0.00038 0.00308 0.00270 2.67383 R79 2.08574 0.00022 0.00031 0.00162 0.00192 2.08767 R80 2.70800 0.00000 -0.00073 0.00139 0.00066 2.70866 R81 2.07832 0.00016 0.00007 0.00004 0.00011 2.07842 R82 2.07217 0.00001 -0.00009 0.00043 0.00035 2.07252 R83 1.83875 -0.00077 0.00032 -0.00113 -0.00081 1.83794 R84 2.69460 -0.00111 0.00085 -0.00590 -0.00505 2.68954 R85 2.07235 -0.00008 -0.00013 0.00049 0.00036 2.07271 R86 1.85240 -0.00004 -0.00002 0.00017 0.00015 1.85255 R87 1.83559 0.00109 0.00019 0.00015 0.00034 1.83593 R88 1.84708 -0.00032 -0.00006 -0.00060 -0.00066 1.84643 R89 1.83161 -0.00032 0.00025 -0.00100 -0.00075 1.83086 R90 1.83367 -0.00027 -0.00008 0.00027 0.00019 1.83386 A1 1.81950 0.00413 -0.00097 0.00103 0.00017 1.81968 A2 1.97684 -0.00052 0.00315 0.00180 0.00485 1.98169 A3 1.92125 0.00053 0.00134 -0.00314 -0.00183 1.91942 A4 1.94303 -0.00268 -0.00274 0.00167 -0.00109 1.94194 A5 1.91614 -0.00065 -0.00100 0.00205 0.00103 1.91717 A6 1.88654 -0.00072 0.00009 -0.00322 -0.00304 1.88350 A7 1.99618 -0.00135 0.00029 -0.01234 -0.01220 1.98398 A8 1.97635 0.00380 -0.00022 0.00375 0.00352 1.97987 A9 1.89050 0.00013 -0.00010 0.00369 0.00359 1.89409 A10 1.78196 -0.00257 0.00178 -0.00823 -0.00645 1.77552 A11 1.90639 0.00034 -0.00071 0.00667 0.00605 1.91244 A12 1.90926 -0.00049 -0.00107 0.00684 0.00572 1.91498 A13 2.07171 -0.00973 -0.00025 0.00771 0.00746 2.07917 A14 1.97815 0.00056 -0.00706 0.01675 0.00947 1.98761 A15 1.89953 -0.00139 0.00386 -0.00500 -0.00133 1.89820 A16 1.86612 0.00057 -0.00212 0.00744 0.00540 1.87152 A17 1.89435 0.00029 0.01121 0.00256 0.01385 1.90820 A18 1.89888 0.00019 0.00634 -0.01493 -0.00861 1.89028 A19 1.92686 -0.00024 -0.01307 -0.00728 -0.02028 1.90659 A20 2.05197 0.00132 -0.00031 -0.00246 -0.00298 2.04898 A21 1.97253 0.00776 -0.00029 0.01315 0.01286 1.98539 A22 1.88068 -0.00110 -0.00021 -0.00090 -0.00114 1.87954 A23 1.91000 -0.00330 -0.00055 -0.00614 -0.00667 1.90333 A24 1.93559 -0.00404 -0.00126 0.00172 0.00043 1.93603 A25 1.88249 -0.00040 0.00285 -0.00916 -0.00629 1.87620 A26 1.88052 0.00079 -0.00059 0.00077 0.00017 1.88069 A27 1.81311 0.00350 -0.00097 -0.00027 -0.00125 1.81186 A28 1.97961 -0.00323 -0.00219 0.00209 -0.00008 1.97953 A29 1.92440 -0.00007 0.00054 0.00164 0.00217 1.92657 A30 1.94496 -0.00025 0.00187 -0.00773 -0.00589 1.93907 A31 1.91662 -0.00058 0.00017 0.00300 0.00319 1.91981 A32 1.88464 0.00069 0.00058 0.00132 0.00189 1.88652 A33 1.92652 0.00041 -0.00335 0.00676 0.00319 1.92971 A34 1.91016 0.00089 0.01331 -0.00555 0.00792 1.91808 A35 1.91049 -0.00074 0.00190 -0.00065 0.00132 1.91181 A36 1.97307 -0.00090 0.00015 -0.01164 -0.01142 1.96166 A37 1.89009 0.00002 -0.00648 0.00488 -0.00148 1.88861 A38 1.85130 0.00029 -0.00600 0.00648 0.00044 1.85173 A39 1.81891 0.00176 0.01351 0.00979 0.02331 1.84221 A40 1.90877 -0.00024 0.00175 0.00711 0.00876 1.91753 A41 1.98692 0.00199 0.00049 0.00194 0.00245 1.98937 A42 1.84361 -0.00013 0.00217 -0.00611 -0.00387 1.83974 A43 1.84655 -0.00164 -0.00012 -0.00350 -0.00365 1.84291 A44 1.96105 0.00004 -0.00490 0.00192 -0.00290 1.95815 A45 1.91963 0.00005 0.00037 -0.00102 -0.00068 1.91895 A46 2.06604 -0.01126 -0.00446 0.00474 0.00028 2.06633 A47 2.04253 -0.00128 0.00292 -0.00516 -0.00235 2.04018 A48 1.92808 0.00048 0.00117 -0.00350 -0.00239 1.92569 A49 1.92734 -0.00046 -0.00050 0.00177 0.00126 1.92860 A50 1.86607 0.00035 -0.00036 0.00391 0.00357 1.86964 A51 1.93050 0.00048 0.00043 -0.00433 -0.00387 1.92664 A52 1.88993 -0.00088 0.00009 0.00041 0.00050 1.89044 A53 1.92050 0.00002 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-0.00935 2.99975 D143 0.88271 0.00038 0.00112 -0.00785 -0.00671 0.87600 D144 -1.21661 -0.00007 0.00059 -0.01055 -0.00997 -1.22657 D145 -3.03104 -0.00092 0.00082 -0.00687 -0.00604 -3.03708 D146 1.15551 -0.00109 0.00104 -0.00900 -0.00796 1.14755 D147 -0.94645 -0.00086 0.00100 -0.00560 -0.00460 -0.95105 D148 -0.93043 0.00009 0.00237 -0.00396 -0.00158 -0.93201 D149 -3.02706 -0.00008 0.00259 -0.00610 -0.00350 -3.03056 D150 1.15417 0.00016 0.00255 -0.00269 -0.00014 1.15403 D151 1.19722 -0.00016 0.00120 -0.00590 -0.00471 1.19251 D152 -0.89941 -0.00032 0.00141 -0.00804 -0.00663 -0.90605 D153 -3.00138 -0.00009 0.00137 -0.00463 -0.00327 -3.00464 D154 2.93662 -0.00090 -0.00521 0.01840 0.01317 2.94979 D155 -1.15471 -0.00073 -0.00545 0.01874 0.01328 -1.14142 D156 0.85579 -0.00079 -0.00540 0.01904 0.01365 0.86944 D157 0.88128 0.00030 -0.00444 0.01989 0.01543 0.89670 D158 3.07314 0.00047 -0.00468 0.02024 0.01554 3.08867 D159 -1.19955 0.00040 -0.00463 0.02054 0.01590 -1.18365 D160 -1.22483 -0.00013 -0.00306 0.01980 0.01672 -1.20811 D161 0.96703 0.00004 -0.00330 0.02014 0.01683 0.98386 D162 2.97752 -0.00002 -0.00325 0.02044 0.01720 2.99472 D163 1.03029 0.00009 -0.00161 -0.01788 -0.01950 1.01078 D164 -3.14053 -0.00107 -0.00058 -0.02457 -0.02516 3.11749 D165 -1.07611 -0.00033 -0.00187 -0.01883 -0.02070 -1.09681 D166 -1.02535 -0.00088 0.00186 -0.01591 -0.01404 -1.03938 D167 3.05405 -0.00071 0.00190 -0.01103 -0.00913 3.04492 D168 1.05774 -0.00041 0.00372 -0.01660 -0.01289 1.04485 D169 3.13237 -0.00069 0.00075 -0.01335 -0.01259 3.11978 D170 0.92857 -0.00051 0.00079 -0.00847 -0.00768 0.92089 D171 -1.06773 -0.00021 0.00261 -0.01404 -0.01144 -1.07918 D172 0.99823 -0.00051 0.00115 -0.01550 -0.01435 0.98388 D173 -1.20556 -0.00034 0.00118 -0.01062 -0.00944 -1.21501 D174 3.08131 -0.00004 0.00300 -0.01619 -0.01321 3.06811 D175 -2.77840 -0.00028 -0.00237 0.02242 0.02008 -2.75833 D176 -0.66952 0.00065 -0.00027 0.01469 0.01440 -0.65512 D177 1.44713 -0.00006 -0.00112 0.01822 0.01710 1.46423 D178 -1.55593 0.00003 0.00830 0.00420 0.01248 -1.54345 D179 2.67822 -0.00020 0.00794 0.00478 0.01275 2.69097 D180 0.61176 0.00005 0.00771 0.00672 0.01443 0.62619 D181 -2.99066 0.00052 -0.00095 0.04721 0.04626 -2.94440 D182 -0.89369 0.00049 -0.00154 0.05399 0.05246 -0.84123 D183 1.20795 0.00081 -0.00239 0.05198 0.04958 1.25753 D184 1.02038 -0.00026 0.00032 -0.01042 -0.01011 1.01027 D185 -3.08553 -0.00089 0.00048 -0.01295 -0.01247 -3.09799 D186 -1.05181 -0.00053 -0.00041 -0.00962 -0.01004 -1.06185 D187 0.93245 -0.00020 -0.00401 -0.00352 -0.00754 0.92491 D188 3.04053 0.00011 -0.00448 0.00088 -0.00361 3.03692 D189 -1.21683 0.00016 -0.00378 -0.00026 -0.00405 -1.22088 D190 -1.19744 -0.00021 -0.00413 -0.00576 -0.00988 -1.20731 D191 0.91064 0.00009 -0.00460 -0.00136 -0.00595 0.90469 D192 2.93647 0.00014 -0.00389 -0.00250 -0.00639 2.93008 D193 3.03630 -0.00039 -0.00337 -0.00891 -0.01228 3.02401 D194 -1.13881 -0.00009 -0.00384 -0.00452 -0.00836 -1.14717 D195 0.88702 -0.00004 -0.00314 -0.00566 -0.00880 0.87822 D196 -0.85011 -0.00035 0.00464 -0.02905 -0.02438 -0.87449 D197 -3.03541 0.00020 0.00483 -0.02996 -0.02511 -3.06051 D198 1.19115 0.00028 0.00328 -0.02925 -0.02596 1.16520 D199 -3.05356 -0.00053 0.00236 -0.02679 -0.02442 -3.07798 D200 1.04432 0.00002 0.00255 -0.02770 -0.02514 1.01918 D201 -1.01230 0.00009 0.00101 -0.02700 -0.02599 -1.03829 D202 1.22299 -0.00036 0.00451 -0.02963 -0.02512 1.19787 D203 -0.96230 0.00019 0.00470 -0.03054 -0.02584 -0.98815 D204 -3.01893 0.00026 0.00315 -0.02983 -0.02669 -3.04562 D205 -1.12566 -0.00060 0.02970 -0.05676 -0.02702 -1.15268 D206 1.06825 -0.00042 0.03154 -0.06484 -0.03332 1.03493 D207 3.11530 -0.00061 0.02981 -0.05971 -0.02991 3.08539 D208 -0.94749 0.00004 0.00094 0.01971 0.02067 -0.92683 D209 3.13903 -0.00066 0.00183 0.02399 0.02583 -3.11832 D210 1.09510 -0.00008 0.00086 0.02192 0.02279 1.11789 D211 -3.01255 0.00038 -0.00004 0.02300 0.02297 -2.98958 D212 1.07398 -0.00032 0.00085 0.02728 0.02814 1.10212 D213 -0.96996 0.00026 -0.00012 0.02521 0.02510 -0.94486 D214 1.16688 0.00019 0.00103 0.02303 0.02405 1.19093 D215 -1.02978 -0.00051 0.00192 0.02731 0.02922 -1.00057 D216 -3.07372 0.00007 0.00096 0.02524 0.02618 -3.04754 D217 1.23322 -0.00001 -0.00113 -0.03861 -0.03972 1.19350 D218 -0.87673 0.00012 -0.00150 -0.03975 -0.04123 -0.91796 D219 -2.95031 0.00028 -0.00122 -0.03871 -0.03991 -2.99022 D220 -2.94518 -0.00054 0.00042 -0.03797 -0.03757 -2.98275 D221 1.22805 -0.00041 0.00005 -0.03911 -0.03908 1.18897 D222 -0.84553 -0.00026 0.00032 -0.03807 -0.03776 -0.88329 D223 -0.84073 -0.00040 -0.00019 -0.04227 -0.04246 -0.88319 D224 -2.95068 -0.00027 -0.00056 -0.04341 -0.04397 -2.99465 D225 1.25893 -0.00011 -0.00028 -0.04236 -0.04265 1.21627 D226 0.97773 0.00012 -0.00214 -0.00227 -0.00445 0.97328 D227 -3.11744 0.00039 -0.00153 -0.01096 -0.01251 -3.12995 D228 -1.05739 0.00025 -0.00148 -0.00888 -0.01037 -1.06776 D229 -3.12728 -0.00023 -0.00195 -0.00411 -0.00607 -3.13335 D230 -0.93927 0.00004 -0.00133 -0.01279 -0.01413 -0.95340 D231 1.12078 -0.00010 -0.00128 -0.01071 -0.01199 1.10879 D232 -1.09476 -0.00024 -0.00379 -0.00321 -0.00702 -1.10177 D233 1.09326 0.00003 -0.00318 -0.01190 -0.01508 1.07818 D234 -3.12988 -0.00011 -0.00313 -0.00982 -0.01293 3.14037 D235 1.31852 0.00015 -0.01742 0.06395 0.04652 1.36503 D236 -0.85081 0.00110 -0.01752 0.06803 0.05053 -0.80028 D237 -2.92959 0.00046 -0.01752 0.06892 0.05141 -2.87818 D238 -1.01050 0.00001 0.00033 -0.00011 0.00025 -1.01025 D239 1.08243 -0.00038 -0.00142 0.00083 -0.00059 1.08184 D240 -3.10332 -0.00000 -0.00065 0.00203 0.00141 -3.10191 D241 3.12415 -0.00003 0.01159 -0.04448 -0.03289 3.09126 D242 1.06356 -0.00004 0.01229 -0.05031 -0.03803 1.02553 D243 -1.04019 -0.00043 0.01199 -0.04953 -0.03754 -1.07773 D244 0.89609 0.00023 -0.00322 0.02276 0.01953 0.91562 D245 -1.26862 0.00024 -0.00274 0.02246 0.01972 -1.24891 D246 2.93557 0.00011 -0.00154 0.02000 0.01844 2.95402 D247 3.09277 0.00068 -0.00270 0.02589 0.02319 3.11596 D248 0.92806 0.00068 -0.00222 0.02560 0.02338 0.95144 D249 -1.15093 0.00056 -0.00102 0.02313 0.02211 -1.12883 D250 -1.16348 -0.00003 -0.00297 0.02507 0.02211 -1.14137 D251 2.95499 -0.00003 -0.00249 0.02478 0.02230 2.97729 D252 0.87600 -0.00016 -0.00129 0.02231 0.02102 0.89703 D253 1.42810 -0.00080 -0.00162 -0.03959 -0.04124 1.38686 D254 -0.75372 -0.00042 -0.00264 -0.03646 -0.03908 -0.79280 D255 -2.78074 -0.00049 -0.00065 -0.03917 -0.03983 -2.82057 D256 1.66899 0.00055 0.01418 0.07197 0.08615 1.75514 D257 -0.48170 -0.00004 0.01415 0.07240 0.08656 -0.39514 D258 -2.55922 0.00003 0.01434 0.07417 0.08850 -2.47072 D259 -2.98589 -0.00004 0.00803 0.02356 0.03159 -2.95430 D260 -0.89252 0.00002 0.00800 0.02578 0.03377 -0.85875 D261 1.22126 -0.00022 0.00825 0.02321 0.03146 1.25272 D262 1.16642 -0.00009 0.00701 -0.05354 -0.04650 1.11991 D263 -2.95996 -0.00024 0.00635 -0.05382 -0.04750 -3.00746 D264 -0.87970 -0.00024 0.00535 -0.05290 -0.04755 -0.92725 Item Value Threshold Converged? Maximum Force 0.011259 0.002500 NO RMS Force 0.001171 0.001667 YES Maximum Displacement 0.311095 0.010000 NO RMS Displacement 0.045073 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068838 0.882446 -1.595209 2 6 0 0.740662 -0.434599 -1.501100 3 8 0 -0.906974 0.864813 -0.435018 4 6 0 0.810022 2.141731 -1.628465 5 8 0 1.975163 -0.408984 -2.242860 6 6 0 0.024643 -1.636943 -2.128793 7 6 0 -1.982784 1.743558 -0.363551 8 6 0 2.096489 1.978841 -2.444086 9 8 0 0.042070 3.225486 -2.165397 10 6 0 2.821522 0.694823 -2.050899 11 8 0 -1.188333 -1.979939 -1.482420 12 8 0 -3.003609 0.980903 0.279875 13 6 0 -1.667397 3.046133 0.434811 14 8 0 2.916777 3.133854 -2.291748 15 8 0 3.228654 0.883667 -0.700196 16 6 0 -1.253343 -3.196340 -0.789424 17 6 0 -4.278304 1.606162 0.431560 18 6 0 -2.871159 3.454159 1.281648 19 8 0 -0.521768 2.860817 1.258444 20 6 0 4.000056 -0.156246 -0.077705 21 8 0 -1.078436 -3.055751 0.607921 22 6 0 -2.630737 -3.820205 -1.058233 23 6 0 -4.168325 3.139363 0.545554 24 6 0 -5.247384 1.151017 -0.655324 25 8 0 -2.750985 4.837214 1.577093 26 6 0 3.778799 -0.000777 1.440765 27 6 0 5.490382 -0.023744 -0.431300 28 6 0 -2.040629 -2.200894 1.257058 29 6 0 -3.699252 -2.889586 -0.486656 30 8 0 -2.812665 -4.032452 -2.443275 31 8 0 -5.236658 3.684627 1.325954 32 8 0 -5.526996 -0.226551 -0.428317 33 8 0 4.623251 -0.913684 2.163426 34 6 0 2.349963 -0.270160 1.894674 35 6 0 6.348527 -0.958544 0.442172 36 8 0 5.743840 -0.230094 -1.817076 37 6 0 -3.482535 -2.712939 1.017712 38 6 0 -1.703594 -2.211916 2.733485 39 8 0 -5.015565 -3.353194 -0.818198 40 6 0 5.996780 -0.785414 1.923259 41 8 0 1.929701 -1.533860 1.418317 42 8 0 7.736023 -0.791406 0.221510 43 8 0 -4.447655 -1.872088 1.620651 44 8 0 -0.454266 -1.538096 2.932668 45 8 0 6.514965 0.485308 2.300584 46 1 0 -0.689937 0.878352 -2.505539 47 1 0 0.950313 -0.638743 -0.448287 48 1 0 1.085611 2.372504 -0.593671 49 1 0 0.724196 -2.481764 -2.122915 50 1 0 -0.212792 -1.406280 -3.175201 51 1 0 -2.310135 2.033347 -1.376328 52 1 0 1.849744 1.920027 -3.509437 53 1 0 0.692175 3.903856 -2.422897 54 1 0 3.693323 0.504598 -2.679467 55 1 0 -1.479033 3.837733 -0.300294 56 1 0 3.344497 3.030591 -1.423441 57 1 0 -0.449274 -3.868306 -1.110803 58 1 0 -4.664623 1.249956 1.393339 59 1 0 -2.851978 2.855582 2.206005 60 1 0 -0.397180 3.705940 1.721568 61 1 0 3.615705 -1.134302 -0.389681 62 1 0 -2.660958 -4.779675 -0.511016 63 1 0 -4.147302 3.621205 -0.444644 64 1 0 -4.801385 1.311818 -1.647074 65 1 0 -6.174033 1.746225 -0.593343 66 1 0 -3.590232 5.088683 1.999403 67 1 0 4.035202 1.031572 1.718932 68 1 0 5.793098 1.012071 -0.243145 69 1 0 -1.955202 -1.179542 0.872605 70 1 0 -3.612980 -1.918325 -0.981080 71 1 0 -3.776820 -4.078323 -2.567156 72 1 0 -5.986397 3.873916 0.743352 73 1 0 -5.993692 -0.612284 -1.183660 74 1 0 2.348151 -0.234582 2.996127 75 1 0 1.701712 0.541804 1.535958 76 1 0 6.110150 -1.998229 0.177526 77 1 0 5.537672 -1.157551 -2.023170 78 1 0 -3.574786 -3.703369 1.498337 79 1 0 -1.642457 -3.253274 3.082076 80 1 0 -2.507375 -1.698278 3.274716 81 1 0 -5.227862 -4.085980 -0.214962 82 1 0 6.465279 -1.578073 2.519281 83 1 0 1.027488 -1.690466 1.768354 84 1 0 7.997989 0.000392 0.719813 85 1 0 -4.827007 -1.299009 0.926121 86 1 0 -0.168842 -1.699613 3.844325 87 1 0 6.416316 0.571525 3.262135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1002541 0.0476324 0.0408542 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6949.9650316074 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33314782 A.U. after 12 cycles Convg = 0.9656D-09 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003816852 RMS 0.000468330 Step number 72 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.54D-02 RLast= 5.56D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -120.42201 0.00215 0.00260 0.00289 0.00328 Eigenvalues --- 0.00352 0.00452 0.00485 0.00509 0.00628 Eigenvalues --- 0.00691 0.00694 0.00755 0.00783 0.00905 Eigenvalues --- 0.00966 0.01018 0.01142 0.01154 0.01184 Eigenvalues --- 0.01237 0.01313 0.01331 0.01343 0.01375 Eigenvalues --- 0.01395 0.01459 0.01542 0.01702 0.01779 Eigenvalues --- 0.01996 0.02325 0.02531 0.02661 0.02831 Eigenvalues --- 0.02999 0.03025 0.03079 0.03180 0.03323 Eigenvalues --- 0.03443 0.03693 0.04148 0.04217 0.04276 Eigenvalues --- 0.04384 0.04454 0.04521 0.04595 0.04622 Eigenvalues --- 0.04638 0.04681 0.04784 0.04848 0.04867 Eigenvalues --- 0.04915 0.04964 0.05009 0.05040 0.05108 Eigenvalues --- 0.05208 0.05258 0.05275 0.05341 0.05427 Eigenvalues --- 0.05555 0.05583 0.05668 0.05789 0.05890 Eigenvalues --- 0.05922 0.05981 0.06006 0.06053 0.06093 Eigenvalues --- 0.06213 0.06286 0.06408 0.06479 0.06551 Eigenvalues --- 0.06652 0.06698 0.06770 0.06899 0.06946 Eigenvalues --- 0.06977 0.07093 0.07136 0.07209 0.07324 Eigenvalues --- 0.07352 0.07425 0.07610 0.07704 0.08058 Eigenvalues --- 0.08149 0.08367 0.08698 0.08993 0.09114 Eigenvalues --- 0.09453 0.09817 0.10363 0.10447 0.10660 Eigenvalues --- 0.10975 0.11117 0.11195 0.11343 0.11604 Eigenvalues --- 0.11866 0.11929 0.12633 0.13254 0.13681 Eigenvalues --- 0.13799 0.13854 0.14112 0.14857 0.14988 Eigenvalues --- 0.15488 0.15666 0.15838 0.15994 0.16012 Eigenvalues --- 0.16027 0.16056 0.16093 0.16144 0.16237 Eigenvalues --- 0.16288 0.16386 0.16596 0.16646 0.17030 Eigenvalues --- 0.17129 0.17163 0.17286 0.17733 0.17944 Eigenvalues --- 0.18340 0.18550 0.18916 0.19103 0.19444 Eigenvalues --- 0.19836 0.19888 0.19963 0.20151 0.20633 Eigenvalues --- 0.21069 0.21374 0.21847 0.22429 0.22495 Eigenvalues --- 0.23718 0.23976 0.24578 0.25414 0.25617 Eigenvalues --- 0.26089 0.26287 0.26588 0.26675 0.26897 Eigenvalues --- 0.27051 0.27078 0.27146 0.27507 0.27674 Eigenvalues --- 0.27732 0.27805 0.28175 0.28479 0.28948 Eigenvalues --- 0.29304 0.30362 0.32030 0.32286 0.33903 Eigenvalues --- 0.34039 0.34192 0.34210 0.34260 0.34277 Eigenvalues --- 0.34292 0.34319 0.34323 0.34343 0.34373 Eigenvalues --- 0.34398 0.34412 0.34430 0.34475 0.34493 Eigenvalues --- 0.34529 0.34543 0.34588 0.34603 0.34623 Eigenvalues --- 0.34647 0.34697 0.34758 0.34797 0.34913 Eigenvalues --- 0.34973 0.35300 0.36294 0.36610 0.37628 Eigenvalues --- 0.37770 0.37958 0.38007 0.38435 0.38902 Eigenvalues --- 0.39025 0.39135 0.39454 0.40047 0.40500 Eigenvalues --- 0.41009 0.41186 0.41274 0.41425 0.41598 Eigenvalues --- 0.41770 0.41861 0.42089 0.42173 0.42513 Eigenvalues --- 0.42805 0.43627 0.43753 0.47326 0.49512 Eigenvalues --- 0.50512 0.50831 0.51054 0.51133 0.51196 Eigenvalues --- 0.51295 0.51362 0.51378 0.51413 0.51469 Eigenvalues --- 0.51671 0.51750 0.51812 0.53915 0.55913 Eigenvalues --- 0.69158 0.88269 2.48976 7.57341 14.98733 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 120.422006 Eigenvector: 1 R1 -0.03167 R2 0.03350 R3 -0.01291 R4 -0.01697 R5 -0.00446 R6 -0.03540 R7 -0.01389 R8 0.01508 R9 0.02614 R10 0.01143 R11 -0.01811 R12 -0.06540 R13 0.01649 R14 -0.00638 R15 -0.00370 R16 -0.03612 R17 -0.00775 R18 0.01536 R19 0.06683 R20 0.03032 R21 -0.00985 R22 -0.00320 R23 -0.03173 R24 0.02064 R25 -0.10147 R26 -0.03510 R27 -0.04055 R28 0.00983 R29 -0.01283 R30 0.00304 R31 -0.02445 R32 0.07628 R33 -0.01306 R34 0.01055 R35 0.01780 R36 0.01941 R37 -0.01754 R38 -0.04063 R39 -0.00511 R40 0.01158 R41 0.00438 R42 -0.03546 R43 -0.07408 R44 -0.00777 R45 0.03995 R46 -0.03229 R47 -0.00321 R48 0.00649 R49 0.00684 R50 0.01267 R51 -0.01683 R52 -0.00397 R53 0.02517 R54 0.00079 R55 0.01931 R56 0.01582 R57 -0.00213 R58 -0.01507 R59 0.02314 R60 -0.00699 R61 -0.02345 R62 0.02233 R63 0.01675 R64 -0.02625 R65 -0.04454 R66 0.01185 R67 -0.00502 R68 0.00291 R69 -0.01556 R70 0.01866 R71 0.06142 R72 -0.01206 R73 0.00547 R74 -0.03277 R75 0.15175 R76 0.03701 R77 0.00750 R78 0.06294 R79 -0.01711 R80 0.08039 R81 -0.01281 R82 -0.00646 R83 0.04099 R84 -0.02441 R85 0.01615 R86 0.02906 R87 -0.11067 R88 -0.00485 R89 0.00712 R90 0.01382 A1 -0.10896 A2 -0.00266 A3 0.01192 A4 0.09057 A5 -0.01365 A6 0.01969 A7 0.03985 A8 0.01964 A9 -0.01862 A10 0.03517 A11 -0.00881 A12 -0.06894 A13 0.23557 A14 0.00494 A15 0.01867 A16 -0.02047 A17 0.01643 A18 -0.02266 A19 0.00212 A20 -0.04647 A21 -0.09685 A22 -0.03320 A23 0.10347 A24 0.04001 A25 -0.00013 A26 -0.00703 A27 -0.07734 A28 0.02564 A29 0.02281 A30 0.01736 A31 -0.01168 A32 0.01992 A33 -0.02570 A34 -0.00117 A35 0.02886 A36 0.02735 A37 -0.00840 A38 -0.01991 A39 0.00400 A40 0.04314 A41 -0.16779 A42 0.00471 A43 0.12930 A44 -0.01296 A45 -0.00126 A46 0.12238 A47 0.01378 A48 -0.00485 A49 0.01322 A50 -0.00456 A51 -0.04084 A52 0.03190 A53 0.00685 A54 0.02533 A55 -0.22665 A56 -0.04425 A57 0.00677 A58 0.03502 A59 -0.00591 A60 0.00937 A61 -0.00168 A62 -0.01754 A63 0.14026 A64 -0.05319 A65 -0.14222 A66 0.05333 A67 0.02332 A68 0.00886 A69 0.00437 A70 -0.01099 A71 -0.00435 A72 -0.00472 A73 0.00666 A74 0.00357 A75 0.07138 A76 -0.07112 A77 -0.00366 A78 0.03183 A79 -0.04603 A80 0.01914 A81 0.00051 A82 -0.02004 A83 0.01524 A84 0.00019 A85 -0.00424 A86 0.00041 A87 0.00795 A88 0.02189 A89 0.01463 A90 -0.02047 A91 -0.02870 A92 0.00655 A93 0.00591 A94 0.14209 A95 -0.00740 A96 -0.06211 A97 -0.06084 A98 -0.01608 A99 0.00313 A100 -0.01870 A101 -0.01798 A102 -0.08022 A103 0.02960 A104 0.06223 A105 -0.00668 A106 0.01483 A107 -0.00302 A108 -0.05432 A109 0.01432 A110 0.04442 A111 -0.01055 A112 0.01011 A113 -0.02848 A114 0.05858 A115 -0.01483 A116 -0.03143 A117 0.01756 A118 -0.00115 A119 0.04750 A120 0.01395 A121 -0.01191 A122 -0.06786 A123 -0.01889 A124 0.03679 A125 0.00605 A126 -0.01272 A127 -0.15784 A128 -0.01413 A129 -0.01119 A130 0.04361 A131 -0.01374 A132 -0.00423 A133 -0.00881 A134 -0.00334 A135 0.02682 A136 -0.09133 A137 0.00449 A138 0.07722 A139 -0.05875 A140 0.04126 A141 0.01811 A142 0.01075 A143 0.04503 A144 -0.00218 A145 -0.06655 A146 0.00576 A147 0.00846 A148 0.09234 A149 -0.00022 A150 -0.01242 A151 -0.02099 A152 -0.06108 A153 0.00309 A154 -0.07506 A155 -0.03202 A156 0.01274 A157 0.01471 A158 0.04184 A159 -0.01143 A160 -0.02866 A161 0.00035 A162 0.23909 A163 -0.03033 A164 -0.05298 A165 -0.04703 D1 -0.05845 D2 -0.14504 D3 -0.05654 D4 -0.02116 D5 -0.10775 D6 -0.01925 D7 0.01106 D8 -0.07553 D9 0.01297 D10 0.01815 D11 0.03955 D12 -0.03354 D13 -0.01354 D14 0.02473 D15 0.02591 D16 -0.09180 D17 -0.05353 D18 -0.05235 D19 -0.04112 D20 -0.00285 D21 -0.00166 D22 0.01529 D23 0.08278 D24 0.01838 D25 0.05801 D26 0.09622 D27 0.06782 D28 -0.02313 D29 0.01508 D30 -0.01332 D31 -0.00273 D32 0.03548 D33 0.00708 D34 -0.09554 D35 -0.11072 D36 -0.05019 D37 0.05168 D38 0.03557 D39 0.04362 D40 0.01201 D41 -0.00411 D42 0.00394 D43 0.01329 D44 -0.00282 D45 0.00523 D46 -0.02145 D47 0.00796 D48 -0.00862 D49 0.00105 D50 0.08682 D51 -0.00954 D52 0.19314 D53 0.11010 D54 0.12376 D55 -0.02020 D56 -0.01289 D57 -0.04123 D58 0.08657 D59 0.04061 D60 0.05368 D61 0.01688 D62 -0.02907 D63 -0.01601 D64 0.02590 D65 -0.02006 D66 -0.00699 D67 -0.01160 D68 0.08664 D69 0.01397 D70 -0.01245 D71 0.08579 D72 0.01312 D73 -0.02635 D74 0.07188 D75 -0.00079 D76 0.00123 D77 0.01595 D78 0.02354 D79 -0.05143 D80 -0.00826 D81 0.05231 D82 0.00464 D83 -0.02608 D84 -0.00238 D85 -0.00579 D86 -0.09678 D87 -0.02935 D88 0.00123 D89 -0.00176 D90 -0.00598 D91 0.01539 D92 0.01241 D93 0.00818 D94 0.01165 D95 0.00867 D96 0.00445 D97 0.00777 D98 -0.01709 D99 0.00101 D100 0.09397 D101 0.05142 D102 0.07697 D103 -0.04050 D104 -0.01634 D105 -0.01651 D106 0.03558 D107 0.02687 D108 0.04526 D109 -0.01790 D110 -0.02661 D111 -0.00822 D112 -0.01097 D113 -0.01969 D114 -0.00129 D115 0.02210 D116 0.03547 D117 0.03202 D118 -0.03664 D119 -0.02326 D120 -0.02671 D121 -0.01924 D122 -0.00586 D123 -0.00931 D124 -0.00823 D125 -0.01759 D126 0.02078 D127 -0.03075 D128 -0.04011 D129 -0.00175 D130 -0.03270 D131 -0.04205 D132 -0.00369 D133 -0.01838 D134 -0.00496 D135 -0.01058 D136 -0.00969 D137 0.00373 D138 -0.00189 D139 -0.00732 D140 0.00610 D141 0.00048 D142 0.00502 D143 -0.00624 D144 -0.00189 D145 0.02213 D146 0.01008 D147 0.02154 D148 -0.00213 D149 -0.01419 D150 -0.00272 D151 0.01154 D152 -0.00051 D153 0.01095 D154 0.03505 D155 0.04994 D156 0.04083 D157 -0.02893 D158 -0.01404 D159 -0.02316 D160 -0.00480 D161 0.01009 D162 0.00097 D163 0.00101 D164 -0.01715 D165 0.00737 D166 0.00472 D167 0.04739 D168 0.00248 D169 0.00181 D170 0.04448 D171 -0.00043 D172 -0.00570 D173 0.03697 D174 -0.00794 D175 0.01339 D176 -0.00442 D177 -0.00128 D178 0.01016 D179 -0.00702 D180 -0.00158 D181 -0.07489 D182 -0.02925 D183 -0.07616 D184 0.02545 D185 -0.04383 D186 0.00413 D187 -0.02963 D188 -0.01492 D189 -0.00260 D190 -0.00040 D191 0.01431 D192 0.02663 D193 -0.03279 D194 -0.01808 D195 -0.00577 D196 0.02077 D197 -0.03312 D198 -0.03242 D199 0.06077 D200 0.00688 D201 0.00758 D202 0.02995 D203 -0.02394 D204 -0.02324 D205 0.01160 D206 0.00046 D207 0.01606 D208 0.01415 D209 0.06017 D210 0.02554 D211 -0.02068 D212 0.02535 D213 -0.00928 D214 -0.01093 D215 0.03510 D216 0.00047 D217 0.04088 D218 0.01013 D219 0.01372 D220 0.02460 D221 -0.00615 D222 -0.00256 D223 0.02586 D224 -0.00489 D225 -0.00130 D226 0.00952 D227 0.02879 D228 0.00313 D229 0.01458 D230 0.03385 D231 0.00819 D232 0.00701 D233 0.02628 D234 0.00062 D235 -0.01252 D236 -0.03510 D237 0.00105 D238 -0.02962 D239 0.01079 D240 -0.00754 D241 0.03517 D242 -0.00911 D243 0.00424 D244 0.00785 D245 -0.01697 D246 -0.00107 D247 -0.03360 D248 -0.05842 D249 -0.04252 D250 0.02232 D251 -0.00250 D252 0.01340 D253 0.08430 D254 0.05831 D255 0.06399 D256 0.02733 D257 0.02883 D258 0.05491 D259 -0.01199 D260 0.03343 D261 -0.01713 D262 -0.01281 D263 -0.01565 D264 -0.02019 Cosine: 0.940 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.02140017 RMS(Int)= 0.00076842 Iteration 2 RMS(Cart)= 0.00080507 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92679 -0.00004 0.00000 0.00151 0.00151 2.92830 R2 2.70490 -0.00030 0.00000 0.00067 0.00067 2.70557 R3 2.90262 -0.00048 0.00000 -0.00257 -0.00256 2.90006 R4 2.08254 -0.00028 0.00000 -0.00099 -0.00099 2.08155 R5 2.72203 0.00023 0.00000 -0.00018 -0.00018 2.72185 R6 2.89832 0.00017 0.00000 -0.00066 -0.00066 2.89766 R7 2.06495 0.00014 0.00000 -0.00071 -0.00071 2.06424 R8 2.62846 -0.00006 0.00000 0.00219 0.00219 2.63065 R9 2.89490 -0.00088 0.00000 -0.00155 -0.00154 2.89336 R10 2.70737 -0.00077 0.00000 -0.00136 -0.00136 2.70601 R11 2.07010 0.00074 0.00000 0.00128 0.00128 2.07138 R12 2.65341 0.00022 0.00000 -0.00047 -0.00048 2.65293 R13 2.67699 -0.00037 0.00000 -0.00036 -0.00036 2.67663 R14 2.07279 0.00005 0.00000 -0.00004 -0.00004 2.07275 R15 2.07401 0.00010 0.00000 0.00004 0.00004 2.07405 R16 2.69756 0.00053 0.00000 0.00030 0.00030 2.69787 R17 2.94795 -0.00005 0.00000 -0.00200 -0.00200 2.94595 R18 2.08458 -0.00024 0.00000 -0.00020 -0.00020 2.08438 R19 2.88391 -0.00108 0.00000 -0.00333 -0.00333 2.88058 R20 2.69253 -0.00027 0.00000 0.00170 0.00170 2.69423 R21 2.06950 0.00014 0.00000 -0.00112 -0.00112 2.06838 R22 1.84103 -0.00119 0.00000 -0.00160 -0.00160 1.83943 R23 2.68967 -0.00032 0.00000 0.00171 0.00171 2.69138 R24 2.06259 -0.00005 0.00000 -0.00012 -0.00012 2.06247 R25 2.64838 0.00042 0.00000 0.00003 0.00003 2.64842 R26 2.69828 0.00065 0.00000 0.00138 0.00138 2.69966 R27 2.88619 0.00053 0.00000 0.00083 0.00083 2.88702 R28 2.68925 -0.00046 0.00000 0.00021 0.00021 2.68946 R29 2.07224 0.00037 0.00000 -0.00036 -0.00036 2.07188 R30 1.83952 0.00016 0.00000 0.00032 0.00032 1.83984 R31 2.71488 -0.00023 0.00000 0.00135 0.00135 2.71623 R32 2.67443 -0.00000 0.00000 -0.00003 -0.00003 2.67440 R33 2.90224 0.00006 0.00000 0.00047 0.00046 2.90270 R34 2.07125 -0.00006 0.00000 0.00042 0.00042 2.07167 R35 2.91275 -0.00000 0.00000 0.00033 0.00033 2.91308 R36 2.88305 0.00010 0.00000 -0.00002 -0.00002 2.88303 R37 2.07108 0.00018 0.00000 -0.00004 -0.00004 2.07103 R38 2.88056 0.00031 0.00000 0.00043 0.00043 2.88099 R39 2.68219 0.00007 0.00000 -0.00029 -0.00029 2.68190 R40 2.08136 -0.00012 0.00000 0.00032 0.00032 2.08168 R41 1.83628 -0.00015 0.00000 -0.00010 -0.00010 1.83618 R42 2.91464 -0.00040 0.00000 -0.00082 -0.00082 2.91382 R43 2.90530 0.00039 0.00000 0.00016 0.00016 2.90546 R44 2.07151 0.00004 0.00000 -0.00017 -0.00017 2.07134 R45 2.72408 -0.00021 0.00000 0.00038 0.00038 2.72445 R46 2.88731 0.00068 0.00000 -0.00102 -0.00102 2.88629 R47 2.67013 -0.00014 0.00000 -0.00048 -0.00048 2.66965 R48 2.08808 -0.00020 0.00000 0.00025 0.00025 2.08833 R49 2.70414 0.00003 0.00000 0.00031 0.00031 2.70445 R50 2.08136 -0.00008 0.00000 -0.00021 -0.00021 2.08115 R51 2.69073 -0.00017 0.00000 0.00012 0.00012 2.69085 R52 2.07727 0.00026 0.00000 0.00000 0.00000 2.07727 R53 2.08453 -0.00029 0.00000 -0.00043 -0.00043 2.08410 R54 1.83792 -0.00001 0.00000 0.00012 0.00012 1.83803 R55 2.71801 0.00012 0.00000 0.00101 0.00101 2.71902 R56 2.87845 -0.00041 0.00000 -0.00018 -0.00018 2.87827 R57 2.07772 0.00001 0.00000 -0.00002 -0.00002 2.07770 R58 2.91117 0.00033 0.00000 -0.00115 -0.00115 2.91002 R59 2.69059 0.00051 0.00000 0.00093 0.00093 2.69152 R60 2.07005 0.00010 0.00000 0.00017 0.00017 2.07022 R61 2.92668 0.00001 0.00000 0.00099 0.00099 2.92767 R62 2.86189 0.00038 0.00000 0.00096 0.00096 2.86285 R63 2.06859 0.00005 0.00000 0.00085 0.00085 2.06944 R64 2.89152 0.00046 0.00000 0.00116 0.00116 2.89269 R65 2.71064 0.00077 0.00000 0.00085 0.00085 2.71149 R66 2.06599 -0.00026 0.00000 -0.00032 -0.00032 2.06567 R67 1.83901 -0.00004 0.00000 0.00001 0.00001 1.83902 R68 1.82959 -0.00009 0.00000 0.00000 0.00000 1.82959 R69 1.82937 0.00041 0.00000 0.00098 0.00098 1.83034 R70 2.64610 0.00039 0.00000 -0.00146 -0.00146 2.64464 R71 2.67279 -0.00019 0.00000 0.00177 0.00177 2.67457 R72 2.08253 -0.00002 0.00000 -0.00051 -0.00051 2.08202 R73 2.07715 -0.00001 0.00000 -0.00025 -0.00025 2.07690 R74 2.89524 0.00057 0.00000 -0.00008 -0.00008 2.89516 R75 2.67366 -0.00181 0.00000 0.00106 0.00106 2.67472 R76 2.07681 -0.00054 0.00000 0.00026 0.00026 2.07708 R77 1.83718 -0.00029 0.00000 -0.00034 -0.00034 1.83683 R78 2.67383 -0.00047 0.00000 -0.00148 -0.00148 2.67235 R79 2.08767 -0.00002 0.00000 -0.00118 -0.00118 2.08648 R80 2.70866 -0.00019 0.00000 0.00189 0.00189 2.71055 R81 2.07842 0.00010 0.00000 -0.00021 -0.00021 2.07822 R82 2.07252 -0.00000 0.00000 -0.00050 -0.00050 2.07202 R83 1.83794 -0.00046 0.00000 0.00038 0.00038 1.83832 R84 2.68954 -0.00016 0.00000 0.00146 0.00146 2.69101 R85 2.07271 -0.00011 0.00000 0.00005 0.00005 2.07276 R86 1.85255 -0.00008 0.00000 0.00033 0.00033 1.85288 R87 1.83593 0.00081 0.00000 -0.00093 -0.00093 1.83500 R88 1.84643 0.00022 0.00000 0.00092 0.00092 1.84734 R89 1.83086 -0.00012 0.00000 0.00041 0.00041 1.83127 R90 1.83386 -0.00019 0.00000 -0.00018 -0.00018 1.83368 A1 1.81968 0.00077 0.00000 -0.00084 -0.00083 1.81884 A2 1.98169 0.00007 0.00000 -0.00202 -0.00204 1.97965 A3 1.91942 0.00014 0.00000 0.00292 0.00293 1.92235 A4 1.94194 -0.00066 0.00000 0.00059 0.00059 1.94254 A5 1.91717 -0.00012 0.00000 -0.00269 -0.00269 1.91448 A6 1.88350 -0.00018 0.00000 0.00188 0.00189 1.88539 A7 1.98398 -0.00053 0.00000 0.00619 0.00616 1.99014 A8 1.97987 -0.00071 0.00000 0.00079 0.00078 1.98065 A9 1.89409 0.00039 0.00000 -0.00172 -0.00172 1.89237 A10 1.77552 0.00051 0.00000 0.00321 0.00320 1.77872 A11 1.91244 0.00008 0.00000 -0.00347 -0.00346 1.90899 A12 1.91498 0.00029 0.00000 -0.00525 -0.00526 1.90972 A13 2.07917 -0.00382 0.00000 -0.00773 -0.00773 2.07144 A14 1.98761 -0.00005 0.00000 -0.00089 -0.00093 1.98669 A15 1.89820 -0.00074 0.00000 -0.00554 -0.00555 1.89265 A16 1.87152 -0.00009 0.00000 -0.00181 -0.00180 1.86972 A17 1.90820 -0.00002 0.00000 -0.00372 -0.00373 1.90447 A18 1.89028 0.00053 0.00000 0.00392 0.00393 1.89420 A19 1.90659 0.00041 0.00000 0.00871 0.00871 1.91530 A20 2.04898 0.00033 0.00000 0.00111 0.00107 2.05005 A21 1.98539 -0.00078 0.00000 -0.00171 -0.00172 1.98367 A22 1.87954 0.00074 0.00000 -0.00105 -0.00107 1.87847 A23 1.90333 -0.00070 0.00000 0.00135 0.00135 1.90468 A24 1.93603 0.00006 0.00000 -0.00500 -0.00501 1.93102 A25 1.87620 0.00071 0.00000 0.00614 0.00614 1.88235 A26 1.88069 -0.00003 0.00000 0.00045 0.00046 1.88115 A27 1.81186 0.00086 0.00000 0.00179 0.00179 1.81365 A28 1.97953 -0.00053 0.00000 -0.00169 -0.00169 1.97784 A29 1.92657 -0.00036 0.00000 -0.00122 -0.00123 1.92535 A30 1.93907 0.00006 0.00000 0.00087 0.00086 1.93993 A31 1.91981 -0.00012 0.00000 -0.00081 -0.00081 1.91900 A32 1.88652 0.00011 0.00000 0.00102 0.00102 1.88755 A33 1.92971 0.00018 0.00000 -0.00048 -0.00050 1.92921 A34 1.91808 -0.00039 0.00000 -0.00120 -0.00120 1.91689 A35 1.91181 -0.00006 0.00000 -0.00021 -0.00021 1.91160 A36 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-0.00074 1.01004 D164 3.11749 -0.00045 0.00000 0.00043 0.00043 3.11792 D165 -1.09681 -0.00030 0.00000 -0.00205 -0.00205 -1.09887 D166 -1.03938 -0.00024 0.00000 0.00130 0.00131 -1.03808 D167 3.04492 -0.00066 0.00000 -0.00202 -0.00201 3.04291 D168 1.04485 -0.00021 0.00000 -0.00067 -0.00066 1.04418 D169 3.11978 -0.00011 0.00000 0.00128 0.00129 3.12107 D170 0.92089 -0.00054 0.00000 -0.00203 -0.00203 0.91886 D171 -1.07918 -0.00008 0.00000 -0.00068 -0.00068 -1.07986 D172 0.98388 -0.00001 0.00000 0.00206 0.00207 0.98594 D173 -1.21501 -0.00044 0.00000 -0.00126 -0.00126 -1.21626 D174 3.06811 0.00002 0.00000 0.00010 0.00009 3.06820 D175 -2.75833 -0.00002 0.00000 -0.00819 -0.00818 -2.76651 D176 -0.65512 -0.00004 0.00000 -0.00667 -0.00668 -0.66180 D177 1.46423 -0.00008 0.00000 -0.00763 -0.00763 1.45660 D178 -1.54345 -0.00008 0.00000 -0.01126 -0.01126 -1.55472 D179 2.69097 -0.00004 0.00000 -0.01157 -0.01157 2.67940 D180 0.62619 -0.00003 0.00000 -0.01335 -0.01335 0.61284 D181 -2.94440 0.00042 0.00000 -0.00191 -0.00191 -2.94631 D182 -0.84123 0.00033 0.00000 -0.00463 -0.00463 -0.84586 D183 1.25753 0.00057 0.00000 -0.00395 -0.00395 1.25358 D184 1.01027 -0.00023 0.00000 -0.00164 -0.00164 1.00863 D185 -3.09799 -0.00043 0.00000 -0.00128 -0.00128 -3.09928 D186 -1.06185 -0.00026 0.00000 -0.00177 -0.00178 -1.06363 D187 0.92491 0.00004 0.00000 0.00144 0.00144 0.92635 D188 3.03692 0.00008 0.00000 0.00206 0.00206 3.03898 D189 -1.22088 0.00010 0.00000 0.00365 0.00365 -1.21723 D190 -1.20731 -0.00001 0.00000 0.00168 0.00168 -1.20564 D191 0.90469 0.00003 0.00000 0.00230 0.00230 0.90699 D192 2.93008 0.00005 0.00000 0.00389 0.00389 2.93396 D193 3.02401 -0.00003 0.00000 0.00254 0.00254 3.02655 D194 -1.14717 0.00001 0.00000 0.00316 0.00316 -1.14401 D195 0.87822 0.00004 0.00000 0.00475 0.00475 0.88297 D196 -0.87449 -0.00021 0.00000 0.00184 0.00184 -0.87265 D197 -3.06051 0.00017 0.00000 0.00010 0.00011 -3.06041 D198 1.16520 0.00032 0.00000 0.00048 0.00048 1.16568 D199 -3.07798 -0.00028 0.00000 0.00351 0.00351 -3.07447 D200 1.01918 0.00010 0.00000 0.00178 0.00178 1.02096 D201 -1.03829 0.00025 0.00000 0.00215 0.00215 -1.03614 D202 1.19787 -0.00027 0.00000 0.00188 0.00188 1.19975 D203 -0.98815 0.00010 0.00000 0.00015 0.00015 -0.98800 D204 -3.04562 0.00026 0.00000 0.00052 0.00052 -3.04510 D205 -1.15268 -0.00053 0.00000 -0.04348 -0.04348 -1.19617 D206 1.03493 -0.00048 0.00000 -0.04280 -0.04280 0.99213 D207 3.08539 -0.00055 0.00000 -0.04412 -0.04412 3.04127 D208 -0.92683 0.00014 0.00000 -0.00584 -0.00584 -0.93267 D209 -3.11832 -0.00049 0.00000 -0.00839 -0.00839 -3.12671 D210 1.11789 -0.00008 0.00000 -0.00690 -0.00689 1.11100 D211 -2.98958 0.00025 0.00000 -0.00582 -0.00582 -2.99540 D212 1.10212 -0.00039 0.00000 -0.00837 -0.00837 1.09375 D213 -0.94486 0.00002 0.00000 -0.00688 -0.00687 -0.95173 D214 1.19093 0.00016 0.00000 -0.00591 -0.00591 1.18502 D215 -1.00057 -0.00048 0.00000 -0.00846 -0.00846 -1.00902 D216 -3.04754 -0.00007 0.00000 -0.00696 -0.00696 -3.05450 D217 1.19350 -0.00021 0.00000 0.00617 0.00618 1.19967 D218 -0.91796 -0.00005 0.00000 0.00575 0.00575 -0.91221 D219 -2.99022 -0.00000 0.00000 0.00462 0.00462 -2.98560 D220 -2.98275 -0.00006 0.00000 0.00534 0.00534 -2.97742 D221 1.18897 0.00010 0.00000 0.00492 0.00491 1.19389 D222 -0.88329 0.00015 0.00000 0.00379 0.00379 -0.87950 D223 -0.88319 -0.00019 0.00000 0.00770 0.00770 -0.87550 D224 -2.99465 -0.00002 0.00000 0.00727 0.00727 -2.98737 D225 1.21627 0.00002 0.00000 0.00615 0.00614 1.22242 D226 0.97328 0.00006 0.00000 0.00670 0.00669 0.97998 D227 -3.12995 -0.00014 0.00000 0.01227 0.01227 -3.11768 D228 -1.06776 0.00009 0.00000 0.00943 0.00943 -1.05833 D229 -3.13335 -0.00004 0.00000 0.00764 0.00764 -3.12571 D230 -0.95340 -0.00024 0.00000 0.01321 0.01321 -0.94019 D231 1.10879 -0.00000 0.00000 0.01037 0.01037 1.11917 D232 -1.10177 -0.00002 0.00000 0.00784 0.00784 -1.09393 D233 1.07818 -0.00022 0.00000 0.01341 0.01341 1.09159 D234 3.14037 0.00001 0.00000 0.01057 0.01058 -3.13224 D235 1.36503 0.00029 0.00000 -0.00336 -0.00337 1.36167 D236 -0.80028 0.00033 0.00000 -0.00575 -0.00575 -0.80602 D237 -2.87818 0.00013 0.00000 -0.00484 -0.00484 -2.88302 D238 -1.01025 0.00010 0.00000 0.00181 0.00181 -1.00844 D239 1.08184 -0.00019 0.00000 0.00048 0.00048 1.08232 D240 -3.10191 0.00004 0.00000 0.00141 0.00141 -3.10050 D241 3.09126 -0.00014 0.00000 -0.00050 -0.00050 3.09076 D242 1.02553 0.00008 0.00000 -0.00209 -0.00209 1.02344 D243 -1.07773 -0.00025 0.00000 -0.00291 -0.00291 -1.08064 D244 0.91562 0.00007 0.00000 -0.00322 -0.00322 0.91240 D245 -1.24891 0.00021 0.00000 -0.00310 -0.00310 -1.25200 D246 2.95402 0.00005 0.00000 -0.00198 -0.00198 2.95204 D247 3.11596 0.00038 0.00000 -0.00389 -0.00389 3.11207 D248 0.95144 0.00052 0.00000 -0.00377 -0.00377 0.94767 D249 -1.12883 0.00036 0.00000 -0.00265 -0.00265 -1.13147 D250 -1.14137 -0.00023 0.00000 -0.00450 -0.00450 -1.14587 D251 2.97729 -0.00008 0.00000 -0.00438 -0.00438 2.97291 D252 0.89703 -0.00024 0.00000 -0.00326 -0.00326 0.89377 D253 1.38686 -0.00064 0.00000 0.00513 0.00512 1.39198 D254 -0.79280 -0.00038 0.00000 0.00425 0.00425 -0.78855 D255 -2.82057 -0.00042 0.00000 0.00611 0.00611 -2.81446 D256 1.75514 -0.00044 0.00000 -0.03381 -0.03380 1.72133 D257 -0.39514 -0.00050 0.00000 -0.03442 -0.03442 -0.42956 D258 -2.47072 -0.00069 0.00000 -0.03421 -0.03421 -2.50494 D259 -2.95430 -0.00004 0.00000 -0.01877 -0.01877 -2.97307 D260 -0.85875 -0.00013 0.00000 -0.01786 -0.01786 -0.87662 D261 1.25272 -0.00014 0.00000 -0.01816 -0.01816 1.23456 D262 1.11991 0.00014 0.00000 0.00667 0.00667 1.12658 D263 -3.00746 -0.00007 0.00000 0.00542 0.00541 -3.00205 D264 -0.92725 0.00003 0.00000 0.00455 0.00455 -0.92269 Item Value Threshold Converged? Maximum Force 0.003817 0.002500 NO RMS Force 0.000468 0.001667 YES Maximum Displacement 0.222259 0.010000 NO RMS Displacement 0.021433 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064768 0.875834 -1.592658 2 6 0 0.741098 -0.445128 -1.509777 3 8 0 -0.892332 0.856608 -0.424494 4 6 0 0.820139 2.129150 -1.628342 5 8 0 1.979389 -0.423789 -2.245139 6 6 0 0.019079 -1.641931 -2.140329 7 6 0 -1.969409 1.735721 -0.354116 8 6 0 2.099267 1.959968 -2.452645 9 8 0 0.052815 3.210146 -2.169798 10 6 0 2.825837 0.680067 -2.055715 11 8 0 -1.201246 -1.970773 -1.500886 12 8 0 -2.990454 0.976551 0.293424 13 6 0 -1.650647 3.040179 0.437741 14 8 0 2.918153 3.119298 -2.318201 15 8 0 3.231943 0.875472 -0.704681 16 6 0 -1.280376 -3.185276 -0.805996 17 6 0 -4.264412 1.606088 0.440427 18 6 0 -2.856567 3.462361 1.275311 19 8 0 -0.508888 2.852369 1.266360 20 6 0 4.002941 -0.163572 -0.078603 21 8 0 -1.093647 -3.047024 0.590034 22 6 0 -2.666261 -3.793105 -1.069235 23 6 0 -4.153765 3.140291 0.541952 24 6 0 -5.238138 1.145560 -0.640003 25 8 0 -2.735579 4.848789 1.553354 26 6 0 3.774175 -0.011666 1.438673 27 6 0 5.494673 -0.027573 -0.425241 28 6 0 -2.046368 -2.192127 1.253378 29 6 0 -3.722290 -2.861116 -0.478451 30 8 0 -2.861789 -3.987501 -2.454783 31 8 0 -5.222657 3.689654 1.319003 32 8 0 -5.542188 -0.222142 -0.385963 33 8 0 4.621282 -0.921584 2.163057 34 6 0 2.344895 -0.288868 1.886109 35 6 0 6.353234 -0.959051 0.450298 36 8 0 5.752282 -0.234715 -1.810642 37 6 0 -3.491981 -2.700916 1.026365 38 6 0 -1.691906 -2.209256 2.726181 39 8 0 -5.044439 -3.310873 -0.807795 40 6 0 5.995006 -0.790228 1.930282 41 8 0 1.933886 -1.555663 1.407117 42 8 0 7.740759 -0.784388 0.232046 43 8 0 -4.454377 -1.872524 1.648759 44 8 0 -0.442007 -1.531592 2.915711 45 8 0 6.510043 0.481409 2.311737 46 1 0 -0.696467 0.878802 -2.495029 47 1 0 0.947524 -0.658234 -0.458493 48 1 0 1.100262 2.356099 -0.593200 49 1 0 0.708655 -2.494649 -2.119238 50 1 0 -0.202090 -1.415635 -3.191265 51 1 0 -2.297936 2.020733 -1.367753 52 1 0 1.843919 1.894346 -3.514957 53 1 0 0.692178 3.931737 -2.303964 54 1 0 3.698234 0.490173 -2.683445 55 1 0 -1.453651 3.825182 -0.301880 56 1 0 3.361820 3.020277 -1.457241 57 1 0 -0.487688 -3.868443 -1.132740 58 1 0 -4.650074 1.258585 1.405622 59 1 0 -2.841444 2.875418 2.207374 60 1 0 -0.379878 3.699329 1.724779 61 1 0 3.622814 -1.142002 -0.394238 62 1 0 -2.700451 -4.758775 -0.533001 63 1 0 -4.134789 3.613484 -0.452324 64 1 0 -4.784206 1.276544 -1.632540 65 1 0 -6.154346 1.757813 -0.595243 66 1 0 -3.574964 5.106008 1.972054 67 1 0 4.024245 1.021194 1.720641 68 1 0 5.794586 1.008636 -0.234273 69 1 0 -1.960974 -1.168804 0.872902 70 1 0 -3.631499 -1.885094 -0.962207 71 1 0 -3.827200 -4.030449 -2.569643 72 1 0 -5.969325 3.883500 0.733957 73 1 0 -6.015247 -0.617665 -1.132901 74 1 0 2.336195 -0.253196 2.987257 75 1 0 1.694582 0.518933 1.522169 76 1 0 6.121334 -2.000352 0.185667 77 1 0 5.586538 -1.172206 -2.006717 78 1 0 -3.577477 -3.695774 1.497562 79 1 0 -1.623224 -3.251859 3.069262 80 1 0 -2.490298 -1.699988 3.278861 81 1 0 -5.256524 -4.051853 -0.214246 82 1 0 6.463445 -1.582858 2.526437 83 1 0 1.031048 -1.715565 1.754530 84 1 0 7.999702 0.005311 0.734282 85 1 0 -4.821104 -1.270842 0.971163 86 1 0 -0.155726 -1.683722 3.828944 87 1 0 6.411163 0.561605 3.273690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1006461 0.0475699 0.0408878 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6952.7391808738 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33386130 A.U. after 11 cycles Convg = 0.3834D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004753271 RMS 0.000622816 Step number 73 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 3.06D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -120.49303 0.00217 0.00265 0.00292 0.00309 Eigenvalues --- 0.00350 0.00442 0.00482 0.00509 0.00591 Eigenvalues --- 0.00670 0.00694 0.00742 0.00785 0.00847 Eigenvalues --- 0.00926 0.00964 0.01079 0.01145 0.01177 Eigenvalues --- 0.01241 0.01316 0.01330 0.01336 0.01368 Eigenvalues --- 0.01397 0.01452 0.01542 0.01662 0.01770 Eigenvalues --- 0.01987 0.02316 0.02531 0.02667 0.02830 Eigenvalues --- 0.02970 0.03033 0.03080 0.03174 0.03320 Eigenvalues --- 0.03434 0.03685 0.04124 0.04225 0.04276 Eigenvalues --- 0.04371 0.04457 0.04527 0.04591 0.04618 Eigenvalues --- 0.04634 0.04668 0.04787 0.04843 0.04871 Eigenvalues --- 0.04905 0.04965 0.05004 0.05041 0.05111 Eigenvalues --- 0.05205 0.05255 0.05276 0.05341 0.05422 Eigenvalues --- 0.05548 0.05592 0.05679 0.05791 0.05892 Eigenvalues --- 0.05908 0.05981 0.06002 0.06048 0.06098 Eigenvalues --- 0.06189 0.06288 0.06404 0.06497 0.06548 Eigenvalues --- 0.06654 0.06695 0.06775 0.06901 0.06953 Eigenvalues --- 0.06978 0.07078 0.07146 0.07178 0.07320 Eigenvalues --- 0.07341 0.07413 0.07617 0.07703 0.08054 Eigenvalues --- 0.08182 0.08366 0.08697 0.08983 0.09128 Eigenvalues --- 0.09372 0.09799 0.10346 0.10450 0.10735 Eigenvalues --- 0.10978 0.11115 0.11193 0.11369 0.11599 Eigenvalues --- 0.11864 0.12055 0.12680 0.13250 0.13681 Eigenvalues --- 0.13801 0.13885 0.14143 0.14831 0.14923 Eigenvalues --- 0.15552 0.15660 0.15848 0.15995 0.16014 Eigenvalues --- 0.16028 0.16056 0.16100 0.16149 0.16247 Eigenvalues --- 0.16378 0.16412 0.16561 0.16640 0.17026 Eigenvalues --- 0.17113 0.17216 0.17286 0.17713 0.17952 Eigenvalues --- 0.18275 0.18623 0.18902 0.19100 0.19436 Eigenvalues --- 0.19852 0.19890 0.19962 0.20205 0.20631 Eigenvalues --- 0.21123 0.21392 0.21825 0.22458 0.22502 Eigenvalues --- 0.23725 0.23939 0.24592 0.25407 0.25634 Eigenvalues --- 0.26082 0.26283 0.26605 0.26677 0.26914 Eigenvalues --- 0.27053 0.27076 0.27150 0.27509 0.27692 Eigenvalues --- 0.27712 0.27786 0.28169 0.28473 0.29017 Eigenvalues --- 0.29326 0.30283 0.32035 0.32276 0.33904 Eigenvalues --- 0.34070 0.34197 0.34218 0.34261 0.34272 Eigenvalues --- 0.34293 0.34318 0.34323 0.34338 0.34371 Eigenvalues --- 0.34398 0.34411 0.34428 0.34473 0.34496 Eigenvalues --- 0.34528 0.34543 0.34589 0.34603 0.34625 Eigenvalues --- 0.34637 0.34695 0.34762 0.34796 0.34913 Eigenvalues --- 0.34957 0.35320 0.36296 0.36629 0.37628 Eigenvalues --- 0.37756 0.38007 0.38040 0.38488 0.38864 Eigenvalues --- 0.39035 0.39147 0.39480 0.40062 0.40422 Eigenvalues --- 0.40979 0.41183 0.41272 0.41377 0.41592 Eigenvalues --- 0.41771 0.41835 0.42092 0.42191 0.42541 Eigenvalues --- 0.42776 0.43380 0.43727 0.47219 0.49470 Eigenvalues --- 0.50358 0.51000 0.51105 0.51134 0.51214 Eigenvalues --- 0.51304 0.51365 0.51409 0.51418 0.51473 Eigenvalues --- 0.51611 0.51758 0.51804 0.53840 0.55803 Eigenvalues --- 0.69153 0.87148 2.49349 7.55548 15.02955 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 120.493033 Eigenvector: 1 R1 -0.03154 R2 0.03354 R3 -0.01302 R4 -0.01700 R5 -0.00438 R6 -0.03535 R7 -0.01387 R8 0.01511 R9 0.02602 R10 0.01143 R11 -0.01809 R12 -0.06530 R13 0.01651 R14 -0.00638 R15 -0.00369 R16 -0.03609 R17 -0.00766 R18 0.01535 R19 0.06671 R20 0.03033 R21 -0.00983 R22 -0.00330 R23 -0.03181 R24 0.02066 R25 -0.10150 R26 -0.03511 R27 -0.04054 R28 0.00978 R29 -0.01280 R30 0.00305 R31 -0.02453 R32 0.07643 R33 -0.01313 R34 0.01055 R35 0.01773 R36 0.01942 R37 -0.01754 R38 -0.04069 R39 -0.00511 R40 0.01158 R41 0.00437 R42 -0.03555 R43 -0.07413 R44 -0.00777 R45 0.03995 R46 -0.03224 R47 -0.00323 R48 0.00647 R49 0.00684 R50 0.01268 R51 -0.01690 R52 -0.00394 R53 0.02518 R54 0.00079 R55 0.01933 R56 0.01577 R57 -0.00213 R58 -0.01504 R59 0.02321 R60 -0.00699 R61 -0.02346 R62 0.02237 R63 0.01676 R64 -0.02629 R65 -0.04453 R66 0.01184 R67 -0.00504 R68 0.00290 R69 -0.01555 R70 0.01874 R71 0.06143 R72 -0.01207 R73 0.00548 R74 -0.03273 R75 0.15168 R76 0.03699 R77 0.00748 R78 0.06297 R79 -0.01712 R80 0.08042 R81 -0.01282 R82 -0.00646 R83 0.04098 R84 -0.02447 R85 0.01616 R86 0.02907 R87 -0.11068 R88 -0.00486 R89 0.00710 R90 0.01382 A1 -0.10900 A2 -0.00254 A3 0.01200 A4 0.09049 A5 -0.01359 A6 0.01954 A7 0.03985 A8 0.01917 A9 -0.01868 A10 0.03475 A11 -0.00879 A12 -0.06889 A13 0.23544 A14 0.00500 A15 0.01887 A16 -0.02053 A17 0.01647 A18 -0.02254 A19 0.00205 A20 -0.04629 A21 -0.09676 A22 -0.03356 A23 0.10357 A24 0.03950 A25 -0.00012 A26 -0.00699 A27 -0.07731 A28 0.02561 A29 0.02284 A30 0.01732 A31 -0.01171 A32 0.02001 A33 -0.02553 A34 -0.00122 A35 0.02881 A36 0.02739 A37 -0.00850 A38 -0.01985 A39 0.00402 A40 0.04319 A41 -0.16765 A42 0.00483 A43 0.12925 A44 -0.01307 A45 -0.00101 A46 0.12224 A47 0.01372 A48 -0.00478 A49 0.01325 A50 -0.00453 A51 -0.04086 A52 0.03185 A53 0.00685 A54 0.02538 A55 -0.22676 A56 -0.04405 A57 0.00683 A58 0.03503 A59 -0.00595 A60 0.00932 A61 -0.00163 A62 -0.01748 A63 0.14051 A64 -0.05323 A65 -0.14226 A66 0.05324 A67 0.02321 A68 0.00881 A69 0.00440 A70 -0.01098 A71 -0.00438 A72 -0.00468 A73 0.00665 A74 0.00356 A75 0.07136 A76 -0.07116 A77 -0.00370 A78 0.03185 A79 -0.04601 A80 0.01911 A81 0.00053 A82 -0.01993 A83 0.01526 A84 0.00013 A85 -0.00431 A86 0.00041 A87 0.00797 A88 0.02183 A89 0.01466 A90 -0.02048 A91 -0.02863 A92 0.00655 A93 0.00590 A94 0.14213 A95 -0.00728 A96 -0.06221 A97 -0.06067 A98 -0.01619 A99 0.00311 A100 -0.01871 A101 -0.01798 A102 -0.08033 A103 0.02965 A104 0.06231 A105 -0.00668 A106 0.01489 A107 -0.00304 A108 -0.05436 A109 0.01435 A110 0.04450 A111 -0.01058 A112 0.01015 A113 -0.02845 A114 0.05871 A115 -0.01485 A116 -0.03159 A117 0.01757 A118 -0.00104 A119 0.04753 A120 0.01387 A121 -0.01177 A122 -0.06784 A123 -0.01894 A124 0.03680 A125 0.00604 A126 -0.01272 A127 -0.15781 A128 -0.01410 A129 -0.01125 A130 0.04365 A131 -0.01378 A132 -0.00421 A133 -0.00886 A134 -0.00333 A135 0.02684 A136 -0.09139 A137 0.00453 A138 0.07732 A139 -0.05874 A140 0.04133 A141 0.01812 A142 0.01082 A143 0.04494 A144 -0.00210 A145 -0.06649 A146 0.00569 A147 0.00843 A148 0.09246 A149 -0.00024 A150 -0.01240 A151 -0.02110 A152 -0.06111 A153 0.00307 A154 -0.07504 A155 -0.03205 A156 0.01277 A157 0.01471 A158 0.04189 A159 -0.01141 A160 -0.02868 A161 0.00034 A162 0.23908 A163 -0.03034 A164 -0.05300 A165 -0.04705 D1 -0.05833 D2 -0.14512 D3 -0.05655 D4 -0.02087 D5 -0.10766 D6 -0.01909 D7 0.01133 D8 -0.07546 D9 0.01312 D10 0.01798 D11 0.03938 D12 -0.03327 D13 -0.01319 D14 0.02487 D15 0.02610 D16 -0.09161 D17 -0.05356 D18 -0.05233 D19 -0.04086 D20 -0.00280 D21 -0.00158 D22 0.01526 D23 0.08313 D24 0.01853 D25 0.05820 D26 0.09620 D27 0.06795 D28 -0.02321 D29 0.01478 D30 -0.01346 D31 -0.00254 D32 0.03546 D33 0.00721 D34 -0.09552 D35 -0.11068 D36 -0.05024 D37 0.05175 D38 0.03551 D39 0.04362 D40 0.01216 D41 -0.00408 D42 0.00404 D43 0.01337 D44 -0.00287 D45 0.00525 D46 -0.02134 D47 0.00770 D48 -0.00863 D49 0.00080 D50 0.08702 D51 -0.00977 D52 0.19290 D53 0.11022 D54 0.12387 D55 -0.02026 D56 -0.01284 D57 -0.04123 D58 0.08652 D59 0.04059 D60 0.05364 D61 0.01684 D62 -0.02909 D63 -0.01604 D64 0.02590 D65 -0.02004 D66 -0.00698 D67 -0.01169 D68 0.08666 D69 0.01395 D70 -0.01251 D71 0.08584 D72 0.01313 D73 -0.02640 D74 0.07195 D75 -0.00076 D76 0.00133 D77 0.01584 D78 0.02360 D79 -0.05168 D80 -0.00808 D81 0.05237 D82 0.00472 D83 -0.02614 D84 -0.00245 D85 -0.00589 D86 -0.09662 D87 -0.02930 D88 0.00116 D89 -0.00181 D90 -0.00603 D91 0.01538 D92 0.01241 D93 0.00819 D94 0.01164 D95 0.00867 D96 0.00444 D97 0.00775 D98 -0.01705 D99 0.00100 D100 0.09397 D101 0.05146 D102 0.07697 D103 -0.04058 D104 -0.01626 D105 -0.01645 D106 0.03554 D107 0.02685 D108 0.04522 D109 -0.01785 D110 -0.02655 D111 -0.00817 D112 -0.01097 D113 -0.01967 D114 -0.00130 D115 0.02214 D116 0.03548 D117 0.03201 D118 -0.03656 D119 -0.02321 D120 -0.02669 D121 -0.01921 D122 -0.00586 D123 -0.00934 D124 -0.00820 D125 -0.01746 D126 0.02090 D127 -0.03092 D128 -0.04018 D129 -0.00182 D130 -0.03272 D131 -0.04198 D132 -0.00362 D133 -0.01839 D134 -0.00496 D135 -0.01060 D136 -0.00971 D137 0.00373 D138 -0.00191 D139 -0.00733 D140 0.00611 D141 0.00047 D142 0.00499 D143 -0.00622 D144 -0.00189 D145 0.02208 D146 0.00998 D147 0.02149 D148 -0.00211 D149 -0.01421 D150 -0.00270 D151 0.01155 D152 -0.00055 D153 0.01096 D154 0.03501 D155 0.04991 D156 0.04080 D157 -0.02893 D158 -0.01402 D159 -0.02314 D160 -0.00480 D161 0.01010 D162 0.00099 D163 0.00107 D164 -0.01724 D165 0.00738 D166 0.00479 D167 0.04744 D168 0.00254 D169 0.00184 D170 0.04448 D171 -0.00042 D172 -0.00566 D173 0.03699 D174 -0.00791 D175 0.01333 D176 -0.00437 D177 -0.00127 D178 0.01017 D179 -0.00702 D180 -0.00159 D181 -0.07486 D182 -0.02929 D183 -0.07617 D184 0.02547 D185 -0.04393 D186 0.00409 D187 -0.02967 D188 -0.01493 D189 -0.00263 D190 -0.00038 D191 0.01435 D192 0.02666 D193 -0.03283 D194 -0.01809 D195 -0.00579 D196 0.02077 D197 -0.03310 D198 -0.03238 D199 0.06076 D200 0.00688 D201 0.00761 D202 0.02995 D203 -0.02393 D204 -0.02320 D205 0.01154 D206 0.00038 D207 0.01610 D208 0.01426 D209 0.06026 D210 0.02561 D211 -0.02063 D212 0.02536 D213 -0.00928 D214 -0.01087 D215 0.03513 D216 0.00048 D217 0.04086 D218 0.01006 D219 0.01368 D220 0.02466 D221 -0.00614 D222 -0.00252 D223 0.02590 D224 -0.00490 D225 -0.00127 D226 0.00966 D227 0.02891 D228 0.00321 D229 0.01465 D230 0.03390 D231 0.00821 D232 0.00710 D233 0.02634 D234 0.00065 D235 -0.01250 D236 -0.03509 D237 0.00108 D238 -0.02963 D239 0.01080 D240 -0.00750 D241 0.03518 D242 -0.00911 D243 0.00424 D244 0.00786 D245 -0.01698 D246 -0.00109 D247 -0.03351 D248 -0.05835 D249 -0.04246 D250 0.02232 D251 -0.00252 D252 0.01338 D253 0.08425 D254 0.05842 D255 0.06399 D256 0.02726 D257 0.02898 D258 0.05489 D259 -0.01203 D260 0.03342 D261 -0.01709 D262 -0.01284 D263 -0.01569 D264 -0.02019 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.36941 -0.22012 0.08199 -0.07132 -0.15996 Cosine: 0.921 > 0.670 Length: 1.117 GDIIS step was calculated using 5 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01837486 RMS(Int)= 0.00043670 Iteration 2 RMS(Cart)= 0.00051916 RMS(Int)= 0.00001734 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001734 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92830 0.00099 -0.00012 0.00024 0.00012 2.92842 R2 2.70557 0.00019 0.00061 0.00169 0.00230 2.70787 R3 2.90006 0.00025 -0.00196 0.00070 -0.00127 2.89879 R4 2.08155 -0.00002 -0.00020 -0.00050 -0.00070 2.08085 R5 2.72185 0.00054 -0.00064 0.00111 0.00048 2.72233 R6 2.89766 0.00104 0.00005 0.00071 0.00076 2.89843 R7 2.06424 0.00045 -0.00006 0.00017 0.00011 2.06435 R8 2.63065 -0.00003 0.00116 0.00066 0.00182 2.63247 R9 2.89336 -0.00093 0.00061 -0.00331 -0.00270 2.89066 R10 2.70601 -0.00029 0.00002 -0.00035 -0.00033 2.70568 R11 2.07138 0.00026 0.00053 -0.00020 0.00033 2.07171 R12 2.65293 0.00039 -0.00015 -0.00119 -0.00132 2.65161 R13 2.67663 0.00022 -0.00016 0.00045 0.00029 2.67692 R14 2.07275 0.00012 -0.00009 0.00007 -0.00003 2.07273 R15 2.07405 0.00010 -0.00001 0.00001 -0.00000 2.07404 R16 2.69787 0.00050 -0.00042 0.00063 0.00021 2.69807 R17 2.94595 0.00035 -0.00089 0.00094 0.00005 2.94600 R18 2.08438 -0.00027 0.00019 -0.00052 -0.00033 2.08405 R19 2.88058 -0.00090 -0.00148 0.00075 -0.00074 2.87984 R20 2.69423 -0.00018 0.00195 -0.00164 0.00030 2.69454 R21 2.06838 0.00030 -0.00056 0.00053 -0.00004 2.06834 R22 1.83943 -0.00010 0.00001 -0.00187 -0.00186 1.83758 R23 2.69138 -0.00055 0.00075 0.00040 0.00115 2.69253 R24 2.06247 0.00000 0.00005 -0.00004 0.00001 2.06249 R25 2.64842 0.00102 -0.00134 -0.00064 -0.00198 2.64644 R26 2.69966 0.00056 0.00098 0.00026 0.00124 2.70090 R27 2.88702 0.00016 0.00005 -0.00012 -0.00006 2.88696 R28 2.68946 -0.00051 -0.00014 -0.00073 -0.00088 2.68858 R29 2.07188 0.00043 0.00018 0.00028 0.00046 2.07234 R30 1.83984 0.00006 0.00000 0.00032 0.00033 1.84017 R31 2.71623 -0.00073 0.00017 -0.00120 -0.00102 2.71521 R32 2.67440 0.00005 0.00084 0.00143 0.00227 2.67667 R33 2.90270 0.00015 0.00028 -0.00002 0.00026 2.90296 R34 2.07167 -0.00015 0.00014 0.00006 0.00020 2.07187 R35 2.91308 -0.00022 -0.00009 0.00010 0.00001 2.91309 R36 2.88303 -0.00018 0.00000 -0.00016 -0.00016 2.88287 R37 2.07103 0.00023 -0.00007 -0.00001 -0.00008 2.07096 R38 2.88099 -0.00002 -0.00018 -0.00091 -0.00108 2.87991 R39 2.68190 0.00013 -0.00010 0.00006 -0.00004 2.68186 R40 2.08168 -0.00016 0.00010 0.00001 0.00011 2.08179 R41 1.83618 -0.00009 -0.00010 0.00001 -0.00008 1.83610 R42 2.91382 -0.00043 -0.00043 -0.00042 -0.00084 2.91298 R43 2.90546 0.00030 -0.00036 -0.00070 -0.00106 2.90440 R44 2.07134 0.00004 -0.00017 -0.00012 -0.00029 2.07105 R45 2.72445 0.00001 0.00056 0.00021 0.00077 2.72522 R46 2.88629 0.00029 -0.00029 0.00033 0.00004 2.88633 R47 2.66965 -0.00004 -0.00008 -0.00049 -0.00057 2.66907 R48 2.08833 -0.00021 -0.00028 -0.00029 -0.00056 2.08776 R49 2.70445 -0.00009 0.00028 -0.00003 0.00025 2.70470 R50 2.08115 -0.00008 -0.00003 0.00008 0.00004 2.08119 R51 2.69085 -0.00052 -0.00105 -0.00058 -0.00163 2.68922 R52 2.07727 0.00025 0.00019 0.00026 0.00045 2.07772 R53 2.08410 -0.00024 0.00007 0.00010 0.00016 2.08426 R54 1.83803 -0.00005 -0.00001 -0.00004 -0.00004 1.83799 R55 2.71902 -0.00015 0.00077 0.00040 0.00118 2.72020 R56 2.87827 -0.00082 -0.00067 -0.00042 -0.00109 2.87718 R57 2.07770 0.00005 0.00000 0.00010 0.00011 2.07781 R58 2.91002 0.00048 -0.00071 0.00012 -0.00060 2.90942 R59 2.69152 0.00021 0.00083 0.00006 0.00089 2.69241 R60 2.07022 0.00007 0.00025 0.00004 0.00029 2.07051 R61 2.92767 -0.00029 -0.00079 -0.00090 -0.00169 2.92599 R62 2.86285 0.00002 -0.00016 0.00041 0.00025 2.86310 R63 2.06944 -0.00030 0.00065 -0.00067 -0.00002 2.06942 R64 2.89269 -0.00013 0.00067 -0.00240 -0.00172 2.89097 R65 2.71149 0.00052 0.00049 0.00042 0.00091 2.71241 R66 2.06567 -0.00018 -0.00016 -0.00013 -0.00029 2.06538 R67 1.83902 -0.00004 -0.00024 0.00003 -0.00020 1.83882 R68 1.82959 -0.00010 -0.00005 -0.00009 -0.00014 1.82945 R69 1.83034 -0.00007 0.00058 -0.00032 0.00026 1.83060 R70 2.64464 0.00039 0.00021 0.00121 0.00143 2.64608 R71 2.67457 -0.00086 0.00081 0.00002 0.00083 2.67540 R72 2.08202 0.00007 -0.00030 -0.00023 -0.00053 2.08150 R73 2.07690 -0.00000 0.00017 0.00010 0.00027 2.07717 R74 2.89516 0.00065 0.00007 0.00071 0.00077 2.89593 R75 2.67472 -0.00223 -0.00003 -0.00132 -0.00135 2.67337 R76 2.07708 -0.00054 -0.00000 -0.00010 -0.00010 2.07698 R77 1.83683 -0.00022 -0.00025 -0.00029 -0.00054 1.83630 R78 2.67235 -0.00047 0.00001 0.00006 0.00007 2.67242 R79 2.08648 0.00023 -0.00046 0.00066 0.00020 2.08668 R80 2.71055 -0.00099 0.00113 0.00007 0.00120 2.71176 R81 2.07822 0.00014 -0.00013 0.00004 -0.00009 2.07813 R82 2.07202 0.00013 -0.00013 0.00014 0.00001 2.07203 R83 1.83832 -0.00063 -0.00001 -0.00019 -0.00020 1.83812 R84 2.69101 -0.00032 -0.00019 -0.00134 -0.00153 2.68948 R85 2.07276 -0.00016 0.00009 0.00008 0.00017 2.07293 R86 1.85288 -0.00030 0.00011 0.00020 0.00031 1.85319 R87 1.83500 0.00125 -0.00048 0.00007 -0.00041 1.83458 R88 1.84734 -0.00017 0.00040 -0.00032 0.00008 1.84742 R89 1.83127 -0.00026 0.00000 -0.00019 -0.00019 1.83108 R90 1.83368 -0.00007 0.00001 0.00023 0.00024 1.83392 A1 1.81884 0.00212 0.00028 0.00220 0.00251 1.82136 A2 1.97965 -0.00005 -0.00103 -0.00114 -0.00227 1.97738 A3 1.92235 0.00012 0.00021 0.00205 0.00227 1.92462 A4 1.94254 -0.00178 0.00089 -0.00285 -0.00192 1.94061 A5 1.91448 0.00019 -0.00042 0.00063 0.00018 1.91466 A6 1.88539 -0.00053 0.00009 -0.00073 -0.00062 1.88477 A7 1.99014 -0.00081 0.00077 -0.00131 -0.00061 1.98953 A8 1.98065 0.00128 0.00079 0.00275 0.00354 1.98419 A9 1.89237 -0.00015 -0.00002 0.00026 0.00025 1.89262 A10 1.77872 -0.00150 -0.00061 -0.00454 -0.00512 1.77361 A11 1.90899 0.00051 -0.00051 0.00127 0.00078 1.90976 A12 1.90972 0.00068 -0.00050 0.00152 0.00100 1.91072 A13 2.07144 -0.00350 -0.00166 0.00214 0.00047 2.07192 A14 1.98669 -0.00003 0.00372 -0.00247 0.00114 1.98783 A15 1.89265 -0.00038 -0.00397 0.00010 -0.00380 1.88885 A16 1.86972 0.00024 0.00078 -0.00073 0.00010 1.86982 A17 1.90447 -0.00039 -0.00337 0.00290 -0.00043 1.90404 A18 1.89420 0.00042 -0.00225 0.00077 -0.00148 1.89272 A19 1.91530 0.00016 0.00543 -0.00064 0.00474 1.92004 A20 2.05005 0.00082 -0.00021 0.00175 0.00144 2.05150 A21 1.98367 0.00475 0.00167 0.00808 0.00975 1.99342 A22 1.87847 -0.00065 -0.00027 -0.00076 -0.00106 1.87741 A23 1.90468 -0.00200 -0.00059 -0.00408 -0.00466 1.90002 A24 1.93102 -0.00135 -0.00124 0.00149 0.00022 1.93123 A25 1.88235 -0.00135 0.00009 -0.00430 -0.00420 1.87815 A26 1.88115 0.00041 0.00031 -0.00089 -0.00059 1.88056 A27 1.81365 0.00153 0.00084 -0.00087 -0.00001 1.81365 A28 1.97784 -0.00092 0.00020 0.00023 0.00044 1.97829 A29 1.92535 -0.00025 -0.00033 0.00033 -0.00001 1.92534 A30 1.93993 -0.00046 -0.00118 -0.00201 -0.00324 1.93670 A31 1.91900 0.00010 -0.00001 0.00080 0.00081 1.91980 A32 1.88755 0.00003 0.00046 0.00144 0.00191 1.88945 A33 1.92921 0.00056 0.00157 -0.00451 -0.00307 1.92614 A34 1.91689 -0.00033 -0.00475 0.00358 -0.00114 1.91575 A35 1.91160 -0.00047 -0.00044 -0.00015 -0.00058 1.91102 A36 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-0.00053 -0.00104 -1.22454 D145 -3.03402 -0.00054 0.00001 -0.00275 -0.00273 -3.03674 D146 1.15001 -0.00052 -0.00066 -0.00368 -0.00434 1.14568 D147 -0.94896 -0.00044 -0.00039 -0.00262 -0.00301 -0.95197 D148 -0.92822 -0.00019 0.00026 -0.00202 -0.00175 -0.92996 D149 -3.02737 -0.00016 -0.00041 -0.00296 -0.00336 -3.03073 D150 1.15685 -0.00009 -0.00014 -0.00189 -0.00203 1.15481 D151 1.19542 -0.00016 -0.00022 -0.00185 -0.00207 1.19335 D152 -0.90374 -0.00014 -0.00090 -0.00278 -0.00368 -0.90742 D153 -3.00271 -0.00006 -0.00063 -0.00172 -0.00235 -3.00506 D154 2.94949 -0.00058 0.00446 0.00598 0.01042 2.95991 D155 -1.14249 -0.00039 0.00390 0.00718 0.01108 -1.13141 D156 0.87049 -0.00054 0.00524 0.00593 0.01117 0.88166 D157 0.89475 0.00029 0.00341 0.00671 0.01011 0.90486 D158 3.08595 0.00049 0.00285 0.00791 0.01077 3.09672 D159 -1.18426 0.00034 0.00419 0.00666 0.01086 -1.17340 D160 -1.20971 -0.00017 0.00352 0.00471 0.00822 -1.20149 D161 0.98150 0.00003 0.00296 0.00591 0.00888 0.99038 D162 2.99448 -0.00012 0.00430 0.00465 0.00896 3.00344 D163 1.01004 -0.00017 -0.00262 -0.00720 -0.00984 1.00020 D164 3.11792 -0.00111 -0.00374 -0.01011 -0.01386 3.10406 D165 -1.09887 -0.00039 -0.00340 -0.00707 -0.01048 -1.10934 D166 -1.03808 -0.00045 -0.00212 -0.00524 -0.00735 -1.04542 D167 3.04291 -0.00060 -0.00273 -0.00402 -0.00674 3.03616 D168 1.04418 -0.00025 -0.00354 -0.00517 -0.00871 1.03548 D169 3.12107 -0.00031 -0.00133 -0.00586 -0.00718 3.11389 D170 0.91886 -0.00046 -0.00194 -0.00464 -0.00657 0.91229 D171 -1.07986 -0.00011 -0.00275 -0.00579 -0.00854 -1.08840 D172 0.98594 -0.00017 -0.00161 -0.00567 -0.00728 0.97866 D173 -1.21626 -0.00031 -0.00222 -0.00445 -0.00667 -1.22294 D174 3.06820 0.00003 -0.00303 -0.00560 -0.00864 3.05956 D175 -2.76651 -0.00019 0.00048 0.00445 0.00493 -2.76157 D176 -0.66180 0.00018 -0.00063 0.00445 0.00381 -0.65799 D177 1.45660 -0.00001 -0.00027 0.00497 0.00470 1.46130 D178 -1.55472 -0.00012 -0.00569 -0.00549 -0.01118 -1.56590 D179 2.67940 -0.00004 -0.00561 -0.00502 -0.01063 2.66878 D180 0.61284 0.00005 -0.00614 -0.00494 -0.01108 0.60176 D181 -2.94631 0.00054 0.00676 0.01036 0.01712 -2.92920 D182 -0.84586 0.00034 0.00650 0.01181 0.01831 -0.82754 D183 1.25358 0.00088 0.00672 0.01142 0.01814 1.27172 D184 1.00863 -0.00011 -0.00201 -0.00521 -0.00723 1.00140 D185 -3.09928 -0.00049 -0.00219 -0.00677 -0.00895 -3.10823 D186 -1.06363 -0.00031 -0.00162 -0.00532 -0.00694 -1.07057 D187 0.92635 0.00005 0.00099 0.00217 0.00315 0.92951 D188 3.03898 0.00011 0.00198 0.00334 0.00532 3.04430 D189 -1.21723 0.00007 0.00238 0.00273 0.00511 -1.21213 D190 -1.20564 -0.00005 0.00082 0.00164 0.00246 -1.20317 D191 0.90699 0.00001 0.00181 0.00282 0.00463 0.91162 D192 2.93396 -0.00003 0.00221 0.00220 0.00441 2.93838 D193 3.02655 -0.00008 0.00053 0.00069 0.00122 3.02777 D194 -1.14401 -0.00002 0.00152 0.00187 0.00339 -1.14062 D195 0.88297 -0.00005 0.00192 0.00125 0.00317 0.88614 D196 -0.87265 -0.00023 -0.00487 -0.00741 -0.01226 -0.88491 D197 -3.06041 0.00033 -0.00596 -0.00762 -0.01357 -3.07398 D198 1.16568 0.00045 -0.00513 -0.00518 -0.01031 1.15537 D199 -3.07447 -0.00048 -0.00284 -0.00695 -0.00977 -3.08424 D200 1.02096 0.00008 -0.00393 -0.00717 -0.01108 1.00988 D201 -1.03614 0.00020 -0.00310 -0.00473 -0.00782 -1.04396 D202 1.19975 -0.00034 -0.00496 -0.00754 -0.01250 1.18725 D203 -0.98800 0.00022 -0.00605 -0.00776 -0.01381 -1.00181 D204 -3.04510 0.00034 -0.00522 -0.00532 -0.01055 -3.05565 D205 -1.19617 -0.00042 -0.03201 -0.05578 -0.08777 -1.28394 D206 0.99213 -0.00037 -0.03370 -0.05872 -0.09244 0.89969 D207 3.04127 -0.00036 -0.03289 -0.05631 -0.08919 2.95208 D208 -0.93267 -0.00004 0.00058 0.00286 0.00344 -0.92923 D209 -3.12671 -0.00045 -0.00048 0.00522 0.00474 -3.12197 D210 1.11100 -0.00011 0.00049 0.00313 0.00362 1.11462 D211 -2.99540 0.00013 0.00145 0.00204 0.00349 -2.99190 D212 1.09375 -0.00029 0.00039 0.00440 0.00480 1.09854 D213 -0.95173 0.00006 0.00137 0.00231 0.00368 -0.94805 D214 1.18502 0.00003 0.00132 0.00317 0.00448 1.18950 D215 -1.00902 -0.00038 0.00025 0.00554 0.00579 -1.00324 D216 -3.05450 -0.00004 0.00123 0.00344 0.00467 -3.04984 D217 1.19967 -0.00014 -0.00299 0.01509 0.01210 1.21177 D218 -0.91221 0.00007 -0.00326 0.01465 0.01139 -0.90081 D219 -2.98560 0.00018 -0.00362 0.01502 0.01140 -2.97420 D220 -2.97742 -0.00017 -0.00381 0.01677 0.01296 -2.96445 D221 1.19389 0.00004 -0.00407 0.01634 0.01226 1.20615 D222 -0.87950 0.00015 -0.00444 0.01670 0.01226 -0.86724 D223 -0.87550 -0.00037 -0.00349 0.01369 0.01020 -0.86530 D224 -2.98737 -0.00017 -0.00376 0.01325 0.00949 -2.97789 D225 1.22242 -0.00005 -0.00412 0.01362 0.00950 1.23191 D226 0.97998 -0.00006 0.00273 0.00243 0.00515 0.98513 D227 -3.11768 -0.00018 0.00367 -0.00084 0.00283 -3.11485 D228 -1.05833 0.00004 0.00274 0.00218 0.00492 -1.05341 D229 -3.12571 -0.00009 0.00249 0.00289 0.00537 -3.12034 D230 -0.94019 -0.00022 0.00343 -0.00037 0.00305 -0.93714 D231 1.11917 0.00001 0.00250 0.00264 0.00514 1.12431 D232 -1.09393 -0.00010 0.00349 0.00120 0.00468 -1.08925 D233 1.09159 -0.00023 0.00443 -0.00207 0.00236 1.09396 D234 -3.13224 -0.00000 0.00350 0.00095 0.00445 -3.12778 D235 1.36167 0.00022 0.01202 0.00904 0.02106 1.38272 D236 -0.80602 0.00061 0.01174 0.00993 0.02168 -0.78434 D237 -2.88302 0.00020 0.01211 0.01140 0.02351 -2.85950 D238 -1.00844 0.00008 0.00041 0.00354 0.00397 -1.00447 D239 1.08232 0.00002 0.00073 0.00577 0.00650 1.08882 D240 -3.10050 0.00005 0.00095 0.00456 0.00552 -3.09498 D241 3.09076 -0.00011 -0.00951 -0.00433 -0.01384 3.07691 D242 1.02344 0.00014 -0.01125 -0.00638 -0.01763 1.00581 D243 -1.08064 -0.00015 -0.01142 -0.00575 -0.01717 -1.09781 D244 0.91240 0.00020 0.00301 0.00430 0.00730 0.91970 D245 -1.25200 0.00028 0.00296 0.00297 0.00593 -1.24608 D246 2.95204 0.00003 0.00253 0.00272 0.00525 2.95729 D247 3.11207 0.00058 0.00304 0.00512 0.00816 3.12024 D248 0.94767 0.00066 0.00299 0.00379 0.00679 0.95446 D249 -1.13147 0.00042 0.00257 0.00355 0.00611 -1.12536 D250 -1.14587 -0.00007 0.00279 0.00231 0.00510 -1.14077 D251 2.97291 0.00001 0.00274 0.00098 0.00372 2.97663 D252 0.89377 -0.00024 0.00231 0.00073 0.00305 0.89682 D253 1.39198 -0.00066 -0.00299 -0.00449 -0.00751 1.38448 D254 -0.78855 -0.00033 -0.00266 -0.00423 -0.00687 -0.79542 D255 -2.81446 -0.00046 -0.00290 -0.00435 -0.00725 -2.82170 D256 1.72133 -0.00002 -0.00610 0.02816 0.02205 1.74339 D257 -0.42956 -0.00019 -0.00651 0.03065 0.02413 -0.40542 D258 -2.50494 -0.00039 -0.00629 0.02893 0.02264 -2.48230 D259 -2.97307 -0.00001 -0.00566 -0.00318 -0.00884 -2.98192 D260 -0.87662 -0.00014 -0.00504 -0.00191 -0.00695 -0.88356 D261 1.23456 -0.00008 -0.00554 -0.00298 -0.00852 1.22604 D262 1.12658 -0.00009 -0.00691 -0.02114 -0.02803 1.09855 D263 -3.00205 -0.00007 -0.00739 -0.01935 -0.02676 -3.02880 D264 -0.92269 0.00012 -0.00712 -0.01922 -0.02635 -0.94904 Item Value Threshold Converged? Maximum Force 0.004753 0.002500 NO RMS Force 0.000623 0.001667 YES Maximum Displacement 0.166784 0.010000 NO RMS Displacement 0.018483 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065407 0.873809 -1.583859 2 6 0 0.743151 -0.445637 -1.501860 3 8 0 -0.893924 0.856025 -0.414855 4 6 0 0.819401 2.126432 -1.617335 5 8 0 1.982158 -0.419969 -2.236375 6 6 0 0.031003 -1.645305 -2.139139 7 6 0 -1.976335 1.730403 -0.348368 8 6 0 2.094417 1.962407 -2.446384 9 8 0 0.047152 3.205873 -2.154406 10 6 0 2.825223 0.685791 -2.048153 11 8 0 -1.199389 -1.984284 -1.524417 12 8 0 -2.991314 0.970976 0.308583 13 6 0 -1.664560 3.041009 0.436138 14 8 0 2.908630 3.125448 -2.313929 15 8 0 3.230382 0.882679 -0.696410 16 6 0 -1.280221 -3.193010 -0.821803 17 6 0 -4.270510 1.594173 0.442936 18 6 0 -2.874819 3.462937 1.267495 19 8 0 -0.525201 2.862929 1.269399 20 6 0 4.008787 -0.153904 -0.076691 21 8 0 -1.083251 -3.049585 0.573514 22 6 0 -2.672261 -3.792126 -1.073064 23 6 0 -4.167717 3.129661 0.532736 24 6 0 -5.237613 1.117570 -0.636353 25 8 0 -2.761748 4.851513 1.537949 26 6 0 3.778907 -0.011991 1.440934 27 6 0 5.498971 -0.006692 -0.422912 28 6 0 -2.030187 -2.194807 1.246116 29 6 0 -3.716318 -2.849398 -0.478000 30 8 0 -2.879609 -3.990089 -2.456076 31 8 0 -5.242584 3.678837 1.301879 32 8 0 -5.552975 -0.241313 -0.355066 33 8 0 4.629965 -0.922302 2.161422 34 6 0 2.349599 -0.296985 1.881373 35 6 0 6.355423 -0.950616 0.440724 36 8 0 5.753727 -0.191031 -1.812540 37 6 0 -3.479083 -2.694202 1.025337 38 6 0 -1.674006 -2.224478 2.718440 39 8 0 -5.045219 -3.283967 -0.802628 40 6 0 6.003410 -0.789260 1.923454 41 8 0 1.945039 -1.563969 1.396133 42 8 0 7.742463 -0.785433 0.216731 43 8 0 -4.432096 -1.859227 1.653432 44 8 0 -0.428023 -1.540727 2.916525 45 8 0 6.520096 0.478681 2.311902 46 1 0 -0.696562 0.879059 -2.486145 47 1 0 0.948467 -0.660291 -0.450613 48 1 0 1.104784 2.347999 -0.582277 49 1 0 0.724262 -2.494823 -2.111432 50 1 0 -0.175965 -1.416584 -3.192438 51 1 0 -2.308817 2.005946 -1.363146 52 1 0 1.834036 1.894561 -3.507314 53 1 0 0.664909 3.954893 -2.208392 54 1 0 3.698555 0.497036 -2.674941 55 1 0 -1.468828 3.823204 -0.307145 56 1 0 3.358742 3.024880 -1.456304 57 1 0 -0.494252 -3.884085 -1.148501 58 1 0 -4.658313 1.251953 1.409112 59 1 0 -2.859721 2.881764 2.203238 60 1 0 -0.410484 3.708434 1.734165 61 1 0 3.635884 -1.132458 -0.399930 62 1 0 -2.709415 -4.755538 -0.533589 63 1 0 -4.148127 3.595964 -0.464802 64 1 0 -4.774897 1.225466 -1.627874 65 1 0 -6.149482 1.737581 -0.612549 66 1 0 -3.604446 5.106146 1.951488 67 1 0 4.024519 1.020400 1.728701 68 1 0 5.797161 1.027171 -0.216295 69 1 0 -1.942558 -1.169615 0.871255 70 1 0 -3.616676 -1.873032 -0.958962 71 1 0 -3.846230 -4.021971 -2.563193 72 1 0 -5.984377 3.873522 0.711065 73 1 0 -6.008593 -0.655224 -1.103059 74 1 0 2.333029 -0.263962 2.982233 75 1 0 1.699223 0.509812 1.514890 76 1 0 6.118244 -1.988825 0.168947 77 1 0 5.669583 -1.139119 -2.008248 78 1 0 -3.568728 -3.689538 1.494994 79 1 0 -1.598530 -3.269648 3.052001 80 1 0 -2.475184 -1.725368 3.276337 81 1 0 -5.271338 -4.010173 -0.196311 82 1 0 6.473204 -1.586220 2.512897 83 1 0 1.046515 -1.732850 1.750868 84 1 0 8.008972 0.002332 0.717622 85 1 0 -4.812986 -1.267817 0.974548 86 1 0 -0.146986 -1.695519 3.830830 87 1 0 6.401629 0.561328 3.271558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1008711 0.0475332 0.0408471 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6953.8850105450 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33411079 A.U. after 11 cycles Convg = 0.1782D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008687711 RMS 0.000861194 Step number 74 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.73D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -120.56474 0.00212 0.00233 0.00277 0.00317 Eigenvalues --- 0.00346 0.00411 0.00468 0.00496 0.00547 Eigenvalues --- 0.00643 0.00697 0.00738 0.00780 0.00862 Eigenvalues --- 0.00955 0.01014 0.01076 0.01149 0.01168 Eigenvalues --- 0.01240 0.01314 0.01329 0.01334 0.01372 Eigenvalues --- 0.01398 0.01457 0.01543 0.01668 0.01789 Eigenvalues --- 0.01984 0.02329 0.02534 0.02674 0.02838 Eigenvalues --- 0.02946 0.03034 0.03085 0.03179 0.03329 Eigenvalues --- 0.03434 0.03679 0.04127 0.04234 0.04286 Eigenvalues --- 0.04372 0.04463 0.04529 0.04585 0.04619 Eigenvalues --- 0.04649 0.04687 0.04787 0.04847 0.04869 Eigenvalues --- 0.04902 0.04966 0.05010 0.05043 0.05108 Eigenvalues --- 0.05210 0.05256 0.05280 0.05348 0.05420 Eigenvalues --- 0.05561 0.05618 0.05679 0.05793 0.05896 Eigenvalues --- 0.05911 0.05983 0.06008 0.06061 0.06118 Eigenvalues --- 0.06181 0.06286 0.06400 0.06491 0.06555 Eigenvalues --- 0.06650 0.06691 0.06771 0.06894 0.06948 Eigenvalues --- 0.06974 0.07072 0.07140 0.07202 0.07315 Eigenvalues --- 0.07332 0.07416 0.07600 0.07688 0.08058 Eigenvalues --- 0.08190 0.08358 0.08698 0.09000 0.09139 Eigenvalues --- 0.09438 0.09808 0.10388 0.10486 0.10801 Eigenvalues --- 0.10963 0.11129 0.11209 0.11377 0.11644 Eigenvalues --- 0.11863 0.12133 0.12680 0.13245 0.13685 Eigenvalues --- 0.13805 0.13893 0.14118 0.14858 0.14965 Eigenvalues --- 0.15602 0.15689 0.15882 0.15992 0.16020 Eigenvalues --- 0.16028 0.16077 0.16107 0.16148 0.16249 Eigenvalues --- 0.16357 0.16462 0.16556 0.16639 0.17030 Eigenvalues --- 0.17086 0.17218 0.17363 0.17723 0.17976 Eigenvalues --- 0.18227 0.18623 0.18901 0.19106 0.19462 Eigenvalues --- 0.19855 0.19891 0.20008 0.20280 0.20640 Eigenvalues --- 0.21173 0.21464 0.21828 0.22472 0.22496 Eigenvalues --- 0.23747 0.23936 0.24582 0.25486 0.25659 Eigenvalues --- 0.26119 0.26285 0.26622 0.26696 0.26935 Eigenvalues --- 0.27048 0.27108 0.27156 0.27500 0.27684 Eigenvalues --- 0.27717 0.27814 0.28195 0.28474 0.29065 Eigenvalues --- 0.29351 0.30212 0.32044 0.32328 0.33902 Eigenvalues --- 0.34055 0.34195 0.34217 0.34260 0.34278 Eigenvalues --- 0.34293 0.34317 0.34324 0.34338 0.34369 Eigenvalues --- 0.34398 0.34413 0.34427 0.34474 0.34498 Eigenvalues --- 0.34531 0.34543 0.34583 0.34603 0.34624 Eigenvalues --- 0.34641 0.34694 0.34767 0.34799 0.34908 Eigenvalues --- 0.34918 0.35324 0.36345 0.36629 0.37657 Eigenvalues --- 0.37762 0.38016 0.38063 0.38513 0.38786 Eigenvalues --- 0.39060 0.39168 0.39594 0.40085 0.40348 Eigenvalues --- 0.40979 0.41198 0.41280 0.41375 0.41589 Eigenvalues --- 0.41776 0.41823 0.42122 0.42199 0.42605 Eigenvalues --- 0.42778 0.43654 0.43763 0.47057 0.49447 Eigenvalues --- 0.50265 0.51037 0.51132 0.51180 0.51245 Eigenvalues --- 0.51346 0.51366 0.51414 0.51463 0.51579 Eigenvalues --- 0.51604 0.51814 0.51984 0.53701 0.55759 Eigenvalues --- 0.69015 0.87172 2.51563 7.41943 15.06205 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 120.564744 Eigenvector: 1 R1 -0.03148 R2 0.03354 R3 -0.01299 R4 -0.01703 R5 -0.00437 R6 -0.03532 R7 -0.01386 R8 0.01513 R9 0.02602 R10 0.01142 R11 -0.01809 R12 -0.06533 R13 0.01653 R14 -0.00638 R15 -0.00368 R16 -0.03607 R17 -0.00763 R18 0.01535 R19 0.06668 R20 0.03034 R21 -0.00982 R22 -0.00339 R23 -0.03187 R24 0.02067 R25 -0.10151 R26 -0.03505 R27 -0.04057 R28 0.00975 R29 -0.01278 R30 0.00304 R31 -0.02458 R32 0.07654 R33 -0.01313 R34 0.01055 R35 0.01769 R36 0.01945 R37 -0.01754 R38 -0.04076 R39 -0.00510 R40 0.01158 R41 0.00437 R42 -0.03564 R43 -0.07413 R44 -0.00778 R45 0.03991 R46 -0.03219 R47 -0.00324 R48 0.00646 R49 0.00685 R50 0.01268 R51 -0.01698 R52 -0.00393 R53 0.02519 R54 0.00078 R55 0.01933 R56 0.01572 R57 -0.00213 R58 -0.01500 R59 0.02327 R60 -0.00700 R61 -0.02351 R62 0.02240 R63 0.01676 R64 -0.02628 R65 -0.04452 R66 0.01183 R67 -0.00505 R68 0.00290 R69 -0.01556 R70 0.01877 R71 0.06143 R72 -0.01208 R73 0.00548 R74 -0.03271 R75 0.15168 R76 0.03698 R77 0.00747 R78 0.06297 R79 -0.01713 R80 0.08046 R81 -0.01282 R82 -0.00646 R83 0.04097 R84 -0.02453 R85 0.01616 R86 0.02908 R87 -0.11070 R88 -0.00487 R89 0.00709 R90 0.01382 A1 -0.10880 A2 -0.00264 A3 0.01215 A4 0.09032 A5 -0.01334 A6 0.01957 A7 0.03985 A8 0.01953 A9 -0.01853 A10 0.03460 A11 -0.00893 A12 -0.06889 A13 0.23515 A14 0.00518 A15 0.01882 A16 -0.02058 A17 0.01649 A18 -0.02255 A19 0.00205 A20 -0.04624 A21 -0.09653 A22 -0.03328 A23 0.10336 A24 0.03992 A25 -0.00052 A26 -0.00682 A27 -0.07721 A28 0.02534 A29 0.02280 A30 0.01737 A31 -0.01174 A32 0.02004 A33 -0.02544 A34 -0.00122 A35 0.02880 A36 0.02736 A37 -0.00855 A38 -0.01986 A39 0.00405 A40 0.04320 A41 -0.16763 A42 0.00477 A43 0.12927 A44 -0.01313 A45 -0.00118 A46 0.12185 A47 0.01373 A48 -0.00469 A49 0.01317 A50 -0.00452 A51 -0.04090 A52 0.03182 A53 0.00686 A54 0.02542 A55 -0.22685 A56 -0.04398 A57 0.00677 A58 0.03500 A59 -0.00593 A60 0.00927 A61 -0.00160 A62 -0.01745 A63 0.14066 A64 -0.05316 A65 -0.14240 A66 0.05318 A67 0.02331 A68 0.00882 A69 0.00441 A70 -0.01100 A71 -0.00443 A72 -0.00466 A73 0.00665 A74 0.00356 A75 0.07128 A76 -0.07123 A77 -0.00378 A78 0.03199 A79 -0.04604 A80 0.01905 A81 0.00049 A82 -0.01981 A83 0.01518 A84 0.00013 A85 -0.00431 A86 0.00035 A87 0.00799 A88 0.02188 A89 0.01464 A90 -0.02050 A91 -0.02865 A92 0.00653 A93 0.00591 A94 0.14215 A95 -0.00736 A96 -0.06226 A97 -0.06074 A98 -0.01614 A99 0.00312 A100 -0.01872 A101 -0.01784 A102 -0.08043 A103 0.02966 A104 0.06232 A105 -0.00676 A106 0.01485 A107 -0.00286 A108 -0.05438 A109 0.01435 A110 0.04436 A111 -0.01067 A112 0.01015 A113 -0.02834 A114 0.05875 A115 -0.01498 A116 -0.03173 A117 0.01764 A118 -0.00105 A119 0.04757 A120 0.01383 A121 -0.01173 A122 -0.06790 A123 -0.01895 A124 0.03673 A125 0.00603 A126 -0.01273 A127 -0.15777 A128 -0.01400 A129 -0.01134 A130 0.04369 A131 -0.01379 A132 -0.00423 A133 -0.00890 A134 -0.00328 A135 0.02693 A136 -0.09144 A137 0.00445 A138 0.07725 A139 -0.05873 A140 0.04135 A141 0.01812 A142 0.01088 A143 0.04482 A144 -0.00210 A145 -0.06643 A146 0.00566 A147 0.00847 A148 0.09257 A149 -0.00028 A150 -0.01236 A151 -0.02126 A152 -0.06116 A153 0.00304 A154 -0.07505 A155 -0.03203 A156 0.01278 A157 0.01466 A158 0.04189 A159 -0.01145 A160 -0.02866 A161 0.00032 A162 0.23914 A163 -0.03035 A164 -0.05302 A165 -0.04708 D1 -0.05840 D2 -0.14524 D3 -0.05666 D4 -0.02085 D5 -0.10769 D6 -0.01911 D7 0.01140 D8 -0.07544 D9 0.01314 D10 0.01798 D11 0.03920 D12 -0.03334 D13 -0.01312 D14 0.02490 D15 0.02613 D16 -0.09152 D17 -0.05349 D18 -0.05226 D19 -0.04087 D20 -0.00285 D21 -0.00161 D22 0.01531 D23 0.08307 D24 0.01846 D25 0.05789 D26 0.09629 D27 0.06813 D28 -0.02349 D29 0.01492 D30 -0.01325 D31 -0.00295 D32 0.03546 D33 0.00729 D34 -0.09561 D35 -0.11072 D36 -0.05031 D37 0.05178 D38 0.03547 D39 0.04361 D40 0.01221 D41 -0.00410 D42 0.00405 D43 0.01342 D44 -0.00288 D45 0.00526 D46 -0.02139 D47 0.00764 D48 -0.00864 D49 0.00072 D50 0.08702 D51 -0.00976 D52 0.19288 D53 0.11022 D54 0.12382 D55 -0.02018 D56 -0.01280 D57 -0.04124 D58 0.08653 D59 0.04057 D60 0.05363 D61 0.01686 D62 -0.02910 D63 -0.01604 D64 0.02590 D65 -0.02006 D66 -0.00701 D67 -0.01166 D68 0.08674 D69 0.01393 D70 -0.01251 D71 0.08589 D72 0.01308 D73 -0.02639 D74 0.07201 D75 -0.00080 D76 0.00136 D77 0.01584 D78 0.02362 D79 -0.05162 D80 -0.00812 D81 0.05232 D82 0.00462 D83 -0.02613 D84 -0.00251 D85 -0.00588 D86 -0.09666 D87 -0.02939 D88 0.00111 D89 -0.00184 D90 -0.00605 D91 0.01534 D92 0.01239 D93 0.00818 D94 0.01161 D95 0.00867 D96 0.00445 D97 0.00775 D98 -0.01702 D99 0.00099 D100 0.09409 D101 0.05144 D102 0.07693 D103 -0.04055 D104 -0.01621 D105 -0.01642 D106 0.03544 D107 0.02676 D108 0.04512 D109 -0.01785 D110 -0.02652 D111 -0.00816 D112 -0.01099 D113 -0.01967 D114 -0.00131 D115 0.02212 D116 0.03548 D117 0.03200 D118 -0.03658 D119 -0.02322 D120 -0.02670 D121 -0.01921 D122 -0.00585 D123 -0.00933 D124 -0.00819 D125 -0.01751 D126 0.02086 D127 -0.03088 D128 -0.04020 D129 -0.00184 D130 -0.03263 D131 -0.04195 D132 -0.00359 D133 -0.01841 D134 -0.00495 D135 -0.01061 D136 -0.00972 D137 0.00374 D138 -0.00192 D139 -0.00735 D140 0.00611 D141 0.00046 D142 0.00499 D143 -0.00622 D144 -0.00189 D145 0.02204 D146 0.00993 D147 0.02146 D148 -0.00216 D149 -0.01427 D150 -0.00274 D151 0.01153 D152 -0.00058 D153 0.01095 D154 0.03490 D155 0.04998 D156 0.04075 D157 -0.02899 D158 -0.01392 D159 -0.02314 D160 -0.00489 D161 0.01019 D162 0.00096 D163 0.00113 D164 -0.01722 D165 0.00745 D166 0.00472 D167 0.04744 D168 0.00254 D169 0.00177 D170 0.04448 D171 -0.00042 D172 -0.00571 D173 0.03701 D174 -0.00789 D175 0.01329 D176 -0.00432 D177 -0.00127 D178 0.01020 D179 -0.00705 D180 -0.00160 D181 -0.07492 D182 -0.02920 D183 -0.07624 D184 0.02548 D185 -0.04401 D186 0.00404 D187 -0.02974 D188 -0.01495 D189 -0.00268 D190 -0.00033 D191 0.01445 D192 0.02672 D193 -0.03290 D194 -0.01811 D195 -0.00585 D196 0.02067 D197 -0.03323 D198 -0.03243 D199 0.06081 D200 0.00691 D201 0.00771 D202 0.02993 D203 -0.02397 D204 -0.02316 D205 0.01152 D206 0.00032 D207 0.01610 D208 0.01434 D209 0.06034 D210 0.02569 D211 -0.02063 D212 0.02537 D213 -0.00928 D214 -0.01084 D215 0.03516 D216 0.00051 D217 0.04097 D218 0.01009 D219 0.01376 D220 0.02465 D221 -0.00624 D222 -0.00257 D223 0.02592 D224 -0.00496 D225 -0.00129 D226 0.00971 D227 0.02900 D228 0.00325 D229 0.01465 D230 0.03394 D231 0.00819 D232 0.00714 D233 0.02643 D234 0.00068 D235 -0.01254 D236 -0.03508 D237 0.00115 D238 -0.02967 D239 0.01079 D240 -0.00754 D241 0.03520 D242 -0.00911 D243 0.00423 D244 0.00790 D245 -0.01695 D246 -0.00104 D247 -0.03353 D248 -0.05839 D249 -0.04248 D250 0.02234 D251 -0.00252 D252 0.01340 D253 0.08420 D254 0.05837 D255 0.06417 D256 0.02732 D257 0.02891 D258 0.05496 D259 -0.01206 D260 0.03338 D261 -0.01704 D262 -0.01291 D263 -0.01565 D264 -0.02022 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.94013 0.50608 -0.13245 -0.25454 -0.00530 DIIS coeff's: -0.05392 Cosine: 0.859 > 0.620 Length: 0.900 GDIIS step was calculated using 6 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01829143 RMS(Int)= 0.00018783 Iteration 2 RMS(Cart)= 0.00024387 RMS(Int)= 0.00001498 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001498 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92842 0.00181 -0.00108 -0.00011 -0.00119 2.92723 R2 2.70787 -0.00061 -0.00006 0.00088 0.00083 2.70870 R3 2.89879 0.00079 -0.00062 0.00136 0.00074 2.89953 R4 2.08085 0.00020 -0.00003 -0.00023 -0.00025 2.08060 R5 2.72233 0.00054 -0.00040 0.00033 -0.00007 2.72225 R6 2.89843 0.00087 -0.00009 0.00033 0.00024 2.89867 R7 2.06435 0.00036 -0.00005 0.00012 0.00007 2.06441 R8 2.63247 -0.00013 0.00017 -0.00021 -0.00004 2.63243 R9 2.89066 -0.00032 0.00155 -0.00141 0.00014 2.89080 R10 2.70568 -0.00019 -0.00003 -0.00010 -0.00013 2.70555 R11 2.07171 0.00009 -0.00015 -0.00027 -0.00043 2.07129 R12 2.65161 0.00077 0.00012 -0.00058 -0.00046 2.65115 R13 2.67692 0.00006 0.00002 0.00029 0.00031 2.67723 R14 2.07273 0.00011 -0.00013 0.00011 -0.00002 2.07271 R15 2.07404 0.00012 0.00009 0.00007 0.00016 2.07420 R16 2.69807 0.00048 -0.00039 0.00079 0.00039 2.69846 R17 2.94600 0.00035 -0.00038 0.00042 0.00005 2.94605 R18 2.08405 -0.00022 0.00014 -0.00029 -0.00016 2.08390 R19 2.87984 -0.00124 -0.00060 0.00171 0.00111 2.88095 R20 2.69454 -0.00010 0.00037 -0.00046 -0.00010 2.69444 R21 2.06834 0.00018 -0.00005 0.00040 0.00036 2.06870 R22 1.83758 0.00057 -0.00127 0.00050 -0.00077 1.83681 R23 2.69253 -0.00029 0.00058 -0.00027 0.00031 2.69284 R24 2.06249 -0.00013 -0.00015 0.00024 0.00009 2.06258 R25 2.64644 0.00185 -0.00150 -0.00006 -0.00156 2.64488 R26 2.70090 0.00087 0.00074 0.00008 0.00080 2.70170 R27 2.88696 0.00013 -0.00005 -0.00036 -0.00040 2.88656 R28 2.68858 -0.00024 -0.00023 -0.00008 -0.00030 2.68828 R29 2.07234 0.00024 0.00025 -0.00008 0.00017 2.07251 R30 1.84017 -0.00010 -0.00020 0.00020 -0.00001 1.84016 R31 2.71521 -0.00019 0.00026 -0.00045 -0.00019 2.71502 R32 2.67667 -0.00046 0.00137 0.00016 0.00153 2.67819 R33 2.90296 0.00026 0.00011 -0.00021 -0.00010 2.90286 R34 2.07187 -0.00016 0.00011 0.00001 0.00012 2.07199 R35 2.91309 -0.00041 -0.00004 0.00006 0.00001 2.91310 R36 2.88287 0.00034 0.00011 0.00024 0.00035 2.88322 R37 2.07096 0.00021 -0.00007 -0.00001 -0.00008 2.07088 R38 2.87991 0.00012 -0.00035 -0.00039 -0.00073 2.87918 R39 2.68186 0.00019 0.00007 0.00011 0.00019 2.68205 R40 2.08179 -0.00019 -0.00005 0.00004 -0.00001 2.08178 R41 1.83610 -0.00001 -0.00007 0.00010 0.00003 1.83613 R42 2.91298 0.00020 0.00008 -0.00003 0.00006 2.91304 R43 2.90440 0.00077 0.00009 -0.00067 -0.00058 2.90381 R44 2.07105 0.00007 -0.00021 -0.00005 -0.00026 2.07079 R45 2.72522 -0.00097 0.00040 -0.00048 -0.00009 2.72514 R46 2.88633 0.00041 -0.00027 -0.00085 -0.00112 2.88521 R47 2.66907 0.00022 -0.00019 0.00013 -0.00007 2.66901 R48 2.08776 -0.00010 -0.00034 -0.00000 -0.00034 2.08742 R49 2.70470 -0.00006 0.00022 0.00001 0.00023 2.70492 R50 2.08119 -0.00012 0.00012 -0.00006 0.00006 2.08126 R51 2.68922 -0.00023 -0.00105 0.00038 -0.00067 2.68855 R52 2.07772 0.00005 0.00019 -0.00017 0.00002 2.07774 R53 2.08426 -0.00028 0.00032 -0.00017 0.00015 2.08441 R54 1.83799 0.00000 -0.00002 0.00006 0.00004 1.83803 R55 2.72020 -0.00026 0.00057 0.00002 0.00061 2.72081 R56 2.87718 -0.00058 -0.00080 0.00019 -0.00061 2.87658 R57 2.07781 0.00005 0.00006 0.00009 0.00015 2.07796 R58 2.90942 0.00019 -0.00038 -0.00028 -0.00067 2.90875 R59 2.69241 -0.00018 0.00042 0.00004 0.00046 2.69288 R60 2.07051 0.00006 -0.00004 0.00010 0.00006 2.07056 R61 2.92599 0.00004 -0.00037 0.00090 0.00053 2.92651 R62 2.86310 -0.00021 -0.00001 -0.00026 -0.00027 2.86283 R63 2.06942 -0.00036 0.00020 -0.00024 -0.00004 2.06937 R64 2.89097 0.00072 -0.00018 -0.00074 -0.00092 2.89005 R65 2.71241 0.00053 0.00025 0.00064 0.00089 2.71329 R66 2.06538 -0.00011 -0.00031 0.00026 -0.00005 2.06533 R67 1.83882 0.00008 -0.00017 0.00013 -0.00004 1.83878 R68 1.82945 -0.00006 -0.00006 0.00001 -0.00004 1.82940 R69 1.83060 -0.00011 0.00012 -0.00033 -0.00021 1.83040 R70 2.64608 -0.00001 0.00076 -0.00004 0.00073 2.64681 R71 2.67540 -0.00123 0.00017 -0.00010 0.00007 2.67546 R72 2.08150 0.00016 -0.00025 -0.00012 -0.00037 2.08113 R73 2.07717 -0.00010 0.00020 -0.00018 0.00002 2.07719 R74 2.89593 0.00016 -0.00076 0.00032 -0.00045 2.89548 R75 2.67337 -0.00134 0.00010 0.00076 0.00086 2.67423 R76 2.07698 -0.00041 -0.00007 0.00043 0.00036 2.07734 R77 1.83630 -0.00015 -0.00020 -0.00014 -0.00034 1.83596 R78 2.67242 -0.00082 0.00023 0.00024 0.00048 2.67290 R79 2.08668 0.00031 0.00007 0.00015 0.00022 2.08690 R80 2.71176 -0.00112 0.00106 -0.00022 0.00084 2.71260 R81 2.07813 0.00014 -0.00005 -0.00009 -0.00014 2.07799 R82 2.07203 0.00011 -0.00010 0.00006 -0.00004 2.07199 R83 1.83812 -0.00060 -0.00014 -0.00013 -0.00027 1.83785 R84 2.68948 -0.00024 -0.00104 -0.00067 -0.00171 2.68777 R85 2.07293 -0.00015 0.00015 0.00017 0.00032 2.07325 R86 1.85319 -0.00049 0.00019 -0.00017 0.00001 1.85320 R87 1.83458 0.00148 -0.00028 0.00014 -0.00014 1.83445 R88 1.84742 -0.00014 0.00017 0.00007 0.00024 1.84766 R89 1.83108 -0.00011 -0.00009 0.00006 -0.00003 1.83106 R90 1.83392 -0.00012 -0.00003 0.00023 0.00020 1.83412 A1 1.82136 0.00317 -0.00039 0.00047 0.00011 1.82147 A2 1.97738 -0.00030 0.00030 0.00084 0.00109 1.97847 A3 1.92462 0.00001 0.00045 0.00021 0.00066 1.92528 A4 1.94061 -0.00178 0.00044 -0.00093 -0.00048 1.94013 A5 1.91466 -0.00056 -0.00077 0.00009 -0.00069 1.91397 A6 1.88477 -0.00050 -0.00005 -0.00065 -0.00069 1.88408 A7 1.98953 -0.00100 -0.00119 0.00123 0.00001 1.98954 A8 1.98419 0.00123 0.00129 0.00032 0.00162 1.98581 A9 1.89262 0.00059 0.00035 -0.00055 -0.00020 1.89241 A10 1.77361 -0.00113 -0.00047 -0.00154 -0.00200 1.77161 A11 1.90976 0.00002 0.00050 -0.00108 -0.00057 1.90920 A12 1.91072 0.00022 -0.00052 0.00162 0.00108 1.91180 A13 2.07192 -0.00721 -0.00110 0.00067 -0.00043 2.07149 A14 1.98783 0.00006 0.00340 -0.00244 0.00091 1.98874 A15 1.88885 -0.00025 -0.00309 0.00087 -0.00222 1.88662 A16 1.86982 0.00027 0.00120 -0.00018 0.00103 1.87085 A17 1.90404 -0.00068 0.00122 -0.00053 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-0.88582 D126 -2.97372 0.00002 0.00616 0.01055 0.01672 -2.95700 D127 -2.83690 0.00058 0.00771 0.01015 0.01785 -2.81905 D128 1.32801 0.00047 0.00653 0.01025 0.01678 1.34479 D129 -0.74370 0.00019 0.00788 0.00945 0.01731 -0.72639 D130 -0.78879 0.00036 0.00700 0.01118 0.01818 -0.77061 D131 -2.90706 0.00025 0.00582 0.01128 0.01710 -2.88996 D132 1.30441 -0.00003 0.00717 0.01047 0.01764 1.32205 D133 1.15636 0.00031 -0.00107 0.00250 0.00140 1.15776 D134 -3.03637 0.00029 -0.00124 0.00311 0.00186 -3.03451 D135 -0.96342 0.00021 -0.00136 0.00259 0.00123 -0.96220 D136 -3.02357 0.00002 -0.00068 0.00205 0.00136 -3.02221 D137 -0.93311 -0.00001 -0.00084 0.00266 0.00181 -0.93130 D138 1.13984 -0.00008 -0.00096 0.00214 0.00118 1.14101 D139 -0.89511 0.00004 -0.00072 0.00210 0.00137 -0.89374 D140 1.19535 0.00002 -0.00088 0.00270 0.00183 1.19717 D141 -3.01489 -0.00006 -0.00100 0.00219 0.00119 -3.01370 D142 3.00170 -0.00032 -0.00150 0.00183 0.00033 3.00203 D143 0.87487 0.00040 -0.00197 0.00293 0.00097 0.87584 D144 -1.22454 0.00001 -0.00178 0.00246 0.00068 -1.22385 D145 -3.03674 -0.00059 -0.00049 -0.00517 -0.00566 -3.04240 D146 1.14568 -0.00051 -0.00128 -0.00498 -0.00625 1.13943 D147 -0.95197 -0.00043 -0.00043 -0.00497 -0.00540 -0.95737 D148 -0.92996 -0.00021 0.00100 -0.00748 -0.00646 -0.93643 D149 -3.03073 -0.00013 0.00022 -0.00728 -0.00706 -3.03779 D150 1.15481 -0.00005 0.00106 -0.00727 -0.00621 1.14860 D151 1.19335 -0.00026 -0.00017 -0.00675 -0.00692 1.18643 D152 -0.90742 -0.00018 -0.00095 -0.00656 -0.00751 -0.91493 D153 -3.00506 -0.00010 -0.00011 -0.00655 -0.00667 -3.01172 D154 2.95991 -0.00058 0.00388 0.00483 0.00870 2.96861 D155 -1.13141 -0.00064 0.00366 0.00595 0.00961 -1.12180 D156 0.88166 -0.00057 0.00458 0.00599 0.01058 0.89223 D157 0.90486 0.00036 0.00389 0.00603 0.00990 0.91476 D158 3.09672 0.00029 0.00368 0.00715 0.01081 3.10753 D159 -1.17340 0.00036 0.00459 0.00719 0.01178 -1.16162 D160 -1.20149 0.00001 0.00432 0.00525 0.00956 -1.19192 D161 0.99038 -0.00006 0.00410 0.00637 0.01048 1.00086 D162 3.00344 0.00001 0.00502 0.00642 0.01145 3.01489 D163 1.00020 -0.00008 -0.00564 -0.00360 -0.00926 0.99094 D164 3.10406 -0.00050 -0.00671 -0.00449 -0.01120 3.09286 D165 -1.10934 -0.00032 -0.00648 -0.00396 -0.01044 -1.11978 D166 -1.04542 -0.00055 -0.00367 -0.00434 -0.00800 -1.05342 D167 3.03616 -0.00059 -0.00363 -0.00275 -0.00636 3.02980 D168 1.03548 -0.00017 -0.00430 -0.00429 -0.00859 1.02689 D169 3.11389 -0.00053 -0.00313 -0.00496 -0.00808 3.10581 D170 0.91229 -0.00057 -0.00309 -0.00336 -0.00645 0.90584 D171 -1.08840 -0.00015 -0.00377 -0.00490 -0.00867 -1.09707 D172 0.97866 -0.00039 -0.00334 -0.00530 -0.00864 0.97002 D173 -1.22294 -0.00043 -0.00330 -0.00370 -0.00701 -1.22994 D174 3.05956 -0.00001 -0.00398 -0.00524 -0.00923 3.05033 D175 -2.76157 -0.00032 0.00275 -0.00883 -0.00606 -2.76763 D176 -0.65799 0.00029 0.00145 -0.00921 -0.00777 -0.66576 D177 1.46130 -0.00015 0.00193 -0.00899 -0.00706 1.45425 D178 -1.56590 0.00006 -0.00144 -0.00241 -0.00385 -1.56975 D179 2.66878 -0.00019 -0.00148 -0.00273 -0.00420 2.66457 D180 0.60176 0.00009 -0.00164 -0.00211 -0.00375 0.59801 D181 -2.92920 0.00077 0.01270 0.01593 0.02864 -2.90056 D182 -0.82754 0.00059 0.01355 0.01578 0.02932 -0.79822 D183 1.27172 0.00074 0.01305 0.01543 0.02847 1.30019 D184 1.00140 -0.00017 -0.00357 0.00126 -0.00232 0.99908 D185 -3.10823 0.00021 -0.00409 0.00168 -0.00241 -3.11064 D186 -1.07057 -0.00020 -0.00357 0.00135 -0.00221 -1.07278 D187 0.92951 0.00017 -0.00141 0.00211 0.00068 0.93019 D188 3.04430 0.00015 0.00002 0.00091 0.00092 3.04522 D189 -1.21213 0.00007 0.00048 0.00113 0.00159 -1.21053 D190 -1.20317 -0.00013 -0.00200 0.00272 0.00074 -1.20244 D191 0.91162 -0.00015 -0.00056 0.00152 0.00097 0.91259 D192 2.93838 -0.00023 -0.00010 0.00174 0.00165 2.94002 D193 3.02777 0.00011 -0.00240 0.00239 -0.00002 3.02775 D194 -1.14062 0.00009 -0.00096 0.00118 0.00022 -1.14040 D195 0.88614 0.00001 -0.00051 0.00140 0.00090 0.88703 D196 -0.88491 -0.00019 -0.00665 0.00064 -0.00599 -0.89090 D197 -3.07398 0.00049 -0.00753 0.00146 -0.00606 -3.08004 D198 1.15537 0.00034 -0.00768 -0.00037 -0.00806 1.14732 D199 -3.08424 -0.00066 -0.00591 0.00031 -0.00559 -3.08983 D200 1.00988 0.00002 -0.00679 0.00112 -0.00566 1.00422 D201 -1.04396 -0.00013 -0.00695 -0.00071 -0.00765 -1.05161 D202 1.18725 -0.00036 -0.00682 -0.00027 -0.00709 1.18016 D203 -1.00181 0.00032 -0.00770 0.00054 -0.00716 -1.00898 D204 -3.05565 0.00017 -0.00785 -0.00129 -0.00916 -3.06481 D205 -1.28394 -0.00024 -0.02626 -0.03327 -0.05951 -1.34345 D206 0.89969 -0.00008 -0.02781 -0.03325 -0.06108 0.83861 D207 2.95208 -0.00025 -0.02733 -0.03316 -0.06048 2.89160 D208 -0.92923 -0.00003 0.00355 -0.00129 0.00227 -0.92696 D209 -3.12197 -0.00096 0.00398 -0.00144 0.00256 -3.11941 D210 1.11462 -0.00031 0.00376 -0.00244 0.00133 1.11595 D211 -2.99190 0.00045 0.00437 -0.00091 0.00346 -2.98844 D212 1.09854 -0.00047 0.00480 -0.00106 0.00374 1.10229 D213 -0.94805 0.00018 0.00457 -0.00206 0.00251 -0.94554 D214 1.18950 0.00024 0.00443 -0.00164 0.00280 1.19230 D215 -1.00324 -0.00069 0.00486 -0.00178 0.00308 -1.00016 D216 -3.04984 -0.00004 0.00464 -0.00278 0.00185 -3.04799 D217 1.21177 -0.00027 -0.01034 -0.00123 -0.01156 1.20021 D218 -0.90081 0.00009 -0.01091 0.00001 -0.01089 -0.91171 D219 -2.97420 0.00016 -0.01103 -0.00018 -0.01119 -2.98539 D220 -2.96445 -0.00055 -0.01023 -0.00161 -0.01185 -2.97630 D221 1.20615 -0.00019 -0.01080 -0.00037 -0.01118 1.19497 D222 -0.86724 -0.00012 -0.01092 -0.00055 -0.01148 -0.87872 D223 -0.86530 -0.00041 -0.01046 -0.00093 -0.01139 -0.87669 D224 -2.97789 -0.00005 -0.01102 0.00031 -0.01072 -2.98861 D225 1.23191 0.00003 -0.01114 0.00012 -0.01102 1.22090 D226 0.98513 0.00010 0.00153 0.00500 0.00651 0.99164 D227 -3.11485 -0.00002 0.00147 0.00575 0.00721 -3.10765 D228 -1.05341 0.00019 0.00079 0.00648 0.00726 -1.04614 D229 -3.12034 -0.00018 0.00147 0.00347 0.00493 -3.11541 D230 -0.93714 -0.00030 0.00141 0.00422 0.00562 -0.93151 D231 1.12431 -0.00009 0.00073 0.00495 0.00568 1.12999 D232 -1.08925 -0.00001 0.00145 0.00554 0.00699 -1.08226 D233 1.09396 -0.00013 0.00139 0.00629 0.00768 1.10164 D234 -3.12778 0.00008 0.00071 0.00702 0.00774 -3.12004 D235 1.38272 -0.00005 0.01413 0.01590 0.03002 1.41275 D236 -0.78434 0.00085 0.01431 0.01830 0.03263 -0.75171 D237 -2.85950 0.00001 0.01491 0.01654 0.03144 -2.82806 D238 -1.00447 0.00034 0.00065 0.00608 0.00675 -0.99772 D239 1.08882 -0.00018 -0.00020 0.00794 0.00774 1.09657 D240 -3.09498 0.00010 0.00083 0.00662 0.00746 -3.08751 D241 3.07691 -0.00013 -0.01119 0.00242 -0.00877 3.06814 D242 1.00581 0.00018 -0.01334 0.00240 -0.01094 0.99487 D243 -1.09781 0.00006 -0.01353 0.00353 -0.01000 -1.10781 D244 0.91970 -0.00010 0.00465 -0.00662 -0.00198 0.91771 D245 -1.24608 0.00012 0.00477 -0.00855 -0.00379 -1.24987 D246 2.95729 -0.00001 0.00481 -0.00704 -0.00224 2.95505 D247 3.12024 0.00033 0.00540 -0.00829 -0.00290 3.11734 D248 0.95446 0.00055 0.00552 -0.01022 -0.00470 0.94976 D249 -1.12536 0.00042 0.00556 -0.00870 -0.00315 -1.12851 D250 -1.14077 -0.00016 0.00500 -0.00616 -0.00116 -1.14194 D251 2.97663 0.00006 0.00512 -0.00809 -0.00297 2.97367 D252 0.89682 -0.00007 0.00516 -0.00658 -0.00142 0.89540 D253 1.38448 -0.00070 -0.01016 0.02437 0.01419 1.39867 D254 -0.79542 -0.00039 -0.00977 0.02452 0.01477 -0.78065 D255 -2.82170 -0.00048 -0.00939 0.02463 0.01524 -2.80646 D256 1.74339 0.00001 0.00909 0.00164 0.01072 1.75411 D257 -0.40542 -0.00040 0.00889 0.00197 0.01086 -0.39456 D258 -2.48230 -0.00052 0.00967 0.00178 0.01145 -2.47085 D259 -2.98192 0.00012 0.00114 -0.00784 -0.00670 -2.98862 D260 -0.88356 -0.00034 0.00213 -0.00899 -0.00686 -0.89042 D261 1.22604 0.00002 0.00133 -0.00868 -0.00735 1.21869 D262 1.09855 0.00008 -0.01089 -0.01040 -0.02127 1.07728 D263 -3.02880 0.00015 -0.01172 -0.00742 -0.01916 -3.04796 D264 -0.94904 0.00011 -0.01208 -0.00901 -0.02108 -0.97012 Item Value Threshold Converged? Maximum Force 0.008688 0.002500 NO RMS Force 0.000861 0.001667 YES Maximum Displacement 0.118877 0.010000 NO RMS Displacement 0.018344 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070928 0.885824 -1.575546 2 6 0 0.739286 -0.432404 -1.502685 3 8 0 -0.900354 0.858443 -0.406833 4 6 0 0.810827 2.141290 -1.599692 5 8 0 1.979068 -0.399210 -2.235514 6 6 0 0.032509 -1.629407 -2.151167 7 6 0 -1.987251 1.726997 -0.337718 8 6 0 2.089265 1.986346 -2.425350 9 8 0 0.034918 3.219442 -2.133887 10 6 0 2.820964 0.705766 -2.039431 11 8 0 -1.204687 -1.972982 -1.552488 12 8 0 -2.996867 0.963313 0.322998 13 6 0 -1.680222 3.038586 0.447067 14 8 0 2.902415 3.148041 -2.276169 15 8 0 3.229922 0.891513 -0.687081 16 6 0 -1.282256 -3.182993 -0.853369 17 6 0 -4.279764 1.580728 0.453228 18 6 0 -2.890907 3.452685 1.281349 19 8 0 -0.538560 2.865220 1.277892 20 6 0 4.016688 -0.146938 -0.081434 21 8 0 -1.071029 -3.051747 0.541883 22 6 0 -2.678040 -3.776330 -1.097135 23 6 0 -4.182504 3.116374 0.546490 24 6 0 -5.242728 1.101760 -0.628973 25 8 0 -2.783582 4.840894 1.556512 26 6 0 3.784231 -0.028928 1.437876 27 6 0 5.506236 0.019860 -0.420051 28 6 0 -2.012237 -2.208112 1.236145 29 6 0 -3.711484 -2.833755 -0.485066 30 8 0 -2.899233 -3.963315 -2.479495 31 8 0 -5.259348 3.660334 1.316798 32 8 0 -5.571477 -0.251175 -0.336375 33 8 0 4.637535 -0.947808 2.145356 34 6 0 2.355193 -0.324339 1.871155 35 6 0 6.364576 -0.939268 0.424107 36 8 0 5.765357 -0.127697 -1.813512 37 6 0 -3.463821 -2.701825 1.018316 38 6 0 -1.646298 -2.266037 2.705087 39 8 0 -5.045743 -3.255117 -0.807190 40 6 0 6.011156 -0.809176 1.909327 41 8 0 1.954853 -1.585128 1.366563 42 8 0 7.751460 -0.764896 0.203248 43 8 0 -4.412149 -1.875367 1.665056 44 8 0 -0.389921 -1.601819 2.907166 45 8 0 6.528780 0.448990 2.324099 46 1 0 -0.702119 0.897095 -2.477590 47 1 0 0.944393 -0.654094 -0.452822 48 1 0 1.092258 2.359501 -0.563079 49 1 0 0.725707 -2.478805 -2.118923 50 1 0 -0.162836 -1.395942 -3.205733 51 1 0 -2.323399 2.000473 -1.351757 52 1 0 1.832666 1.928280 -3.487976 53 1 0 0.644500 3.975471 -2.173952 54 1 0 3.693446 0.522687 -2.669165 55 1 0 -1.490287 3.823225 -0.295273 56 1 0 3.367030 3.028489 -1.428780 57 1 0 -0.501778 -3.875384 -1.190492 58 1 0 -4.668469 1.235013 1.417751 59 1 0 -2.872378 2.868534 2.215166 60 1 0 -0.431320 3.708185 1.749051 61 1 0 3.654335 -1.123953 -0.420474 62 1 0 -2.713742 -4.743369 -0.564463 63 1 0 -4.164837 3.585248 -0.449915 64 1 0 -4.772193 1.196808 -1.618140 65 1 0 -6.149920 1.729096 -0.618480 66 1 0 -3.626760 5.090287 1.972305 67 1 0 4.025971 0.999900 1.741542 68 1 0 5.797137 1.049991 -0.186055 69 1 0 -1.925484 -1.176580 0.878956 70 1 0 -3.606435 -1.851702 -0.953068 71 1 0 -3.866771 -3.997397 -2.577052 72 1 0 -6.000341 3.856909 0.725645 73 1 0 -6.002168 -0.679758 -1.090705 74 1 0 2.334083 -0.307893 2.972115 75 1 0 1.703869 0.485953 1.514150 76 1 0 6.128870 -1.972610 0.132454 77 1 0 5.742814 -1.075775 -2.024566 78 1 0 -3.551348 -3.704480 1.472837 79 1 0 -1.581469 -3.317352 3.020855 80 1 0 -2.437208 -1.766063 3.276654 81 1 0 -5.284260 -3.968290 -0.190471 82 1 0 6.481275 -1.618668 2.481498 83 1 0 1.059463 -1.764369 1.724149 84 1 0 8.021910 0.004873 0.729237 85 1 0 -4.804042 -1.280307 0.995506 86 1 0 -0.109038 -1.770721 3.819003 87 1 0 6.393041 0.517837 3.282665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1010428 0.0474547 0.0407845 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6953.0075252633 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33422614 A.U. after 11 cycles Convg = 0.2990D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005395101 RMS 0.000695731 Step number 75 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 1.84D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -121.05957 0.00207 0.00222 0.00276 0.00322 Eigenvalues --- 0.00342 0.00382 0.00466 0.00494 0.00543 Eigenvalues --- 0.00640 0.00699 0.00733 0.00787 0.00859 Eigenvalues --- 0.00965 0.01036 0.01078 0.01149 0.01171 Eigenvalues --- 0.01239 0.01313 0.01329 0.01337 0.01375 Eigenvalues --- 0.01401 0.01463 0.01546 0.01661 0.01798 Eigenvalues --- 0.01988 0.02335 0.02533 0.02677 0.02839 Eigenvalues --- 0.03002 0.03036 0.03088 0.03182 0.03326 Eigenvalues --- 0.03443 0.03675 0.04136 0.04239 0.04303 Eigenvalues --- 0.04369 0.04466 0.04527 0.04583 0.04625 Eigenvalues --- 0.04654 0.04696 0.04800 0.04848 0.04882 Eigenvalues --- 0.04910 0.04968 0.05027 0.05046 0.05111 Eigenvalues --- 0.05216 0.05258 0.05279 0.05362 0.05426 Eigenvalues --- 0.05563 0.05609 0.05681 0.05801 0.05903 Eigenvalues --- 0.05909 0.05985 0.06010 0.06063 0.06128 Eigenvalues --- 0.06219 0.06294 0.06398 0.06487 0.06553 Eigenvalues --- 0.06645 0.06691 0.06766 0.06891 0.06944 Eigenvalues --- 0.06976 0.07055 0.07137 0.07194 0.07305 Eigenvalues --- 0.07340 0.07416 0.07594 0.07693 0.08070 Eigenvalues --- 0.08192 0.08356 0.08692 0.08998 0.09138 Eigenvalues --- 0.09428 0.09807 0.10386 0.10491 0.10833 Eigenvalues --- 0.10986 0.11133 0.11229 0.11395 0.11658 Eigenvalues --- 0.11865 0.12146 0.12701 0.13249 0.13688 Eigenvalues --- 0.13813 0.13896 0.14098 0.14805 0.14978 Eigenvalues --- 0.15603 0.15757 0.15901 0.15989 0.16024 Eigenvalues --- 0.16031 0.16084 0.16110 0.16154 0.16253 Eigenvalues --- 0.16359 0.16469 0.16577 0.16636 0.17030 Eigenvalues --- 0.17087 0.17219 0.17382 0.17704 0.18076 Eigenvalues --- 0.18232 0.18587 0.18926 0.19095 0.19472 Eigenvalues --- 0.19857 0.19936 0.20022 0.20283 0.20677 Eigenvalues --- 0.21167 0.21463 0.21882 0.22485 0.22553 Eigenvalues --- 0.23813 0.23934 0.24550 0.25527 0.25692 Eigenvalues --- 0.26119 0.26282 0.26637 0.26715 0.26947 Eigenvalues --- 0.27052 0.27131 0.27173 0.27501 0.27707 Eigenvalues --- 0.27806 0.27895 0.28248 0.28474 0.29119 Eigenvalues --- 0.29456 0.30333 0.32034 0.32535 0.33900 Eigenvalues --- 0.34028 0.34194 0.34214 0.34265 0.34277 Eigenvalues --- 0.34295 0.34316 0.34325 0.34338 0.34370 Eigenvalues --- 0.34398 0.34413 0.34435 0.34473 0.34499 Eigenvalues --- 0.34534 0.34546 0.34583 0.34603 0.34625 Eigenvalues --- 0.34641 0.34696 0.34761 0.34799 0.34910 Eigenvalues --- 0.34930 0.35311 0.36382 0.36639 0.37682 Eigenvalues --- 0.37770 0.38030 0.38080 0.38576 0.38821 Eigenvalues --- 0.39058 0.39162 0.39732 0.40071 0.40676 Eigenvalues --- 0.40981 0.41219 0.41281 0.41456 0.41601 Eigenvalues --- 0.41778 0.41843 0.42124 0.42194 0.42607 Eigenvalues --- 0.42786 0.43653 0.43962 0.46946 0.49487 Eigenvalues --- 0.50196 0.51049 0.51136 0.51185 0.51243 Eigenvalues --- 0.51345 0.51377 0.51422 0.51474 0.51573 Eigenvalues --- 0.51643 0.51828 0.51953 0.53595 0.55625 Eigenvalues --- 0.69567 0.88745 2.55847 7.25816 15.39005 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 121.059569 Eigenvector: 1 R1 -0.03105 R2 0.03356 R3 -0.01283 R4 -0.01708 R5 -0.00421 R6 -0.03519 R7 -0.01377 R8 0.01519 R9 0.02588 R10 0.01139 R11 -0.01813 R12 -0.06547 R13 0.01657 R14 -0.00637 R15 -0.00365 R16 -0.03604 R17 -0.00753 R18 0.01532 R19 0.06659 R20 0.03044 R21 -0.00978 R22 -0.00338 R23 -0.03214 R24 0.02074 R25 -0.10150 R26 -0.03494 R27 -0.04072 R28 0.00967 R29 -0.01271 R30 0.00305 R31 -0.02485 R32 0.07682 R33 -0.01315 R34 0.01055 R35 0.01763 R36 0.01962 R37 -0.01754 R38 -0.04097 R39 -0.00506 R40 0.01157 R41 0.00437 R42 -0.03582 R43 -0.07428 R44 -0.00780 R45 0.03977 R46 -0.03218 R47 -0.00321 R48 0.00643 R49 0.00686 R50 0.01271 R51 -0.01723 R52 -0.00389 R53 0.02521 R54 0.00078 R55 0.01933 R56 0.01560 R57 -0.00213 R58 -0.01493 R59 0.02340 R60 -0.00702 R61 -0.02364 R62 0.02244 R63 0.01671 R64 -0.02622 R65 -0.04454 R66 0.01184 R67 -0.00507 R68 0.00288 R69 -0.01567 R70 0.01896 R71 0.06136 R72 -0.01210 R73 0.00548 R74 -0.03275 R75 0.15183 R76 0.03699 R77 0.00744 R78 0.06303 R79 -0.01711 R80 0.08054 R81 -0.01283 R82 -0.00645 R83 0.04094 R84 -0.02481 R85 0.01619 R86 0.02910 R87 -0.11073 R88 -0.00495 R89 0.00707 R90 0.01385 A1 -0.10830 A2 -0.00276 A3 0.01217 A4 0.09018 A5 -0.01346 A6 0.01953 A7 0.03973 A8 0.02013 A9 -0.01836 A10 0.03430 A11 -0.00900 A12 -0.06912 A13 0.23400 A14 0.00519 A15 0.01875 A16 -0.02053 A17 0.01646 A18 -0.02248 A19 0.00207 A20 -0.04617 A21 -0.09598 A22 -0.03336 A23 0.10318 A24 0.03949 A25 -0.00054 A26 -0.00669 A27 -0.07677 A28 0.02479 A29 0.02282 A30 0.01744 A31 -0.01195 A32 0.02023 A33 -0.02543 A34 -0.00124 A35 0.02873 A36 0.02739 A37 -0.00860 A38 -0.01980 A39 0.00408 A40 0.04322 A41 -0.16802 A42 0.00475 A43 0.12951 A44 -0.01305 A45 -0.00121 A46 0.11969 A47 0.01349 A48 -0.00460 A49 0.01307 A50 -0.00445 A51 -0.04095 A52 0.03176 A53 0.00688 A54 0.02566 A55 -0.22713 A56 -0.04346 A57 0.00680 A58 0.03478 A59 -0.00608 A60 0.00909 A61 -0.00146 A62 -0.01740 A63 0.14102 A64 -0.05327 A65 -0.14282 A66 0.05323 A67 0.02350 A68 0.00871 A69 0.00448 A70 -0.01097 A71 -0.00447 A72 -0.00456 A73 0.00662 A74 0.00355 A75 0.07102 A76 -0.07105 A77 -0.00382 A78 0.03213 A79 -0.04605 A80 0.01902 A81 0.00065 A82 -0.01968 A83 0.01505 A84 0.00016 A85 -0.00418 A86 0.00015 A87 0.00800 A88 0.02202 A89 0.01465 A90 -0.02054 A91 -0.02871 A92 0.00646 A93 0.00591 A94 0.14248 A95 -0.00740 A96 -0.06239 A97 -0.06089 A98 -0.01627 A99 0.00314 A100 -0.01872 A101 -0.01773 A102 -0.08082 A103 0.02974 A104 0.06252 A105 -0.00681 A106 0.01487 A107 -0.00279 A108 -0.05447 A109 0.01435 A110 0.04441 A111 -0.01071 A112 0.01016 A113 -0.02833 A114 0.05893 A115 -0.01508 A116 -0.03206 A117 0.01777 A118 -0.00092 A119 0.04748 A120 0.01382 A121 -0.01170 A122 -0.06800 A123 -0.01880 A124 0.03676 A125 0.00608 A126 -0.01275 A127 -0.15772 A128 -0.01399 A129 -0.01137 A130 0.04381 A131 -0.01384 A132 -0.00423 A133 -0.00898 A134 -0.00329 A135 0.02711 A136 -0.09156 A137 0.00445 A138 0.07727 A139 -0.05886 A140 0.04150 A141 0.01824 A142 0.01106 A143 0.04473 A144 -0.00211 A145 -0.06642 A146 0.00557 A147 0.00844 A148 0.09296 A149 -0.00030 A150 -0.01242 A151 -0.02143 A152 -0.06131 A153 0.00304 A154 -0.07506 A155 -0.03207 A156 0.01281 A157 0.01463 A158 0.04194 A159 -0.01151 A160 -0.02867 A161 0.00022 A162 0.23952 A163 -0.03042 A164 -0.05309 A165 -0.04716 D1 -0.05841 D2 -0.14525 D3 -0.05674 D4 -0.02087 D5 -0.10771 D6 -0.01920 D7 0.01131 D8 -0.07553 D9 0.01298 D10 0.01749 D11 0.03857 D12 -0.03355 D13 -0.01320 D14 0.02471 D15 0.02599 D16 -0.09106 D17 -0.05315 D18 -0.05187 D19 -0.04091 D20 -0.00299 D21 -0.00171 D22 0.01538 D23 0.08348 D24 0.01848 D25 0.05731 D26 0.09608 D27 0.06806 D28 -0.02403 D29 0.01473 D30 -0.01328 D31 -0.00334 D32 0.03543 D33 0.00741 D34 -0.09603 D35 -0.11101 D36 -0.05072 D37 0.05174 D38 0.03540 D39 0.04351 D40 0.01226 D41 -0.00408 D42 0.00403 D43 0.01345 D44 -0.00289 D45 0.00522 D46 -0.02138 D47 0.00754 D48 -0.00866 D49 0.00075 D50 0.08696 D51 -0.00985 D52 0.19276 D53 0.11007 D54 0.12353 D55 -0.02037 D56 -0.01278 D57 -0.04138 D58 0.08637 D59 0.04037 D60 0.05345 D61 0.01697 D62 -0.02903 D63 -0.01595 D64 0.02589 D65 -0.02011 D66 -0.00702 D67 -0.01179 D68 0.08671 D69 0.01386 D70 -0.01259 D71 0.08591 D72 0.01306 D73 -0.02644 D74 0.07206 D75 -0.00079 D76 0.00146 D77 0.01592 D78 0.02368 D79 -0.05168 D80 -0.00821 D81 0.05220 D82 0.00434 D83 -0.02639 D84 -0.00290 D85 -0.00602 D86 -0.09707 D87 -0.02965 D88 0.00096 D89 -0.00190 D90 -0.00612 D91 0.01523 D92 0.01237 D93 0.00814 D94 0.01154 D95 0.00869 D96 0.00446 D97 0.00775 D98 -0.01696 D99 0.00095 D100 0.09428 D101 0.05150 D102 0.07702 D103 -0.04052 D104 -0.01617 D105 -0.01638 D106 0.03494 D107 0.02641 D108 0.04476 D109 -0.01783 D110 -0.02636 D111 -0.00801 D112 -0.01120 D113 -0.01973 D114 -0.00138 D115 0.02223 D116 0.03556 D117 0.03209 D118 -0.03659 D119 -0.02325 D120 -0.02672 D121 -0.01922 D122 -0.00589 D123 -0.00936 D124 -0.00807 D125 -0.01749 D126 0.02100 D127 -0.03085 D128 -0.04027 D129 -0.00179 D130 -0.03264 D131 -0.04207 D132 -0.00358 D133 -0.01841 D134 -0.00490 D135 -0.01061 D136 -0.00975 D137 0.00377 D138 -0.00195 D139 -0.00738 D140 0.00614 D141 0.00043 D142 0.00494 D143 -0.00614 D144 -0.00189 D145 0.02196 D146 0.00977 D147 0.02142 D148 -0.00231 D149 -0.01450 D150 -0.00284 D151 0.01154 D152 -0.00065 D153 0.01100 D154 0.03488 D155 0.05008 D156 0.04076 D157 -0.02899 D158 -0.01379 D159 -0.02311 D160 -0.00492 D161 0.01028 D162 0.00096 D163 0.00113 D164 -0.01746 D165 0.00739 D166 0.00453 D167 0.04749 D168 0.00249 D169 0.00156 D170 0.04451 D171 -0.00048 D172 -0.00588 D173 0.03707 D174 -0.00792 D175 0.01324 D176 -0.00421 D177 -0.00132 D178 0.01025 D179 -0.00713 D180 -0.00159 D181 -0.07510 D182 -0.02913 D183 -0.07630 D184 0.02550 D185 -0.04429 D186 0.00394 D187 -0.02982 D188 -0.01494 D189 -0.00266 D190 -0.00039 D191 0.01449 D192 0.02677 D193 -0.03306 D194 -0.01818 D195 -0.00589 D196 0.02068 D197 -0.03327 D198 -0.03247 D199 0.06092 D200 0.00696 D201 0.00777 D202 0.02999 D203 -0.02397 D204 -0.02316 D205 0.01143 D206 0.00022 D207 0.01610 D208 0.01446 D209 0.06039 D210 0.02578 D211 -0.02058 D212 0.02536 D213 -0.00926 D214 -0.01080 D215 0.03514 D216 0.00052 D217 0.04105 D218 0.01014 D219 0.01386 D220 0.02460 D221 -0.00631 D222 -0.00258 D223 0.02590 D224 -0.00501 D225 -0.00129 D226 0.00984 D227 0.02915 D228 0.00336 D229 0.01473 D230 0.03405 D231 0.00825 D232 0.00718 D233 0.02650 D234 0.00070 D235 -0.01258 D236 -0.03499 D237 0.00125 D238 -0.02980 D239 0.01075 D240 -0.00759 D241 0.03534 D242 -0.00910 D243 0.00425 D244 0.00801 D245 -0.01698 D246 -0.00101 D247 -0.03348 D248 -0.05847 D249 -0.04250 D250 0.02240 D251 -0.00259 D252 0.01338 D253 0.08443 D254 0.05853 D255 0.06421 D256 0.02744 D257 0.02891 D258 0.05510 D259 -0.01209 D260 0.03339 D261 -0.01709 D262 -0.01302 D263 -0.01566 D264 -0.02029 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.93534 -0.03628 -0.18171 -0.04639 0.06087 DIIS coeff's: -0.04764 -0.21273 0.52853 Cosine: 0.527 > 0.490 Length: 7.273 GDIIS step was calculated using 8 of the last 10 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.935 Iteration 1 RMS(Cart)= 0.04333904 RMS(Int)= 0.01431259 Iteration 2 RMS(Cart)= 0.01446894 RMS(Int)= 0.00133602 Iteration 3 RMS(Cart)= 0.00136409 RMS(Int)= 0.00003055 Iteration 4 RMS(Cart)= 0.00000635 RMS(Int)= 0.00003033 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92723 0.00095 -0.00085 0.00074 -0.00011 2.92713 R2 2.70870 -0.00027 -0.00020 0.00047 0.00026 2.70897 R3 2.89953 0.00053 0.00762 0.00125 0.00883 2.90836 R4 2.08060 0.00026 0.00026 -0.00002 0.00024 2.08084 R5 2.72225 0.00081 -0.00004 0.00012 0.00013 2.72238 R6 2.89867 0.00100 0.00027 -0.00033 -0.00006 2.89861 R7 2.06441 0.00026 -0.00014 0.00003 -0.00010 2.06431 R8 2.63243 -0.00034 -0.00042 0.00033 -0.00009 2.63234 R9 2.89080 -0.00020 0.00022 0.00005 0.00023 2.89103 R10 2.70555 -0.00017 0.00200 -0.00092 0.00108 2.70664 R11 2.07129 0.00016 -0.00226 -0.00024 -0.00250 2.06879 R12 2.65115 0.00094 -0.00121 0.00019 -0.00098 2.65017 R13 2.67723 0.00071 0.00126 0.00022 0.00148 2.67871 R14 2.07271 0.00004 -0.00024 0.00001 -0.00023 2.07248 R15 2.07420 0.00004 0.00021 0.00002 0.00024 2.07444 R16 2.69846 0.00044 0.00028 0.00026 0.00056 2.69902 R17 2.94605 0.00035 0.00156 0.00005 0.00163 2.94768 R18 2.08390 -0.00017 -0.00055 -0.00001 -0.00055 2.08334 R19 2.88095 -0.00094 0.00361 0.00014 0.00376 2.88471 R20 2.69444 -0.00026 -0.00594 -0.00011 -0.00605 2.68839 R21 2.06870 0.00011 0.00265 -0.00015 0.00250 2.07120 R22 1.83681 0.00085 -0.00321 0.00052 -0.00269 1.83412 R23 2.69284 -0.00025 -0.00152 -0.00039 -0.00191 2.69093 R24 2.06258 -0.00016 0.00001 0.00011 0.00012 2.06270 R25 2.64488 0.00187 0.00024 0.00005 0.00029 2.64517 R26 2.70170 0.00053 -0.00044 0.00057 0.00012 2.70182 R27 2.88656 0.00030 -0.00054 -0.00009 -0.00062 2.88594 R28 2.68828 -0.00017 0.00008 0.00018 0.00027 2.68854 R29 2.07251 0.00017 0.00007 -0.00009 -0.00002 2.07249 R30 1.84016 -0.00016 -0.00065 -0.00010 -0.00075 1.83941 R31 2.71502 -0.00006 -0.00059 0.00001 -0.00058 2.71444 R32 2.67819 -0.00043 0.00024 0.00021 0.00045 2.67864 R33 2.90286 0.00042 -0.00032 0.00093 0.00061 2.90347 R34 2.07199 -0.00019 0.00007 -0.00007 0.00000 2.07199 R35 2.91310 -0.00032 0.00027 -0.00018 0.00007 2.91317 R36 2.88322 -0.00013 0.00009 0.00065 0.00074 2.88396 R37 2.07088 0.00020 -0.00021 -0.00011 -0.00031 2.07057 R38 2.87918 0.00041 -0.00063 0.00023 -0.00040 2.87878 R39 2.68205 0.00013 0.00014 -0.00011 0.00003 2.68208 R40 2.08178 -0.00019 -0.00015 -0.00002 -0.00017 2.08161 R41 1.83613 -0.00002 0.00008 0.00008 0.00016 1.83629 R42 2.91304 0.00009 -0.00034 -0.00029 -0.00062 2.91242 R43 2.90381 0.00081 0.00004 0.00000 0.00004 2.90386 R44 2.07079 0.00011 -0.00011 -0.00003 -0.00013 2.07065 R45 2.72514 0.00007 0.00004 0.00019 0.00022 2.72536 R46 2.88521 0.00017 -0.00041 0.00046 0.00005 2.88526 R47 2.66901 0.00008 -0.00008 -0.00032 -0.00040 2.66861 R48 2.08742 -0.00006 0.00010 -0.00007 0.00003 2.08745 R49 2.70492 -0.00010 -0.00027 0.00000 -0.00027 2.70465 R50 2.08126 -0.00015 0.00025 -0.00003 0.00022 2.08148 R51 2.68855 0.00019 0.00041 0.00051 0.00092 2.68947 R52 2.07774 -0.00001 -0.00016 -0.00029 -0.00044 2.07730 R53 2.08441 -0.00027 0.00033 -0.00017 0.00016 2.08457 R54 1.83803 -0.00002 -0.00008 0.00007 -0.00001 1.83801 R55 2.72081 -0.00030 -0.00011 0.00028 0.00017 2.72098 R56 2.87658 -0.00091 0.00018 -0.00014 0.00004 2.87662 R57 2.07796 0.00005 -0.00013 -0.00003 -0.00016 2.07780 R58 2.90875 0.00016 0.00010 -0.00007 0.00003 2.90878 R59 2.69288 -0.00041 -0.00051 0.00041 -0.00010 2.69277 R60 2.07056 0.00012 -0.00035 0.00016 -0.00019 2.07038 R61 2.92651 0.00010 -0.00020 0.00015 -0.00005 2.92647 R62 2.86283 -0.00008 0.00046 0.00015 0.00060 2.86343 R63 2.06937 -0.00028 -0.00037 0.00005 -0.00032 2.06905 R64 2.89005 0.00007 -0.00105 0.00030 -0.00074 2.88930 R65 2.71329 0.00046 0.00057 0.00006 0.00063 2.71392 R66 2.06533 -0.00012 0.00020 -0.00012 0.00008 2.06541 R67 1.83878 0.00006 0.00003 -0.00001 0.00002 1.83881 R68 1.82940 -0.00004 0.00007 0.00008 0.00015 1.82955 R69 1.83040 -0.00003 -0.00024 0.00014 -0.00010 1.83029 R70 2.64681 -0.00037 0.00004 -0.00073 -0.00069 2.64612 R71 2.67546 -0.00129 0.00003 0.00024 0.00027 2.67574 R72 2.08113 0.00023 0.00013 -0.00010 0.00002 2.08115 R73 2.07719 -0.00006 -0.00011 -0.00015 -0.00027 2.07693 R74 2.89548 0.00041 -0.00005 0.00042 0.00036 2.89585 R75 2.67423 -0.00182 0.00027 0.00050 0.00077 2.67500 R76 2.07734 -0.00045 0.00036 0.00008 0.00044 2.07778 R77 1.83596 -0.00015 0.00022 -0.00026 -0.00005 1.83591 R78 2.67290 -0.00077 0.00050 -0.00036 0.00014 2.67303 R79 2.08690 0.00028 0.00082 -0.00025 0.00057 2.08747 R80 2.71260 -0.00168 -0.00079 0.00034 -0.00046 2.71214 R81 2.07799 0.00017 0.00003 -0.00018 -0.00015 2.07784 R82 2.07199 0.00012 0.00013 -0.00009 0.00004 2.07203 R83 1.83785 -0.00056 0.00014 -0.00000 0.00014 1.83799 R84 2.68777 0.00030 -0.00065 0.00059 -0.00006 2.68771 R85 2.07325 -0.00017 0.00024 0.00006 0.00030 2.07356 R86 1.85320 -0.00060 -0.00032 0.00021 -0.00012 1.85309 R87 1.83445 0.00145 0.00014 -0.00026 -0.00012 1.83432 R88 1.84766 -0.00003 0.00008 0.00011 0.00018 1.84784 R89 1.83106 -0.00014 -0.00013 0.00013 0.00000 1.83106 R90 1.83412 -0.00014 0.00012 0.00006 0.00018 1.83430 A1 1.82147 0.00206 -0.00091 0.00141 0.00054 1.82201 A2 1.97847 -0.00002 0.00554 0.00197 0.00742 1.98590 A3 1.92528 -0.00006 -0.00001 -0.00129 -0.00127 1.92401 A4 1.94013 -0.00154 -0.00335 0.00066 -0.00267 1.93746 A5 1.91397 0.00018 -0.00016 -0.00178 -0.00196 1.91201 A6 1.88408 -0.00056 -0.00120 -0.00104 -0.00223 1.88185 A7 1.98954 -0.00081 -0.00116 0.00190 0.00071 1.99025 A8 1.98581 0.00083 0.00147 -0.00230 -0.00086 1.98495 A9 1.89241 -0.00006 -0.00032 0.00164 0.00132 1.89373 A10 1.77161 -0.00151 -0.00273 -0.00100 -0.00369 1.76791 A11 1.90920 0.00053 -0.00065 -0.00044 -0.00108 1.90812 A12 1.91180 0.00106 0.00349 0.00001 0.00348 1.91528 A13 2.07149 -0.00355 0.00291 -0.00104 0.00187 2.07336 A14 1.98874 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D122 -0.62651 0.00005 0.00371 -0.00285 0.00086 -0.62565 D123 -2.77406 0.00008 0.00344 -0.00220 0.00124 -2.77283 D124 1.23353 0.00022 0.01424 0.00043 0.01467 1.24820 D125 -0.88582 0.00025 0.01306 0.00045 0.01352 -0.87230 D126 -2.95700 -0.00022 0.01406 -0.00006 0.01400 -2.94300 D127 -2.81905 0.00051 0.01406 0.00150 0.01556 -2.80349 D128 1.34479 0.00055 0.01289 0.00152 0.01440 1.35919 D129 -0.72639 0.00008 0.01388 0.00101 0.01489 -0.71150 D130 -0.77061 0.00045 0.01419 0.00129 0.01548 -0.75513 D131 -2.88996 0.00048 0.01302 0.00131 0.01433 -2.87563 D132 1.32205 0.00001 0.01401 0.00080 0.01481 1.33686 D133 1.15776 0.00025 0.00144 -0.00024 0.00121 1.15897 D134 -3.03451 0.00013 0.00253 -0.00061 0.00192 -3.03260 D135 -0.96220 0.00016 0.00187 -0.00057 0.00130 -0.96090 D136 -3.02221 0.00005 -0.00014 -0.00074 -0.00087 -3.02308 D137 -0.93130 -0.00007 0.00095 -0.00111 -0.00016 -0.93146 D138 1.14101 -0.00003 0.00029 -0.00107 -0.00077 1.14024 D139 -0.89374 0.00005 0.00070 -0.00075 -0.00005 -0.89378 D140 1.19717 -0.00007 0.00179 -0.00113 0.00066 1.19784 D141 -3.01370 -0.00003 0.00113 -0.00108 0.00005 -3.01365 D142 3.00203 -0.00012 -0.00133 -0.00116 -0.00248 2.99955 D143 0.87584 0.00017 0.00051 -0.00061 -0.00011 0.87573 D144 -1.22385 0.00000 -0.00096 -0.00084 -0.00180 -1.22566 D145 -3.04240 -0.00017 -0.00023 -0.00169 -0.00192 -3.04432 D146 1.13943 0.00015 0.00042 -0.00137 -0.00095 1.13847 D147 -0.95737 -0.00003 0.00032 -0.00189 -0.00157 -0.95894 D148 -0.93643 -0.00020 -0.00058 -0.00300 -0.00357 -0.94000 D149 -3.03779 0.00011 0.00006 -0.00267 -0.00260 -3.04039 D150 1.14860 -0.00007 -0.00003 -0.00319 -0.00322 1.14538 D151 1.18643 -0.00027 -0.00055 -0.00244 -0.00299 1.18344 D152 -0.91493 0.00004 0.00009 -0.00211 -0.00202 -0.91695 D153 -3.01172 -0.00014 -0.00001 -0.00263 -0.00264 -3.01436 D154 2.96861 -0.00029 -0.00227 -0.00130 -0.00357 2.96504 D155 -1.12180 -0.00050 -0.00315 -0.00203 -0.00517 -1.12697 D156 0.89223 -0.00038 -0.00308 -0.00093 -0.00402 0.88822 D157 0.91476 0.00030 -0.00205 -0.00084 -0.00289 0.91186 D158 3.10753 0.00009 -0.00292 -0.00158 -0.00450 3.10304 D159 -1.16162 0.00021 -0.00286 -0.00048 -0.00334 -1.16496 D160 -1.19192 0.00008 -0.00226 -0.00037 -0.00264 -1.19456 D161 1.00086 -0.00013 -0.00314 -0.00111 -0.00424 0.99661 D162 3.01489 -0.00001 -0.00308 -0.00001 -0.00308 3.01181 D163 0.99094 -0.00007 -0.00511 -0.00225 -0.00738 0.98356 D164 3.09286 -0.00080 -0.00692 -0.00356 -0.01049 3.08237 D165 -1.11978 -0.00032 -0.00460 -0.00283 -0.00743 -1.12721 D166 -1.05342 -0.00035 -0.00047 -0.00229 -0.00273 -1.05615 D167 3.02980 -0.00063 0.00277 -0.00241 0.00037 3.03017 D168 1.02689 -0.00015 0.00152 -0.00244 -0.00092 1.02597 D169 3.10581 -0.00021 -0.00229 -0.00080 -0.00307 3.10274 D170 0.90584 -0.00049 0.00095 -0.00092 0.00003 0.90587 D171 -1.09707 -0.00001 -0.00030 -0.00095 -0.00126 -1.09833 D172 0.97002 -0.00008 -0.00182 -0.00101 -0.00282 0.96720 D173 -1.22994 -0.00035 0.00141 -0.00113 0.00028 -1.22966 D174 3.05033 0.00012 0.00016 -0.00117 -0.00101 3.04932 D175 -2.76763 -0.00034 -0.00391 -0.00003 -0.00392 -2.77156 D176 -0.66576 0.00023 -0.00199 -0.00160 -0.00361 -0.66937 D177 1.45425 -0.00003 -0.00322 -0.00088 -0.00410 1.45015 D178 -1.56975 -0.00009 0.01436 -0.00233 0.01202 -1.55773 D179 2.66457 0.00005 0.01342 -0.00266 0.01076 2.67533 D180 0.59801 0.00004 0.01449 -0.00283 0.01166 0.60967 D181 -2.90056 0.00093 0.02729 0.01289 0.04018 -2.86038 D182 -0.79822 0.00043 0.02806 0.01282 0.04088 -0.75734 D183 1.30019 0.00099 0.02659 0.01202 0.03861 1.33880 D184 0.99908 0.00001 0.00107 0.00329 0.00435 1.00344 D185 -3.11064 0.00029 -0.00008 0.00341 0.00334 -3.10731 D186 -1.07278 -0.00002 0.00077 0.00315 0.00392 -1.06886 D187 0.93019 0.00022 -0.00275 -0.00046 -0.00321 0.92698 D188 3.04522 0.00008 -0.00324 -0.00013 -0.00337 3.04185 D189 -1.21053 0.00003 -0.00306 0.00042 -0.00264 -1.21318 D190 -1.20244 -0.00006 -0.00211 0.00014 -0.00197 -1.20441 D191 0.91259 -0.00020 -0.00260 0.00047 -0.00213 0.91046 D192 2.94002 -0.00024 -0.00243 0.00102 -0.00140 2.93862 D193 3.02775 0.00027 -0.00290 0.00038 -0.00252 3.02523 D194 -1.14040 0.00014 -0.00340 0.00071 -0.00269 -1.14309 D195 0.88703 0.00009 -0.00322 0.00127 -0.00196 0.88507 D196 -0.89090 -0.00018 0.00330 0.00512 0.00843 -0.88248 D197 -3.08004 0.00044 0.00337 0.00403 0.00740 -3.07264 D198 1.14732 0.00044 0.00188 0.00507 0.00695 1.15427 D199 -3.08983 -0.00063 0.00457 0.00566 0.01025 -3.07958 D200 1.00422 -0.00001 0.00464 0.00457 0.00922 1.01344 D201 -1.05161 -0.00002 0.00315 0.00561 0.00877 -1.04284 D202 1.18016 -0.00034 0.00407 0.00523 0.00930 1.18946 D203 -1.00898 0.00028 0.00414 0.00414 0.00827 -1.00070 D204 -3.06481 0.00028 0.00265 0.00518 0.00782 -3.05699 D205 -1.34345 -0.00014 0.00697 -0.01525 -0.00828 -1.35173 D206 0.83861 0.00000 0.00623 -0.01452 -0.00829 0.83031 D207 2.89160 -0.00012 0.00683 -0.01544 -0.00861 2.88299 D208 -0.92696 -0.00017 0.00107 -0.00219 -0.00111 -0.92806 D209 -3.11941 -0.00077 0.00124 -0.00268 -0.00143 -3.12084 D210 1.11595 -0.00027 -0.00073 -0.00225 -0.00297 1.11297 D211 -2.98844 0.00012 0.00079 -0.00164 -0.00085 -2.98929 D212 1.10229 -0.00048 0.00096 -0.00213 -0.00117 1.10111 D213 -0.94554 0.00003 -0.00101 -0.00170 -0.00272 -0.94826 D214 1.19230 0.00011 0.00136 -0.00174 -0.00039 1.19191 D215 -1.00016 -0.00050 0.00153 -0.00223 -0.00071 -1.00087 D216 -3.04799 0.00001 -0.00044 -0.00180 -0.00225 -3.05024 D217 1.20021 -0.00010 0.01134 0.01025 0.02160 1.22181 D218 -0.91171 0.00012 0.01049 0.00957 0.02007 -0.89164 D219 -2.98539 0.00021 0.01159 0.00938 0.02098 -2.96441 D220 -2.97630 -0.00018 0.01104 0.00928 0.02030 -2.95600 D221 1.19497 0.00003 0.01019 0.00859 0.01877 1.21373 D222 -0.87872 0.00013 0.01129 0.00840 0.01968 -0.85903 D223 -0.87669 -0.00037 0.00936 0.00952 0.01887 -0.85782 D224 -2.98861 -0.00016 0.00851 0.00883 0.01733 -2.97127 D225 1.22090 -0.00006 0.00961 0.00864 0.01825 1.23914 D226 0.99164 -0.00010 0.00145 0.00491 0.00635 0.99799 D227 -3.10765 -0.00027 -0.00026 0.00549 0.00521 -3.10244 D228 -1.04614 -0.00001 0.00231 0.00529 0.00759 -1.03855 D229 -3.11541 -0.00019 -0.00112 0.00543 0.00431 -3.11111 D230 -0.93151 -0.00036 -0.00283 0.00600 0.00317 -0.92834 D231 1.12999 -0.00010 -0.00027 0.00581 0.00555 1.13554 D232 -1.08226 -0.00007 -0.00035 0.00538 0.00503 -1.07723 D233 1.10164 -0.00024 -0.00207 0.00596 0.00389 1.10553 D234 -3.12004 0.00002 0.00050 0.00577 0.00627 -3.11377 D235 1.41275 0.00003 -0.00995 0.00781 -0.00215 1.41060 D236 -0.75171 0.00060 -0.00705 0.00820 0.00116 -0.75055 D237 -2.82806 -0.00006 -0.00837 0.00789 -0.00048 -2.82854 D238 -0.99772 0.00033 0.00019 0.00243 0.00262 -0.99509 D239 1.09657 -0.00005 0.00110 0.00340 0.00451 1.10107 D240 -3.08751 0.00011 0.00060 0.00277 0.00337 -3.08414 D241 3.06814 -0.00038 0.00685 -0.00332 0.00353 3.07167 D242 0.99487 0.00031 0.00732 -0.00403 0.00329 0.99816 D243 -1.10781 -0.00016 0.00742 -0.00388 0.00354 -1.10428 D244 0.91771 -0.00014 -0.00198 -0.00682 -0.00879 0.90892 D245 -1.24987 0.00022 -0.00277 -0.00705 -0.00982 -1.25968 D246 2.95505 -0.00006 -0.00247 -0.00678 -0.00925 2.94580 D247 3.11734 0.00038 -0.00263 -0.00684 -0.00946 3.10788 D248 0.94976 0.00074 -0.00342 -0.00707 -0.01049 0.93927 D249 -1.12851 0.00046 -0.00312 -0.00680 -0.00992 -1.13843 D250 -1.14194 -0.00023 -0.00104 -0.00696 -0.00800 -1.14993 D251 2.97367 0.00012 -0.00184 -0.00718 -0.00902 2.96465 D252 0.89540 -0.00016 -0.00153 -0.00692 -0.00845 0.88695 D253 1.39867 -0.00076 0.02505 0.01722 0.04227 1.44093 D254 -0.78065 -0.00050 0.02441 0.01535 0.03977 -0.74088 D255 -2.80646 -0.00060 0.02498 0.01597 0.04095 -2.76551 D256 1.75411 -0.00007 0.04387 -0.00320 0.04067 1.79478 D257 -0.39456 -0.00033 0.04371 -0.00288 0.04083 -0.35373 D258 -2.47085 -0.00057 0.04390 -0.00330 0.04061 -2.43024 D259 -2.98862 0.00012 0.01079 -0.00296 0.00783 -2.98079 D260 -0.89042 -0.00027 0.01115 -0.00243 0.00872 -0.88170 D261 1.21869 0.00011 0.01048 -0.00297 0.00751 1.22620 D262 1.07728 0.00015 -0.00749 -0.00236 -0.00985 1.06743 D263 -3.04796 0.00015 -0.00650 -0.00149 -0.00799 -3.05596 D264 -0.97012 0.00029 -0.00684 -0.00191 -0.00875 -0.97887 Item Value Threshold Converged? Maximum Force 0.005395 0.002500 NO RMS Force 0.000696 0.001667 YES Maximum Displacement 0.676624 0.010000 NO RMS Displacement 0.050667 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065454 0.825562 -1.589911 2 6 0 0.735391 -0.496671 -1.491671 3 8 0 -0.886995 0.832699 -0.415174 4 6 0 0.818858 2.083624 -1.652407 5 8 0 1.978711 -0.485001 -2.219279 6 6 0 0.025248 -1.697293 -2.129628 7 6 0 -1.958522 1.720453 -0.351170 8 6 0 2.090109 1.897841 -2.483009 9 8 0 0.041409 3.163985 -2.181414 10 6 0 2.818748 0.626102 -2.056360 11 8 0 -1.234721 -2.010227 -1.560517 12 8 0 -2.978394 0.981740 0.322687 13 6 0 -1.622353 3.035046 0.418210 14 8 0 2.917351 3.052128 -2.398282 15 8 0 3.228088 0.850760 -0.711115 16 6 0 -1.346791 -3.205161 -0.840162 17 6 0 -4.247647 1.624842 0.462615 18 6 0 -2.813443 3.473528 1.267503 19 8 0 -0.471346 2.852603 1.234309 20 6 0 4.017356 -0.168998 -0.078299 21 8 0 -1.122663 -3.062854 0.552229 22 6 0 -2.762417 -3.755594 -1.071904 23 6 0 -4.119634 3.158637 0.549586 24 6 0 -5.231721 1.162068 -0.608134 25 8 0 -2.676694 4.860652 1.535075 26 6 0 3.781894 -0.014323 1.436921 27 6 0 5.506703 -0.002538 -0.418068 28 6 0 -2.036591 -2.190376 1.247539 29 6 0 -3.761872 -2.775888 -0.461634 30 8 0 -2.996967 -3.946576 -2.451296 31 8 0 -5.176758 3.725926 1.330048 32 8 0 -5.602115 -0.176793 -0.298667 33 8 0 4.636017 -0.914384 2.167414 34 6 0 2.352746 -0.303183 1.874312 35 6 0 6.370940 -0.931722 0.453159 36 8 0 5.768104 -0.189562 -1.806299 37 6 0 -3.502162 -2.645369 1.039438 38 6 0 -1.668981 -2.253499 2.716178 39 8 0 -5.111192 -3.156783 -0.772704 40 6 0 6.009684 -0.775222 1.934138 41 8 0 1.956478 -1.575574 1.395898 42 8 0 7.756688 -0.744080 0.233453 43 8 0 -4.422575 -1.790254 1.689402 44 8 0 -0.407583 -1.600597 2.922100 45 8 0 6.521296 0.491598 2.329466 46 1 0 -0.704630 0.818025 -2.486510 47 1 0 0.935155 -0.703492 -0.437807 48 1 0 1.106863 2.326705 -0.624567 49 1 0 0.703054 -2.556697 -2.060492 50 1 0 -0.136452 -1.482979 -3.194039 51 1 0 -2.294714 1.988834 -1.366235 52 1 0 1.824954 1.792721 -3.541275 53 1 0 0.672001 3.789018 -2.573462 54 1 0 3.691043 0.426583 -2.681452 55 1 0 -1.431964 3.811529 -0.332531 56 1 0 3.370197 2.984087 -1.539353 57 1 0 -0.590953 -3.927639 -1.170225 58 1 0 -4.632779 1.289635 1.432081 59 1 0 -2.793081 2.893143 2.203522 60 1 0 -0.340861 3.700826 1.690090 61 1 0 3.660142 -1.155936 -0.392946 62 1 0 -2.826308 -4.716693 -0.531144 63 1 0 -4.104613 3.623796 -0.448731 64 1 0 -4.764438 1.231373 -1.600715 65 1 0 -6.120018 1.816072 -0.601107 66 1 0 -3.510018 5.127839 1.959576 67 1 0 4.020658 1.021990 1.716212 68 1 0 5.790820 1.035437 -0.212604 69 1 0 -1.924119 -1.163127 0.885729 70 1 0 -3.628401 -1.800550 -0.936482 71 1 0 -3.965681 -3.954084 -2.542802 72 1 0 -5.924557 3.924907 0.748213 73 1 0 -6.018112 -0.611367 -1.057731 74 1 0 2.329291 -0.263407 2.974641 75 1 0 1.699878 0.497251 1.498800 76 1 0 6.147543 -1.974136 0.184097 77 1 0 5.759122 -1.143954 -1.987704 78 1 0 -3.613277 -3.644782 1.496669 79 1 0 -1.613822 -3.306005 3.029525 80 1 0 -2.455070 -1.747535 3.289160 81 1 0 -5.367378 -3.858486 -0.149828 82 1 0 6.480057 -1.572825 2.522864 83 1 0 1.059594 -1.748156 1.752847 84 1 0 8.023333 0.017788 0.772601 85 1 0 -4.829804 -1.211348 1.014721 86 1 0 -0.125652 -1.780420 3.831522 87 1 0 6.373354 0.579623 3.284751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1012546 0.0473479 0.0408800 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6953.7845162870 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33292458 A.U. after 12 cycles Convg = 0.3476D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005080833 RMS 0.000725900 Step number 76 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.83D-01 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -121.08438 0.00208 0.00224 0.00274 0.00322 Eigenvalues --- 0.00341 0.00383 0.00468 0.00492 0.00506 Eigenvalues --- 0.00638 0.00677 0.00700 0.00755 0.00820 Eigenvalues --- 0.00874 0.00969 0.01072 0.01147 0.01183 Eigenvalues --- 0.01241 0.01314 0.01333 0.01334 0.01371 Eigenvalues --- 0.01402 0.01461 0.01544 0.01688 0.01797 Eigenvalues --- 0.01986 0.02329 0.02534 0.02670 0.02843 Eigenvalues --- 0.02983 0.03037 0.03088 0.03162 0.03324 Eigenvalues --- 0.03441 0.03671 0.04130 0.04225 0.04283 Eigenvalues --- 0.04356 0.04470 0.04528 0.04581 0.04618 Eigenvalues --- 0.04656 0.04702 0.04792 0.04846 0.04880 Eigenvalues --- 0.04910 0.04964 0.05040 0.05045 0.05110 Eigenvalues --- 0.05213 0.05261 0.05283 0.05380 0.05429 Eigenvalues --- 0.05561 0.05624 0.05690 0.05800 0.05899 Eigenvalues --- 0.05907 0.05986 0.06007 0.06059 0.06125 Eigenvalues --- 0.06219 0.06290 0.06400 0.06483 0.06548 Eigenvalues --- 0.06635 0.06686 0.06769 0.06888 0.06945 Eigenvalues --- 0.06974 0.07054 0.07132 0.07185 0.07299 Eigenvalues --- 0.07328 0.07413 0.07596 0.07696 0.08064 Eigenvalues --- 0.08188 0.08357 0.08690 0.09000 0.09134 Eigenvalues --- 0.09439 0.09794 0.10376 0.10491 0.10839 Eigenvalues --- 0.10997 0.11140 0.11243 0.11409 0.11680 Eigenvalues --- 0.11887 0.12159 0.12688 0.13267 0.13699 Eigenvalues --- 0.13825 0.13909 0.14110 0.14812 0.15033 Eigenvalues --- 0.15607 0.15774 0.15918 0.15990 0.16025 Eigenvalues --- 0.16031 0.16082 0.16106 0.16158 0.16255 Eigenvalues --- 0.16367 0.16481 0.16594 0.16642 0.17032 Eigenvalues --- 0.17088 0.17226 0.17388 0.17716 0.18081 Eigenvalues --- 0.18236 0.18577 0.18939 0.19099 0.19473 Eigenvalues --- 0.19858 0.19923 0.20019 0.20286 0.20689 Eigenvalues --- 0.21161 0.21450 0.21888 0.22485 0.22527 Eigenvalues --- 0.23815 0.23934 0.24544 0.25523 0.25695 Eigenvalues --- 0.26111 0.26286 0.26635 0.26713 0.26951 Eigenvalues --- 0.27049 0.27124 0.27171 0.27506 0.27693 Eigenvalues --- 0.27796 0.27882 0.28254 0.28475 0.29113 Eigenvalues --- 0.29437 0.30328 0.32031 0.32540 0.33898 Eigenvalues --- 0.34016 0.34194 0.34214 0.34266 0.34272 Eigenvalues --- 0.34295 0.34316 0.34325 0.34341 0.34370 Eigenvalues --- 0.34398 0.34413 0.34433 0.34470 0.34498 Eigenvalues --- 0.34534 0.34547 0.34585 0.34602 0.34625 Eigenvalues --- 0.34639 0.34698 0.34761 0.34799 0.34910 Eigenvalues --- 0.34930 0.35302 0.36386 0.36639 0.37684 Eigenvalues --- 0.37779 0.38036 0.38075 0.38555 0.38820 Eigenvalues --- 0.39072 0.39164 0.39730 0.40074 0.40654 Eigenvalues --- 0.40979 0.41220 0.41272 0.41435 0.41597 Eigenvalues --- 0.41777 0.41830 0.42124 0.42188 0.42600 Eigenvalues --- 0.42784 0.43654 0.43933 0.46947 0.49490 Eigenvalues --- 0.50203 0.51048 0.51135 0.51185 0.51243 Eigenvalues --- 0.51339 0.51377 0.51422 0.51466 0.51512 Eigenvalues --- 0.51574 0.51828 0.51863 0.53572 0.55624 Eigenvalues --- 0.69484 0.88246 2.55883 7.18498 15.36778 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 121.084375 Eigenvector: 1 R1 -0.03103 R2 0.03357 R3 -0.01277 R4 -0.01707 R5 -0.00430 R6 -0.03516 R7 -0.01377 R8 0.01518 R9 0.02601 R10 0.01140 R11 -0.01814 R12 -0.06549 R13 0.01661 R14 -0.00637 R15 -0.00365 R16 -0.03608 R17 -0.00752 R18 0.01533 R19 0.06659 R20 0.03046 R21 -0.00978 R22 -0.00333 R23 -0.03216 R24 0.02075 R25 -0.10147 R26 -0.03493 R27 -0.04073 R28 0.00967 R29 -0.01271 R30 0.00304 R31 -0.02486 R32 0.07686 R33 -0.01317 R34 0.01055 R35 0.01763 R36 0.01963 R37 -0.01754 R38 -0.04100 R39 -0.00506 R40 0.01157 R41 0.00437 R42 -0.03581 R43 -0.07433 R44 -0.00780 R45 0.03975 R46 -0.03216 R47 -0.00320 R48 0.00643 R49 0.00686 R50 0.01271 R51 -0.01724 R52 -0.00389 R53 0.02522 R54 0.00078 R55 0.01933 R56 0.01558 R57 -0.00213 R58 -0.01494 R59 0.02339 R60 -0.00702 R61 -0.02363 R62 0.02244 R63 0.01671 R64 -0.02623 R65 -0.04456 R66 0.01184 R67 -0.00507 R68 0.00288 R69 -0.01568 R70 0.01901 R71 0.06134 R72 -0.01209 R73 0.00549 R74 -0.03278 R75 0.15185 R76 0.03700 R77 0.00744 R78 0.06303 R79 -0.01710 R80 0.08052 R81 -0.01283 R82 -0.00645 R83 0.04094 R84 -0.02481 R85 0.01619 R86 0.02909 R87 -0.11073 R88 -0.00496 R89 0.00707 R90 0.01385 A1 -0.10880 A2 -0.00274 A3 0.01210 A4 0.09073 A5 -0.01326 A6 0.01949 A7 0.04007 A8 0.02035 A9 -0.01842 A10 0.03432 A11 -0.00928 A12 -0.06908 A13 0.23396 A14 0.00497 A15 0.01855 A16 -0.02060 A17 0.01604 A18 -0.02237 A19 0.00226 A20 -0.04648 A21 -0.09577 A22 -0.03326 A23 0.10306 A24 0.03972 A25 -0.00083 A26 -0.00663 A27 -0.07671 A28 0.02479 A29 0.02287 A30 0.01734 A31 -0.01198 A32 0.02026 A33 -0.02487 A34 -0.00146 A35 0.02839 A36 0.02737 A37 -0.00872 A38 -0.01975 A39 0.00408 A40 0.04335 A41 -0.16841 A42 0.00482 A43 0.12995 A44 -0.01310 A45 -0.00092 A46 0.11959 A47 0.01338 A48 -0.00464 A49 0.01311 A50 -0.00449 A51 -0.04096 A52 0.03177 A53 0.00688 A54 0.02566 A55 -0.22718 A56 -0.04342 A57 0.00690 A58 0.03478 A59 -0.00609 A60 0.00904 A61 -0.00142 A62 -0.01737 A63 0.14111 A64 -0.05329 A65 -0.14283 A66 0.05322 A67 0.02353 A68 0.00866 A69 0.00449 A70 -0.01096 A71 -0.00442 A72 -0.00457 A73 0.00661 A74 0.00356 A75 0.07107 A76 -0.07098 A77 -0.00382 A78 0.03203 A79 -0.04601 A80 0.01906 A81 0.00065 A82 -0.01958 A83 0.01504 A84 0.00011 A85 -0.00422 A86 0.00013 A87 0.00802 A88 0.02197 A89 0.01467 A90 -0.02052 A91 -0.02870 A92 0.00647 A93 0.00589 A94 0.14247 A95 -0.00741 A96 -0.06237 A97 -0.06096 A98 -0.01636 A99 0.00308 A100 -0.01872 A101 -0.01773 A102 -0.08081 A103 0.02976 A104 0.06248 A105 -0.00683 A106 0.01489 A107 -0.00285 A108 -0.05440 A109 0.01434 A110 0.04440 A111 -0.01068 A112 0.01017 A113 -0.02822 A114 0.05890 A115 -0.01519 A116 -0.03211 A117 0.01780 A118 -0.00094 A119 0.04748 A120 0.01373 A121 -0.01172 A122 -0.06795 A123 -0.01882 A124 0.03680 A125 0.00608 A126 -0.01276 A127 -0.15773 A128 -0.01395 A129 -0.01139 A130 0.04382 A131 -0.01385 A132 -0.00421 A133 -0.00898 A134 -0.00331 A135 0.02718 A136 -0.09170 A137 0.00452 A138 0.07743 A139 -0.05891 A140 0.04151 A141 0.01824 A142 0.01110 A143 0.04466 A144 -0.00208 A145 -0.06641 A146 0.00557 A147 0.00846 A148 0.09298 A149 -0.00035 A150 -0.01237 A151 -0.02150 A152 -0.06132 A153 0.00300 A154 -0.07507 A155 -0.03216 A156 0.01283 A157 0.01463 A158 0.04196 A159 -0.01149 A160 -0.02866 A161 0.00021 A162 0.23955 A163 -0.03044 A164 -0.05308 A165 -0.04715 D1 -0.05804 D2 -0.14498 D3 -0.05650 D4 -0.02083 D5 -0.10778 D6 -0.01930 D7 0.01147 D8 -0.07548 D9 0.01301 D10 0.01747 D11 0.03834 D12 -0.03345 D13 -0.01291 D14 0.02479 D15 0.02602 D16 -0.09058 D17 -0.05287 D18 -0.05164 D19 -0.04076 D20 -0.00306 D21 -0.00183 D22 0.01529 D23 0.08344 D24 0.01845 D25 0.05723 D26 0.09621 D27 0.06823 D28 -0.02423 D29 0.01475 D30 -0.01323 D31 -0.00353 D32 0.03545 D33 0.00747 D34 -0.09610 D35 -0.11099 D36 -0.05074 D37 0.05174 D38 0.03547 D39 0.04340 D40 0.01226 D41 -0.00402 D42 0.00392 D43 0.01359 D44 -0.00269 D45 0.00525 D46 -0.02166 D47 0.00786 D48 -0.00854 D49 0.00055 D50 0.08656 D51 -0.01010 D52 0.19270 D53 0.11012 D54 0.12353 D55 -0.02041 D56 -0.01279 D57 -0.04137 D58 0.08637 D59 0.04034 D60 0.05345 D61 0.01700 D62 -0.02902 D63 -0.01591 D64 0.02592 D65 -0.02010 D66 -0.00700 D67 -0.01167 D68 0.08642 D69 0.01388 D70 -0.01236 D71 0.08573 D72 0.01320 D73 -0.02644 D74 0.07165 D75 -0.00088 D76 0.00198 D77 0.01558 D78 0.02352 D79 -0.05160 D80 -0.00825 D81 0.05222 D82 0.00439 D83 -0.02629 D84 -0.00293 D85 -0.00604 D86 -0.09701 D87 -0.02968 D88 0.00097 D89 -0.00189 D90 -0.00612 D91 0.01524 D92 0.01238 D93 0.00815 D94 0.01157 D95 0.00871 D96 0.00447 D97 0.00774 D98 -0.01697 D99 0.00096 D100 0.09419 D101 0.05157 D102 0.07706 D103 -0.04056 D104 -0.01607 D105 -0.01634 D106 0.03490 D107 0.02637 D108 0.04472 D109 -0.01779 D110 -0.02632 D111 -0.00797 D112 -0.01119 D113 -0.01972 D114 -0.00137 D115 0.02226 D116 0.03558 D117 0.03210 D118 -0.03656 D119 -0.02325 D120 -0.02673 D121 -0.01921 D122 -0.00589 D123 -0.00937 D124 -0.00804 D125 -0.01746 D126 0.02107 D127 -0.03090 D128 -0.04032 D129 -0.00179 D130 -0.03267 D131 -0.04209 D132 -0.00356 D133 -0.01841 D134 -0.00490 D135 -0.01060 D136 -0.00975 D137 0.00376 D138 -0.00194 D139 -0.00737 D140 0.00614 D141 0.00044 D142 0.00493 D143 -0.00613 D144 -0.00190 D145 0.02202 D146 0.00978 D147 0.02145 D148 -0.00228 D149 -0.01452 D150 -0.00285 D151 0.01158 D152 -0.00067 D153 0.01101 D154 0.03492 D155 0.05010 D156 0.04079 D157 -0.02895 D158 -0.01377 D159 -0.02307 D160 -0.00489 D161 0.01029 D162 0.00098 D163 0.00120 D164 -0.01748 D165 0.00744 D166 0.00452 D167 0.04754 D168 0.00251 D169 0.00154 D170 0.04456 D171 -0.00047 D172 -0.00589 D173 0.03713 D174 -0.00790 D175 0.01319 D176 -0.00417 D177 -0.00132 D178 0.01023 D179 -0.00711 D180 -0.00159 D181 -0.07516 D182 -0.02917 D183 -0.07620 D184 0.02551 D185 -0.04432 D186 0.00394 D187 -0.02982 D188 -0.01494 D189 -0.00265 D190 -0.00039 D191 0.01448 D192 0.02678 D193 -0.03307 D194 -0.01819 D195 -0.00590 D196 0.02075 D197 -0.03314 D198 -0.03243 D199 0.06094 D200 0.00704 D201 0.00775 D202 0.03001 D203 -0.02389 D204 -0.02318 D205 0.01142 D206 0.00019 D207 0.01615 D208 0.01451 D209 0.06044 D210 0.02585 D211 -0.02060 D212 0.02533 D213 -0.00926 D214 -0.01079 D215 0.03514 D216 0.00055 D217 0.04111 D218 0.01018 D219 0.01392 D220 0.02459 D221 -0.00634 D222 -0.00260 D223 0.02589 D224 -0.00504 D225 -0.00130 D226 0.00992 D227 0.02920 D228 0.00342 D229 0.01480 D230 0.03409 D231 0.00830 D232 0.00720 D233 0.02649 D234 0.00070 D235 -0.01259 D236 -0.03502 D237 0.00127 D238 -0.02981 D239 0.01076 D240 -0.00758 D241 0.03534 D242 -0.00910 D243 0.00426 D244 0.00798 D245 -0.01705 D246 -0.00108 D247 -0.03336 D248 -0.05839 D249 -0.04242 D250 0.02244 D251 -0.00259 D252 0.01338 D253 0.08447 D254 0.05862 D255 0.06414 D256 0.02746 D257 0.02883 D258 0.05520 D259 -0.01216 D260 0.03338 D261 -0.01701 D262 -0.01301 D263 -0.01567 D264 -0.02029 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.43838 0.57695 -0.10739 -0.02161 -0.24613 DIIS coeff's: 0.35774 -0.04056 -0.34994 0.39257 Cosine: 0.431 > 0.410 Length: 0.374 GDIIS step was calculated using 9 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01047793 RMS(Int)= 0.00007831 Iteration 2 RMS(Cart)= 0.00009612 RMS(Int)= 0.00002756 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002756 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92713 0.00079 -0.00024 0.00070 0.00047 2.92760 R2 2.70897 -0.00049 -0.00007 0.00031 0.00024 2.70921 R3 2.90836 -0.00048 -0.00229 0.00078 -0.00155 2.90681 R4 2.08084 0.00009 0.00009 -0.00017 -0.00008 2.08076 R5 2.72238 0.00048 0.00018 0.00005 0.00027 2.72265 R6 2.89861 0.00079 0.00053 -0.00047 0.00006 2.89867 R7 2.06431 0.00019 0.00012 -0.00013 -0.00002 2.06430 R8 2.63234 -0.00032 -0.00032 -0.00002 -0.00034 2.63200 R9 2.89103 -0.00090 0.00025 0.00009 0.00030 2.89133 R10 2.70664 -0.00042 0.00015 -0.00019 -0.00003 2.70660 R11 2.06879 0.00099 0.00052 0.00005 0.00057 2.06936 R12 2.65017 0.00039 -0.00026 0.00010 -0.00012 2.65005 R13 2.67871 -0.00014 0.00012 0.00031 0.00043 2.67914 R14 2.07248 0.00012 -0.00003 -0.00004 -0.00007 2.07241 R15 2.07444 -0.00003 -0.00006 -0.00008 -0.00014 2.07430 R16 2.69902 0.00024 -0.00047 0.00008 -0.00040 2.69861 R17 2.94768 0.00020 -0.00051 0.00013 -0.00037 2.94730 R18 2.08334 -0.00004 0.00010 0.00009 0.00019 2.08353 R19 2.88471 -0.00151 -0.00123 0.00032 -0.00091 2.88379 R20 2.68839 0.00005 0.00164 -0.00069 0.00094 2.68933 R21 2.07120 0.00003 -0.00032 -0.00008 -0.00040 2.07080 R22 1.83412 0.00158 0.00149 -0.00005 0.00144 1.83556 R23 2.69093 -0.00006 0.00022 -0.00027 -0.00005 2.69088 R24 2.06270 -0.00015 0.00013 -0.00008 0.00005 2.06275 R25 2.64517 0.00159 -0.00065 0.00027 -0.00038 2.64479 R26 2.70182 0.00046 -0.00011 0.00011 -0.00001 2.70181 R27 2.88594 0.00049 0.00029 -0.00024 0.00007 2.88601 R28 2.68854 -0.00020 0.00001 0.00006 0.00007 2.68862 R29 2.07249 0.00019 0.00021 -0.00010 0.00011 2.07260 R30 1.83941 0.00008 0.00018 -0.00019 -0.00001 1.83940 R31 2.71444 0.00004 -0.00028 0.00006 -0.00022 2.71423 R32 2.67864 -0.00108 0.00001 0.00006 0.00007 2.67871 R33 2.90347 0.00023 -0.00022 0.00025 0.00003 2.90350 R34 2.07199 -0.00011 0.00008 0.00001 0.00009 2.07209 R35 2.91317 -0.00039 -0.00012 -0.00019 -0.00032 2.91285 R36 2.88396 -0.00020 -0.00043 0.00058 0.00015 2.88411 R37 2.07057 0.00026 0.00020 -0.00014 0.00006 2.07063 R38 2.87878 0.00040 -0.00023 0.00024 0.00001 2.87879 R39 2.68208 0.00016 0.00019 -0.00009 0.00010 2.68218 R40 2.08161 -0.00017 0.00001 -0.00003 -0.00002 2.08159 R41 1.83629 -0.00014 -0.00014 0.00010 -0.00005 1.83624 R42 2.91242 0.00050 0.00001 0.00006 0.00007 2.91250 R43 2.90386 0.00077 -0.00049 0.00061 0.00012 2.90397 R44 2.07065 0.00009 -0.00019 0.00008 -0.00012 2.07054 R45 2.72536 -0.00048 0.00012 0.00018 0.00030 2.72566 R46 2.88526 0.00040 -0.00020 0.00034 0.00013 2.88539 R47 2.66861 0.00021 0.00046 -0.00045 0.00001 2.66862 R48 2.08745 -0.00007 -0.00003 0.00007 0.00004 2.08749 R49 2.70465 -0.00004 0.00012 -0.00008 0.00003 2.70469 R50 2.08148 -0.00016 -0.00003 -0.00000 -0.00003 2.08144 R51 2.68947 0.00008 -0.00079 0.00062 -0.00017 2.68930 R52 2.07730 0.00006 0.00030 -0.00034 -0.00004 2.07726 R53 2.08457 -0.00031 0.00011 -0.00001 0.00010 2.08467 R54 1.83801 -0.00004 -0.00005 0.00001 -0.00003 1.83798 R55 2.72098 -0.00025 0.00002 0.00022 0.00024 2.72122 R56 2.87662 -0.00047 -0.00028 -0.00005 -0.00033 2.87629 R57 2.07780 0.00007 0.00014 -0.00008 0.00007 2.07787 R58 2.90878 0.00012 -0.00006 -0.00010 -0.00016 2.90863 R59 2.69277 -0.00027 -0.00018 -0.00003 -0.00021 2.69256 R60 2.07038 0.00014 0.00003 -0.00003 0.00000 2.07038 R61 2.92647 0.00011 -0.00043 0.00021 -0.00021 2.92626 R62 2.86343 -0.00038 -0.00032 -0.00010 -0.00042 2.86301 R63 2.06905 -0.00028 0.00006 -0.00015 -0.00009 2.06896 R64 2.88930 0.00045 -0.00007 -0.00003 -0.00011 2.88920 R65 2.71392 0.00055 0.00026 -0.00044 -0.00018 2.71374 R66 2.06541 -0.00013 0.00012 -0.00009 0.00002 2.06543 R67 1.83881 0.00004 -0.00010 0.00002 -0.00007 1.83873 R68 1.82955 -0.00009 -0.00015 0.00009 -0.00006 1.82949 R69 1.83029 -0.00001 -0.00016 -0.00012 -0.00028 1.83001 R70 2.64612 -0.00029 0.00024 -0.00020 0.00004 2.64616 R71 2.67574 -0.00095 -0.00009 -0.00025 -0.00033 2.67540 R72 2.08115 0.00020 0.00006 0.00011 0.00017 2.08132 R73 2.07693 -0.00004 0.00020 -0.00011 0.00010 2.07703 R74 2.89585 0.00030 -0.00020 0.00014 -0.00007 2.89578 R75 2.67500 -0.00201 -0.00020 0.00026 0.00006 2.67506 R76 2.07778 -0.00044 0.00013 0.00003 0.00016 2.07794 R77 1.83591 -0.00017 -0.00006 -0.00008 -0.00014 1.83577 R78 2.67303 -0.00090 0.00006 -0.00049 -0.00044 2.67260 R79 2.08747 0.00031 0.00012 0.00011 0.00023 2.08770 R80 2.71214 -0.00116 0.00002 0.00017 0.00019 2.71233 R81 2.07784 0.00019 0.00010 -0.00009 0.00000 2.07784 R82 2.07203 0.00012 0.00007 -0.00007 -0.00000 2.07202 R83 1.83799 -0.00059 -0.00012 0.00001 -0.00011 1.83788 R84 2.68771 0.00035 -0.00068 0.00046 -0.00022 2.68749 R85 2.07356 -0.00020 0.00011 -0.00000 0.00010 2.07366 R86 1.85309 -0.00042 -0.00011 0.00021 0.00009 1.85318 R87 1.83432 0.00152 0.00011 -0.00010 0.00001 1.83434 R88 1.84784 0.00007 -0.00001 -0.00001 -0.00002 1.84782 R89 1.83106 -0.00015 -0.00016 0.00013 -0.00003 1.83102 R90 1.83430 -0.00020 -0.00002 0.00003 0.00001 1.83431 A1 1.82201 0.00201 -0.00098 0.00082 -0.00011 1.82190 A2 1.98590 -0.00023 -0.00209 0.00173 -0.00050 1.98540 A3 1.92401 0.00006 0.00072 -0.00034 0.00041 1.92442 A4 1.93746 -0.00142 0.00053 -0.00003 0.00056 1.93801 A5 1.91201 0.00011 0.00095 -0.00156 -0.00063 1.91138 A6 1.88185 -0.00048 0.00092 -0.00070 0.00025 1.88210 A7 1.99025 -0.00071 0.00000 0.00169 0.00164 1.99190 A8 1.98495 0.00021 0.00159 -0.00170 -0.00012 1.98483 A9 1.89373 0.00032 -0.00160 0.00146 -0.00014 1.89359 A10 1.76791 -0.00082 0.00032 -0.00082 -0.00046 1.76746 A11 1.90812 0.00015 -0.00014 -0.00089 -0.00101 1.90711 A12 1.91528 0.00084 -0.00005 0.00007 0.00000 1.91528 A13 2.07336 -0.00508 -0.00024 -0.00084 -0.00108 2.07228 A14 1.98257 -0.00006 0.00126 -0.00129 -0.00002 1.98255 A15 1.89620 -0.00020 0.00057 -0.00095 -0.00021 1.89599 A16 1.86977 0.00002 -0.00005 -0.00015 -0.00015 1.86962 A17 1.91997 -0.00114 -0.00263 -0.00056 -0.00312 1.91684 A18 1.89452 0.00073 -0.00225 0.00161 -0.00070 1.89382 A19 1.89873 0.00072 0.00318 0.00150 0.00455 1.90328 A20 2.05410 0.00083 0.00012 0.00075 0.00079 2.05488 A21 2.00131 0.00249 -0.00057 -0.00029 -0.00086 2.00044 A22 1.87655 0.00023 0.00004 -0.00041 -0.00038 1.87617 A23 1.89512 -0.00171 0.00030 0.00033 0.00064 1.89576 A24 1.92948 -0.00111 0.00063 -0.00088 -0.00026 1.92922 A25 1.87702 -0.00024 -0.00080 0.00115 0.00036 1.87738 A26 1.88089 0.00020 0.00047 0.00014 0.00062 1.88151 A27 1.81454 0.00170 0.00005 0.00023 0.00028 1.81482 A28 1.97576 -0.00109 0.00056 -0.00049 0.00006 1.97583 A29 1.92561 -0.00031 -0.00042 0.00037 -0.00004 1.92557 A30 1.93593 -0.00013 0.00013 -0.00024 -0.00008 1.93585 A31 1.92044 -0.00011 -0.00015 0.00018 0.00002 1.92046 A32 1.89094 -0.00002 -0.00019 -0.00003 -0.00022 1.89071 A33 1.92416 0.00070 -0.00020 0.00067 0.00033 1.92449 A34 1.93085 -0.00099 -0.00293 -0.00044 -0.00331 1.92754 A35 1.91223 -0.00034 -0.00106 0.00101 0.00004 1.91227 A36 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3.00021 D143 0.87573 0.00018 0.00085 -0.00055 0.00029 0.87603 D144 -1.22566 0.00004 0.00141 -0.00104 0.00037 -1.22529 D145 -3.04432 -0.00017 0.00108 -0.00392 -0.00284 -3.04716 D146 1.13847 -0.00002 0.00121 -0.00392 -0.00271 1.13576 D147 -0.95894 -0.00015 0.00125 -0.00439 -0.00314 -0.96208 D148 -0.94000 -0.00008 0.00064 -0.00452 -0.00388 -0.94388 D149 -3.04039 0.00007 0.00077 -0.00453 -0.00376 -3.04415 D150 1.14538 -0.00007 0.00081 -0.00500 -0.00418 1.14120 D151 1.18344 -0.00015 0.00130 -0.00512 -0.00381 1.17963 D152 -0.91695 -0.00000 0.00143 -0.00513 -0.00369 -0.92064 D153 -3.01436 -0.00014 0.00148 -0.00560 -0.00412 -3.01848 D154 2.96504 -0.00031 0.00057 0.00264 0.00320 2.96824 D155 -1.12697 -0.00047 0.00135 0.00253 0.00388 -1.12309 D156 0.88822 -0.00042 0.00025 0.00322 0.00347 0.89169 D157 0.91186 0.00043 0.00032 0.00242 0.00274 0.91460 D158 3.10304 0.00026 0.00109 0.00231 0.00341 3.10645 D159 -1.16496 0.00031 -0.00000 0.00300 0.00300 -1.16196 D160 -1.19456 0.00006 -0.00113 0.00434 0.00321 -1.19135 D161 0.99661 -0.00010 -0.00036 0.00424 0.00389 1.00050 D162 3.01181 -0.00006 -0.00145 0.00492 0.00347 3.01528 D163 0.98356 0.00001 0.00263 -0.00252 0.00011 0.98367 D164 3.08237 0.00006 0.00361 -0.00342 0.00019 3.08256 D165 -1.12721 -0.00012 0.00342 -0.00321 0.00021 -1.12700 D166 -1.05615 -0.00017 0.00142 -0.00223 -0.00079 -1.05695 D167 3.03017 -0.00060 0.00157 -0.00230 -0.00072 3.02944 D168 1.02597 -0.00008 0.00101 -0.00167 -0.00066 1.02531 D169 3.10274 -0.00013 0.00028 -0.00058 -0.00029 3.10244 D170 0.90587 -0.00056 0.00042 -0.00065 -0.00022 0.90565 D171 -1.09833 -0.00003 -0.00014 -0.00002 -0.00016 -1.09849 D172 0.96720 -0.00003 0.00078 -0.00124 -0.00046 0.96674 D173 -1.22966 -0.00046 0.00093 -0.00132 -0.00039 -1.23006 D174 3.04932 0.00007 0.00037 -0.00069 -0.00033 3.04899 D175 -2.77156 -0.00024 -0.00287 0.00358 0.00071 -2.77084 D176 -0.66937 0.00015 -0.00175 0.00220 0.00044 -0.66893 D177 1.45015 -0.00003 -0.00242 0.00298 0.00056 1.45071 D178 -1.55773 -0.00011 -0.00136 -0.00204 -0.00340 -1.56113 D179 2.67533 0.00005 -0.00136 -0.00174 -0.00309 2.67224 D180 0.60967 0.00006 -0.00096 -0.00216 -0.00312 0.60655 D181 -2.86038 0.00099 -0.00471 0.01118 0.00647 -2.85392 D182 -0.75734 0.00044 -0.00465 0.01054 0.00589 -0.75145 D183 1.33880 0.00105 -0.00390 0.01002 0.00613 1.34493 D184 1.00344 -0.00027 -0.00106 0.00326 0.00221 1.00564 D185 -3.10731 0.00064 -0.00127 0.00399 0.00271 -3.10460 D186 -1.06886 -0.00002 -0.00093 0.00334 0.00241 -1.06645 D187 0.92698 0.00038 0.00236 -0.00145 0.00091 0.92789 D188 3.04185 0.00017 0.00186 -0.00080 0.00106 3.04291 D189 -1.21318 0.00001 0.00132 -0.00070 0.00062 -1.21256 D190 -1.20441 0.00001 0.00247 -0.00076 0.00171 -1.20270 D191 0.91046 -0.00019 0.00197 -0.00011 0.00186 0.91232 D192 2.93862 -0.00035 0.00144 -0.00002 0.00142 2.94004 D193 3.02523 0.00044 0.00209 -0.00038 0.00170 3.02693 D194 -1.14309 0.00024 0.00159 0.00027 0.00186 -1.14123 D195 0.88507 0.00007 0.00105 0.00037 0.00142 0.88649 D196 -0.88248 -0.00026 -0.00120 0.00171 0.00052 -0.88196 D197 -3.07264 0.00047 -0.00037 0.00081 0.00044 -3.07219 D198 1.15427 0.00045 -0.00095 0.00124 0.00029 1.15456 D199 -3.07958 -0.00078 -0.00076 0.00071 -0.00004 -3.07962 D200 1.01344 -0.00005 0.00007 -0.00019 -0.00011 1.01333 D201 -1.04284 -0.00007 -0.00051 0.00024 -0.00026 -1.04310 D202 1.18946 -0.00041 -0.00093 0.00099 0.00006 1.18952 D203 -1.00070 0.00032 -0.00010 0.00009 -0.00001 -1.00072 D204 -3.05699 0.00031 -0.00068 0.00052 -0.00017 -3.05715 D205 -1.35173 -0.00014 -0.00579 -0.00643 -0.01222 -1.36395 D206 0.83031 0.00003 -0.00604 -0.00567 -0.01173 0.81859 D207 2.88299 -0.00011 -0.00531 -0.00642 -0.01173 2.87126 D208 -0.92806 -0.00015 -0.00183 -0.00025 -0.00207 -0.93013 D209 -3.12084 -0.00089 -0.00203 0.00008 -0.00194 -3.12278 D210 1.11297 -0.00037 -0.00253 0.00005 -0.00247 1.11050 D211 -2.98929 0.00035 -0.00214 0.00008 -0.00206 -2.99135 D212 1.10111 -0.00039 -0.00234 0.00041 -0.00193 1.09919 D213 -0.94826 0.00013 -0.00284 0.00038 -0.00246 -0.95072 D214 1.19191 0.00020 -0.00281 0.00076 -0.00206 1.18985 D215 -1.00087 -0.00054 -0.00301 0.00109 -0.00192 -1.00279 D216 -3.05024 -0.00002 -0.00352 0.00106 -0.00245 -3.05270 D217 1.22181 -0.00044 0.00133 0.00139 0.00272 1.22454 D218 -0.89164 -0.00003 0.00190 0.00097 0.00288 -0.88876 D219 -2.96441 -0.00005 0.00191 0.00080 0.00271 -2.96170 D220 -2.95600 -0.00041 0.00107 0.00137 0.00244 -2.95356 D221 1.21373 -0.00000 0.00165 0.00095 0.00260 1.21633 D222 -0.85903 -0.00002 0.00166 0.00078 0.00243 -0.85660 D223 -0.85782 -0.00038 0.00176 0.00075 0.00250 -0.85532 D224 -2.97127 0.00003 0.00233 0.00033 0.00266 -2.96861 D225 1.23914 0.00001 0.00235 0.00015 0.00250 1.24164 D226 0.99799 -0.00005 -0.00010 0.00251 0.00240 1.00039 D227 -3.10244 -0.00031 0.00003 0.00186 0.00188 -3.10055 D228 -1.03855 0.00005 0.00040 0.00244 0.00284 -1.03571 D229 -3.11111 -0.00023 -0.00055 0.00294 0.00239 -3.10871 D230 -0.92834 -0.00049 -0.00042 0.00230 0.00188 -0.92647 D231 1.13554 -0.00014 -0.00005 0.00288 0.00283 1.13837 D232 -1.07723 -0.00003 0.00028 0.00232 0.00260 -1.07463 D233 1.10553 -0.00029 0.00041 0.00168 0.00209 1.10762 D234 -3.11377 0.00007 0.00078 0.00226 0.00304 -3.11073 D235 1.41060 0.00005 -0.00255 -0.00085 -0.00341 1.40719 D236 -0.75055 0.00056 -0.00255 -0.00047 -0.00301 -0.75356 D237 -2.82854 -0.00007 -0.00267 -0.00083 -0.00350 -2.83204 D238 -0.99509 0.00037 -0.00074 0.00193 0.00119 -0.99390 D239 1.10107 -0.00020 -0.00065 0.00220 0.00156 1.10263 D240 -3.08414 0.00007 -0.00074 0.00215 0.00141 -3.08273 D241 3.07167 -0.00047 0.00165 -0.00083 0.00082 3.07249 D242 0.99816 0.00022 0.00238 -0.00154 0.00084 0.99900 D243 -1.10428 -0.00007 0.00242 -0.00152 0.00090 -1.10337 D244 0.90892 -0.00012 0.00193 -0.00469 -0.00276 0.90616 D245 -1.25968 0.00021 0.00148 -0.00470 -0.00322 -1.26290 D246 2.94580 -0.00001 0.00148 -0.00451 -0.00303 2.94277 D247 3.10788 0.00042 0.00108 -0.00391 -0.00283 3.10505 D248 0.93927 0.00075 0.00064 -0.00392 -0.00328 0.93599 D249 -1.13843 0.00052 0.00064 -0.00373 -0.00309 -1.14152 D250 -1.14993 -0.00025 0.00183 -0.00408 -0.00224 -1.15218 D251 2.96465 0.00008 0.00139 -0.00409 -0.00270 2.96195 D252 0.88695 -0.00014 0.00139 -0.00390 -0.00251 0.88444 D253 1.44093 -0.00099 0.00232 0.00789 0.01021 1.45114 D254 -0.74088 -0.00064 0.00344 0.00659 0.01003 -0.73086 D255 -2.76551 -0.00078 0.00271 0.00706 0.00977 -2.75574 D256 1.79478 -0.00028 -0.00586 0.00785 0.00198 1.79676 D257 -0.35373 -0.00041 -0.00587 0.00866 0.00279 -0.35094 D258 -2.43024 -0.00071 -0.00572 0.00787 0.00216 -2.42808 D259 -2.98079 0.00015 -0.00467 -0.00233 -0.00700 -2.98779 D260 -0.88170 -0.00047 -0.00501 -0.00238 -0.00740 -0.88910 D261 1.22620 0.00020 -0.00481 -0.00229 -0.00710 1.21910 D262 1.06743 0.00017 0.00124 -0.00250 -0.00126 1.06618 D263 -3.05596 0.00023 0.00155 -0.00209 -0.00055 -3.05650 D264 -0.97887 0.00028 0.00165 -0.00256 -0.00090 -0.97977 Item Value Threshold Converged? Maximum Force 0.005081 0.002500 NO RMS Force 0.000726 0.001667 YES Maximum Displacement 0.053021 0.010000 NO RMS Displacement 0.010486 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068172 0.814742 -1.591585 2 6 0 0.732101 -0.508021 -1.491880 3 8 0 -0.886159 0.825805 -0.414243 4 6 0 0.817060 2.070798 -1.660828 5 8 0 1.976433 -0.499693 -2.218083 6 6 0 0.021327 -1.708804 -2.128910 7 6 0 -1.952463 1.719396 -0.348162 8 6 0 2.086707 1.880014 -2.493040 9 8 0 0.041344 3.148274 -2.198148 10 6 0 2.816819 0.611794 -2.060201 11 8 0 -1.241735 -2.015846 -1.562882 12 8 0 -2.975170 0.986830 0.327656 13 6 0 -1.607530 3.032081 0.420196 14 8 0 2.911024 3.037443 -2.414495 15 8 0 3.226327 0.843094 -0.716161 16 6 0 -1.360999 -3.209814 -0.842470 17 6 0 -4.240787 1.637046 0.467592 18 6 0 -2.797073 3.480619 1.266464 19 8 0 -0.460002 2.841139 1.239312 20 6 0 4.018185 -0.172432 -0.080043 21 8 0 -1.132508 -3.069500 0.549451 22 6 0 -2.781236 -3.749386 -1.071622 23 6 0 -4.104552 3.170273 0.548897 24 6 0 -5.228853 1.174271 -0.599588 25 8 0 -2.652627 4.868055 1.528586 26 6 0 3.780332 -0.018117 1.434880 27 6 0 5.507498 0.001705 -0.416375 28 6 0 -2.039308 -2.191779 1.247819 29 6 0 -3.771984 -2.763166 -0.457484 30 8 0 -3.020110 -3.936049 -2.450870 31 8 0 -5.159138 3.745669 1.326886 32 8 0 -5.606707 -0.160317 -0.281218 33 8 0 4.635232 -0.917766 2.165223 34 6 0 2.351487 -0.308639 1.871556 35 6 0 6.374256 -0.925385 0.454432 36 8 0 5.772693 -0.179998 -1.804478 37 6 0 -3.507898 -2.638173 1.043236 38 6 0 -1.668086 -2.257742 2.715195 39 8 0 -5.124815 -3.132759 -0.766494 40 6 0 6.009044 -0.774757 1.935013 41 8 0 1.957398 -1.581954 1.394329 42 8 0 7.759534 -0.730169 0.238184 43 8 0 -4.421190 -1.779547 1.698095 44 8 0 -0.403856 -1.609236 2.918320 45 8 0 6.517321 0.491539 2.335858 46 1 0 -0.710653 0.805226 -2.485749 47 1 0 0.931288 -0.713905 -0.437733 48 1 0 1.108043 2.317111 -0.634274 49 1 0 0.696389 -2.569759 -2.053165 50 1 0 -0.135639 -1.498165 -3.194684 51 1 0 -2.289083 1.989707 -1.362683 52 1 0 1.819537 1.770014 -3.550084 53 1 0 0.679002 3.787785 -2.555793 54 1 0 3.689110 0.408529 -2.684134 55 1 0 -1.409262 3.805947 -0.331294 56 1 0 3.370475 2.970204 -1.559023 57 1 0 -0.611324 -3.938073 -1.174042 58 1 0 -4.625960 1.307662 1.439072 59 1 0 -2.780719 2.903911 2.204821 60 1 0 -0.322353 3.689427 1.692807 61 1 0 3.666244 -1.161280 -0.394420 62 1 0 -2.851173 -4.710935 -0.532368 63 1 0 -4.086489 3.631994 -0.450946 64 1 0 -4.761848 1.234673 -1.592857 65 1 0 -6.113156 1.833783 -0.596076 66 1 0 -3.484646 5.141439 1.951655 67 1 0 4.017613 1.018359 1.714972 68 1 0 5.786066 1.040522 -0.207582 69 1 0 -1.921848 -1.165032 0.886313 70 1 0 -3.631855 -1.788014 -0.930821 71 1 0 -3.988997 -3.935600 -2.540420 72 1 0 -5.904400 3.949191 0.743427 73 1 0 -6.021022 -0.599914 -1.038119 74 1 0 2.327341 -0.267542 2.971910 75 1 0 1.697776 0.490659 1.494941 76 1 0 6.156094 -1.968100 0.181917 77 1 0 5.779529 -1.134161 -1.986788 78 1 0 -3.622916 -3.638399 1.498011 79 1 0 -1.615571 -3.310869 3.026908 80 1 0 -2.450857 -1.749789 3.290948 81 1 0 -5.384281 -3.835791 -0.146575 82 1 0 6.479740 -1.573566 2.521946 83 1 0 1.060183 -1.754878 1.750411 84 1 0 8.023208 0.025803 0.787019 85 1 0 -4.828469 -1.198118 1.025636 86 1 0 -0.123162 -1.785663 3.828772 87 1 0 6.366491 0.576351 3.290985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1012739 0.0473405 0.0408984 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6954.2513495330 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33328940 A.U. after 10 cycles Convg = 0.2054D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004682439 RMS 0.000703025 Step number 77 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 9.88D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -121.12530 0.00191 0.00225 0.00270 0.00322 Eigenvalues --- 0.00340 0.00387 0.00438 0.00483 0.00504 Eigenvalues --- 0.00598 0.00667 0.00696 0.00701 0.00776 Eigenvalues --- 0.00853 0.00960 0.01059 0.01139 0.01147 Eigenvalues --- 0.01234 0.01309 0.01316 0.01334 0.01370 Eigenvalues --- 0.01397 0.01460 0.01544 0.01567 0.01798 Eigenvalues --- 0.01978 0.02325 0.02528 0.02674 0.02834 Eigenvalues --- 0.02976 0.03029 0.03089 0.03151 0.03323 Eigenvalues --- 0.03425 0.03673 0.04129 0.04218 0.04284 Eigenvalues --- 0.04368 0.04476 0.04553 0.04588 0.04618 Eigenvalues --- 0.04655 0.04704 0.04796 0.04846 0.04863 Eigenvalues --- 0.04911 0.04965 0.05041 0.05057 0.05106 Eigenvalues --- 0.05212 0.05256 0.05273 0.05315 0.05457 Eigenvalues --- 0.05559 0.05610 0.05674 0.05788 0.05904 Eigenvalues --- 0.05907 0.05984 0.06009 0.06061 0.06123 Eigenvalues --- 0.06216 0.06292 0.06399 0.06483 0.06532 Eigenvalues --- 0.06615 0.06682 0.06768 0.06887 0.06941 Eigenvalues --- 0.06976 0.07051 0.07131 0.07181 0.07295 Eigenvalues --- 0.07327 0.07414 0.07595 0.07690 0.08056 Eigenvalues --- 0.08174 0.08357 0.08660 0.08995 0.09119 Eigenvalues --- 0.09394 0.09807 0.10294 0.10491 0.10864 Eigenvalues --- 0.10997 0.11126 0.11241 0.11401 0.11663 Eigenvalues --- 0.11720 0.11978 0.12608 0.13263 0.13676 Eigenvalues --- 0.13830 0.13915 0.14081 0.14802 0.14910 Eigenvalues --- 0.15565 0.15686 0.15845 0.15989 0.16024 Eigenvalues --- 0.16029 0.16081 0.16102 0.16143 0.16238 Eigenvalues --- 0.16364 0.16375 0.16540 0.16643 0.17053 Eigenvalues --- 0.17089 0.17234 0.17382 0.17670 0.18083 Eigenvalues --- 0.18237 0.18572 0.18917 0.19072 0.19460 Eigenvalues --- 0.19856 0.19916 0.20023 0.20286 0.20684 Eigenvalues --- 0.21162 0.21436 0.21862 0.22469 0.22510 Eigenvalues --- 0.23812 0.23940 0.24545 0.25543 0.25701 Eigenvalues --- 0.26111 0.26264 0.26643 0.26737 0.26940 Eigenvalues --- 0.27048 0.27126 0.27158 0.27513 0.27693 Eigenvalues --- 0.27778 0.27876 0.28264 0.28480 0.29128 Eigenvalues --- 0.29395 0.30308 0.31940 0.32608 0.33910 Eigenvalues --- 0.34026 0.34192 0.34214 0.34261 0.34267 Eigenvalues --- 0.34296 0.34320 0.34325 0.34328 0.34370 Eigenvalues --- 0.34397 0.34411 0.34437 0.34472 0.34499 Eigenvalues --- 0.34526 0.34545 0.34581 0.34603 0.34625 Eigenvalues --- 0.34639 0.34693 0.34761 0.34802 0.34910 Eigenvalues --- 0.34931 0.35304 0.36353 0.36640 0.37684 Eigenvalues --- 0.37767 0.38038 0.38072 0.38573 0.38831 Eigenvalues --- 0.39067 0.39176 0.39701 0.40086 0.40617 Eigenvalues --- 0.40960 0.41198 0.41243 0.41389 0.41597 Eigenvalues --- 0.41789 0.41870 0.42137 0.42174 0.42551 Eigenvalues --- 0.42790 0.43537 0.43902 0.46963 0.49329 Eigenvalues --- 0.50194 0.51006 0.51089 0.51141 0.51191 Eigenvalues --- 0.51243 0.51368 0.51385 0.51423 0.51474 Eigenvalues --- 0.51578 0.51805 0.51859 0.53554 0.55676 Eigenvalues --- 0.69315 0.87772 2.55884 7.02720 15.39120 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 121.125303 Eigenvector: 1 R1 -0.03108 R2 0.03357 R3 -0.01276 R4 -0.01707 R5 -0.00433 R6 -0.03521 R7 -0.01377 R8 0.01517 R9 0.02602 R10 0.01139 R11 -0.01818 R12 -0.06541 R13 0.01658 R14 -0.00637 R15 -0.00364 R16 -0.03602 R17 -0.00753 R18 0.01531 R19 0.06661 R20 0.03039 R21 -0.00977 R22 -0.00347 R23 -0.03213 R24 0.02074 R25 -0.10148 R26 -0.03493 R27 -0.04070 R28 0.00967 R29 -0.01272 R30 0.00305 R31 -0.02484 R32 0.07686 R33 -0.01319 R34 0.01055 R35 0.01766 R36 0.01963 R37 -0.01754 R38 -0.04095 R39 -0.00507 R40 0.01157 R41 0.00438 R42 -0.03582 R43 -0.07430 R44 -0.00779 R45 0.03971 R46 -0.03213 R47 -0.00322 R48 0.00643 R49 0.00685 R50 0.01270 R51 -0.01719 R52 -0.00389 R53 0.02520 R54 0.00079 R55 0.01932 R56 0.01561 R57 -0.00213 R58 -0.01492 R59 0.02339 R60 -0.00702 R61 -0.02358 R62 0.02247 R63 0.01671 R64 -0.02625 R65 -0.04453 R66 0.01183 R67 -0.00506 R68 0.00288 R69 -0.01566 R70 0.01901 R71 0.06134 R72 -0.01210 R73 0.00548 R74 -0.03274 R75 0.15181 R76 0.03698 R77 0.00744 R78 0.06303 R79 -0.01711 R80 0.08051 R81 -0.01283 R82 -0.00645 R83 0.04094 R84 -0.02480 R85 0.01619 R86 0.02908 R87 -0.11071 R88 -0.00495 R89 0.00707 R90 0.01385 A1 -0.10890 A2 -0.00269 A3 0.01210 A4 0.09077 A5 -0.01326 A6 0.01948 A7 0.04012 A8 0.02013 A9 -0.01840 A10 0.03438 A11 -0.00934 A12 -0.06904 A13 0.23410 A14 0.00498 A15 0.01864 A16 -0.02064 A17 0.01611 A18 -0.02236 A19 0.00219 A20 -0.04648 A21 -0.09607 A22 -0.03325 A23 0.10314 A24 0.03975 A25 -0.00073 A26 -0.00666 A27 -0.07679 A28 0.02488 A29 0.02287 A30 0.01736 A31 -0.01195 A32 0.02023 A33 -0.02487 A34 -0.00141 A35 0.02842 A36 0.02733 A37 -0.00877 A38 -0.01972 A39 0.00420 A40 0.04336 A41 -0.16831 A42 0.00481 A43 0.12984 A44 -0.01316 A45 -0.00102 A46 0.11985 A47 0.01346 A48 -0.00463 A49 0.01309 A50 -0.00449 A51 -0.04094 A52 0.03176 A53 0.00688 A54 0.02565 A55 -0.22710 A56 -0.04343 A57 0.00683 A58 0.03483 A59 -0.00605 A60 0.00903 A61 -0.00140 A62 -0.01741 A63 0.14108 A64 -0.05325 A65 -0.14280 A66 0.05321 A67 0.02351 A68 0.00869 A69 0.00447 A70 -0.01096 A71 -0.00443 A72 -0.00458 A73 0.00661 A74 0.00356 A75 0.07101 A76 -0.07088 A77 -0.00380 A78 0.03203 A79 -0.04599 A80 0.01904 A81 0.00061 A82 -0.01957 A83 0.01506 A84 0.00009 A85 -0.00426 A86 0.00016 A87 0.00802 A88 0.02199 A89 0.01465 A90 -0.02052 A91 -0.02870 A92 0.00646 A93 0.00589 A94 0.14246 A95 -0.00740 A96 -0.06237 A97 -0.06092 A98 -0.01639 A99 0.00310 A100 -0.01871 A101 -0.01772 A102 -0.08080 A103 0.02975 A104 0.06244 A105 -0.00682 A106 0.01491 A107 -0.00284 A108 -0.05438 A109 0.01431 A110 0.04438 A111 -0.01067 A112 0.01016 A113 -0.02816 A114 0.05889 A115 -0.01521 A116 -0.03211 A117 0.01778 A118 -0.00094 A119 0.04749 A120 0.01369 A121 -0.01171 A122 -0.06790 A123 -0.01884 A124 0.03680 A125 0.00607 A126 -0.01275 A127 -0.15769 A128 -0.01391 A129 -0.01138 A130 0.04381 A131 -0.01385 A132 -0.00422 A133 -0.00898 A134 -0.00330 A135 0.02721 A136 -0.09170 A137 0.00453 A138 0.07742 A139 -0.05893 A140 0.04149 A141 0.01823 A142 0.01109 A143 0.04459 A144 -0.00206 A145 -0.06636 A146 0.00558 A147 0.00848 A148 0.09297 A149 -0.00034 A150 -0.01237 A151 -0.02148 A152 -0.06132 A153 0.00300 A154 -0.07505 A155 -0.03219 A156 0.01282 A157 0.01463 A158 0.04197 A159 -0.01150 A160 -0.02865 A161 0.00023 A162 0.23949 A163 -0.03041 A164 -0.05307 A165 -0.04716 D1 -0.05802 D2 -0.14506 D3 -0.05651 D4 -0.02077 D5 -0.10781 D6 -0.01926 D7 0.01156 D8 -0.07548 D9 0.01307 D10 0.01757 D11 0.03847 D12 -0.03331 D13 -0.01283 D14 0.02491 D15 0.02609 D16 -0.09060 D17 -0.05285 D18 -0.05168 D19 -0.04071 D20 -0.00296 D21 -0.00179 D22 0.01534 D23 0.08342 D24 0.01849 D25 0.05734 D26 0.09623 D27 0.06823 D28 -0.02413 D29 0.01476 D30 -0.01324 D31 -0.00348 D32 0.03541 D33 0.00741 D34 -0.09604 D35 -0.11093 D36 -0.05067 D37 0.05182 D38 0.03551 D39 0.04345 D40 0.01234 D41 -0.00398 D42 0.00397 D43 0.01366 D44 -0.00265 D45 0.00529 D46 -0.02156 D47 0.00787 D48 -0.00848 D49 0.00046 D50 0.08661 D51 -0.01007 D52 0.19270 D53 0.11011 D54 0.12359 D55 -0.02034 D56 -0.01278 D57 -0.04136 D58 0.08637 D59 0.04038 D60 0.05347 D61 0.01698 D62 -0.02902 D63 -0.01593 D64 0.02591 D65 -0.02009 D66 -0.00699 D67 -0.01171 D68 0.08648 D69 0.01384 D70 -0.01236 D71 0.08582 D72 0.01318 D73 -0.02643 D74 0.07175 D75 -0.00089 D76 0.00193 D77 0.01557 D78 0.02359 D79 -0.05162 D80 -0.00824 D81 0.05220 D82 0.00438 D83 -0.02630 D84 -0.00295 D85 -0.00602 D86 -0.09696 D87 -0.02966 D88 0.00099 D89 -0.00187 D90 -0.00611 D91 0.01523 D92 0.01237 D93 0.00814 D94 0.01157 D95 0.00871 D96 0.00448 D97 0.00775 D98 -0.01694 D99 0.00098 D100 0.09413 D101 0.05162 D102 0.07706 D103 -0.04065 D104 -0.01607 D105 -0.01637 D106 0.03496 D107 0.02641 D108 0.04475 D109 -0.01777 D110 -0.02632 D111 -0.00798 D112 -0.01115 D113 -0.01970 D114 -0.00136 D115 0.02223 D116 0.03555 D117 0.03208 D118 -0.03655 D119 -0.02323 D120 -0.02670 D121 -0.01921 D122 -0.00589 D123 -0.00936 D124 -0.00810 D125 -0.01749 D126 0.02102 D127 -0.03089 D128 -0.04027 D129 -0.00176 D130 -0.03267 D131 -0.04206 D132 -0.00354 D133 -0.01839 D134 -0.00489 D135 -0.01059 D136 -0.00973 D137 0.00377 D138 -0.00193 D139 -0.00736 D140 0.00614 D141 0.00044 D142 0.00494 D143 -0.00614 D144 -0.00189 D145 0.02202 D146 0.00975 D147 0.02143 D148 -0.00228 D149 -0.01455 D150 -0.00286 D151 0.01160 D152 -0.00067 D153 0.01102 D154 0.03491 D155 0.05007 D156 0.04078 D157 -0.02892 D158 -0.01377 D159 -0.02305 D160 -0.00487 D161 0.01028 D162 0.00100 D163 0.00120 D164 -0.01747 D165 0.00745 D166 0.00455 D167 0.04754 D168 0.00253 D169 0.00155 D170 0.04454 D171 -0.00047 D172 -0.00587 D173 0.03712 D174 -0.00789 D175 0.01318 D176 -0.00417 D177 -0.00131 D178 0.01024 D179 -0.00712 D180 -0.00159 D181 -0.07517 D182 -0.02915 D183 -0.07621 D184 0.02547 D185 -0.04438 D186 0.00391 D187 -0.02980 D188 -0.01493 D189 -0.00264 D190 -0.00041 D191 0.01447 D192 0.02676 D193 -0.03306 D194 -0.01819 D195 -0.00590 D196 0.02077 D197 -0.03311 D198 -0.03242 D199 0.06093 D200 0.00705 D201 0.00774 D202 0.03001 D203 -0.02387 D204 -0.02318 D205 0.01141 D206 0.00018 D207 0.01613 D208 0.01453 D209 0.06047 D210 0.02587 D211 -0.02060 D212 0.02534 D213 -0.00926 D214 -0.01078 D215 0.03516 D216 0.00057 D217 0.04106 D218 0.01015 D219 0.01388 D220 0.02460 D221 -0.00631 D222 -0.00258 D223 0.02588 D224 -0.00503 D225 -0.00130 D226 0.00994 D227 0.02921 D228 0.00343 D229 0.01483 D230 0.03410 D231 0.00832 D232 0.00720 D233 0.02647 D234 0.00069 D235 -0.01257 D236 -0.03502 D237 0.00128 D238 -0.02984 D239 0.01074 D240 -0.00759 D241 0.03534 D242 -0.00910 D243 0.00425 D244 0.00799 D245 -0.01705 D246 -0.00108 D247 -0.03332 D248 -0.05837 D249 -0.04240 D250 0.02244 D251 -0.00260 D252 0.01337 D253 0.08445 D254 0.05859 D255 0.06409 D256 0.02742 D257 0.02879 D258 0.05519 D259 -0.01216 D260 0.03338 D261 -0.01701 D262 -0.01301 D263 -0.01567 D264 -0.02030 Cosine: -0.652 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.60778 -1.08183 0.34511 0.00732 0.06483 DIIS coeff's: -0.28509 0.31152 -0.04440 -0.36139 0.43616 Cosine: 0.096 > 0.000 Length: 0.284 GDIIS step was calculated using 10 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01617779 RMS(Int)= 0.00004472 Iteration 2 RMS(Cart)= 0.00016609 RMS(Int)= 0.00002926 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002926 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92760 0.00063 0.00002 0.00035 0.00037 2.92797 R2 2.70921 -0.00049 -0.00006 0.00031 0.00025 2.70946 R3 2.90681 -0.00028 -0.00181 0.00128 -0.00056 2.90624 R4 2.08076 0.00011 0.00010 -0.00008 0.00002 2.08078 R5 2.72265 0.00051 0.00029 -0.00016 0.00017 2.72282 R6 2.89867 0.00076 0.00049 -0.00057 -0.00008 2.89859 R7 2.06430 0.00017 0.00004 -0.00009 -0.00005 2.06425 R8 2.63200 -0.00019 -0.00050 0.00075 0.00025 2.63225 R9 2.89133 -0.00092 0.00061 -0.00065 -0.00008 2.89126 R10 2.70660 -0.00058 0.00043 -0.00087 -0.00044 2.70616 R11 2.06936 0.00085 0.00047 -0.00028 0.00019 2.06955 R12 2.65005 0.00058 -0.00045 0.00042 0.00001 2.65006 R13 2.67914 -0.00011 0.00058 -0.00015 0.00043 2.67957 R14 2.07241 0.00013 -0.00013 0.00007 -0.00006 2.07235 R15 2.07430 -0.00001 -0.00011 0.00004 -0.00007 2.07423 R16 2.69861 0.00033 -0.00071 0.00026 -0.00046 2.69816 R17 2.94730 0.00019 -0.00052 0.00026 -0.00025 2.94705 R18 2.08353 -0.00010 0.00014 -0.00005 0.00009 2.08362 R19 2.88379 -0.00139 -0.00132 0.00057 -0.00076 2.88304 R20 2.68933 0.00010 0.00107 0.00007 0.00114 2.69048 R21 2.07080 0.00004 -0.00013 -0.00006 -0.00019 2.07061 R22 1.83556 0.00117 0.00161 -0.00061 0.00100 1.83656 R23 2.69088 -0.00004 -0.00006 -0.00021 -0.00028 2.69060 R24 2.06275 -0.00016 0.00012 -0.00002 0.00010 2.06285 R25 2.64479 0.00160 -0.00073 0.00024 -0.00049 2.64430 R26 2.70181 0.00049 -0.00016 0.00020 0.00003 2.70184 R27 2.88601 0.00059 0.00029 -0.00015 0.00015 2.88615 R28 2.68862 -0.00012 0.00011 0.00029 0.00041 2.68902 R29 2.07260 0.00015 0.00027 -0.00022 0.00005 2.07266 R30 1.83940 0.00012 0.00002 0.00002 0.00004 1.83944 R31 2.71423 0.00012 -0.00039 0.00016 -0.00023 2.71399 R32 2.67871 -0.00099 0.00003 -0.00003 -0.00000 2.67871 R33 2.90350 0.00031 -0.00016 0.00047 0.00030 2.90380 R34 2.07209 -0.00012 0.00015 -0.00005 0.00010 2.07218 R35 2.91285 -0.00032 -0.00027 -0.00004 -0.00032 2.91253 R36 2.88411 -0.00022 -0.00029 0.00034 0.00005 2.88417 R37 2.07063 0.00025 0.00018 -0.00019 -0.00001 2.07062 R38 2.87879 0.00045 -0.00023 0.00001 -0.00022 2.87857 R39 2.68218 0.00016 0.00023 -0.00003 0.00020 2.68238 R40 2.08159 -0.00017 -0.00003 -0.00000 -0.00003 2.08156 R41 1.83624 -0.00013 -0.00016 0.00010 -0.00006 1.83618 R42 2.91250 0.00038 -0.00003 -0.00022 -0.00025 2.91225 R43 2.90397 0.00077 -0.00027 0.00018 -0.00009 2.90388 R44 2.07054 0.00012 -0.00026 0.00020 -0.00007 2.07047 R45 2.72566 -0.00043 0.00037 0.00007 0.00044 2.72610 R46 2.88539 0.00039 -0.00008 0.00004 -0.00004 2.88535 R47 2.66862 0.00023 0.00039 -0.00013 0.00026 2.66888 R48 2.08749 -0.00008 0.00003 -0.00004 -0.00001 2.08749 R49 2.70469 -0.00002 0.00008 0.00001 0.00009 2.70478 R50 2.08144 -0.00017 0.00000 -0.00001 -0.00001 2.08144 R51 2.68930 0.00014 -0.00074 0.00049 -0.00025 2.68904 R52 2.07726 0.00006 0.00022 -0.00024 -0.00001 2.07724 R53 2.08467 -0.00035 0.00022 -0.00014 0.00008 2.08475 R54 1.83798 -0.00001 -0.00008 0.00008 0.00000 1.83798 R55 2.72122 -0.00025 0.00016 0.00014 0.00030 2.72152 R56 2.87629 -0.00050 -0.00043 0.00023 -0.00020 2.87609 R57 2.07787 0.00006 0.00013 -0.00010 0.00004 2.07791 R58 2.90863 0.00012 -0.00012 -0.00028 -0.00040 2.90822 R59 2.69256 -0.00020 -0.00037 0.00049 0.00012 2.69268 R60 2.07038 0.00017 -0.00004 0.00016 0.00012 2.07050 R61 2.92626 0.00013 -0.00061 0.00014 -0.00046 2.92580 R62 2.86301 -0.00025 -0.00039 0.00017 -0.00023 2.86278 R63 2.06896 -0.00025 -0.00001 -0.00007 -0.00008 2.06888 R64 2.88920 0.00047 -0.00016 0.00050 0.00035 2.88954 R65 2.71374 0.00065 0.00017 -0.00017 -0.00000 2.71374 R66 2.06543 -0.00014 0.00012 -0.00010 0.00002 2.06545 R67 1.83873 0.00007 -0.00014 0.00006 -0.00008 1.83866 R68 1.82949 -0.00006 -0.00016 0.00014 -0.00002 1.82947 R69 1.83001 0.00016 -0.00029 0.00033 0.00003 1.83005 R70 2.64616 -0.00035 0.00015 -0.00052 -0.00036 2.64580 R71 2.67540 -0.00087 -0.00021 0.00049 0.00027 2.67568 R72 2.08132 0.00016 0.00019 -0.00011 0.00008 2.08140 R73 2.07703 -0.00006 0.00023 -0.00021 0.00002 2.07705 R74 2.89578 0.00037 -0.00027 0.00017 -0.00010 2.89567 R75 2.67506 -0.00202 -0.00012 0.00042 0.00029 2.67535 R76 2.07794 -0.00045 0.00025 0.00007 0.00031 2.07825 R77 1.83577 -0.00012 -0.00009 0.00006 -0.00003 1.83574 R78 2.67260 -0.00077 -0.00022 0.00022 -0.00000 2.67259 R79 2.08770 0.00025 0.00034 -0.00024 0.00010 2.08780 R80 2.71233 -0.00127 0.00005 0.00014 0.00020 2.71253 R81 2.07784 0.00019 0.00010 -0.00009 0.00000 2.07784 R82 2.07202 0.00010 0.00006 -0.00009 -0.00003 2.07199 R83 1.83788 -0.00052 -0.00012 0.00021 0.00009 1.83797 R84 2.68749 0.00043 -0.00069 0.00074 0.00005 2.68754 R85 2.07366 -0.00022 0.00019 -0.00011 0.00007 2.07374 R86 1.85318 -0.00046 -0.00007 0.00011 0.00003 1.85321 R87 1.83434 0.00152 0.00009 -0.00017 -0.00008 1.83425 R88 1.84782 0.00014 0.00001 0.00016 0.00017 1.84798 R89 1.83102 -0.00013 -0.00018 0.00015 -0.00003 1.83100 R90 1.83431 -0.00020 -0.00003 0.00002 -0.00001 1.83430 A1 1.82190 0.00180 -0.00121 0.00002 -0.00114 1.82076 A2 1.98540 -0.00016 -0.00126 0.00074 -0.00065 1.98474 A3 1.92442 0.00002 0.00088 -0.00057 0.00035 1.92477 A4 1.93801 -0.00131 0.00040 0.00008 0.00054 1.93855 A5 1.91138 0.00016 0.00029 -0.00014 0.00013 1.91151 A6 1.88210 -0.00046 0.00088 -0.00017 0.00076 1.88285 A7 1.99190 -0.00073 0.00094 0.00115 0.00203 1.99392 A8 1.98483 -0.00000 0.00149 -0.00147 0.00001 1.98484 A9 1.89359 0.00029 -0.00155 0.00099 -0.00055 1.89305 A10 1.76746 -0.00072 -0.00015 -0.00082 -0.00093 1.76652 A11 1.90711 0.00022 -0.00087 -0.00032 -0.00118 1.90593 A12 1.91528 0.00096 0.00022 0.00037 0.00057 1.91586 A13 2.07228 -0.00468 -0.00071 -0.00000 -0.00071 2.07157 A14 1.98255 -0.00009 0.00034 -0.00040 -0.00006 1.98249 A15 1.89599 -0.00022 0.00208 -0.00042 0.00182 1.89781 A16 1.86962 0.00010 -0.00045 0.00031 -0.00008 1.86954 A17 1.91684 -0.00099 -0.00134 -0.00022 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-0.86980 0.00025 0.00516 -0.00116 0.00400 -0.86579 D126 -2.94055 -0.00023 0.00577 -0.00156 0.00422 -2.93633 D127 -2.80113 0.00048 0.00473 -0.00075 0.00398 -2.79715 D128 1.36186 0.00055 0.00455 -0.00073 0.00382 1.36568 D129 -0.70889 0.00007 0.00516 -0.00113 0.00403 -0.70486 D130 -0.75275 0.00043 0.00450 -0.00041 0.00409 -0.74866 D131 -2.87295 0.00049 0.00432 -0.00038 0.00393 -2.86902 D132 1.33948 0.00002 0.00493 -0.00078 0.00415 1.34363 D133 1.15854 0.00026 -0.00122 0.00056 -0.00065 1.15789 D134 -3.03350 0.00011 -0.00105 0.00023 -0.00082 -3.03432 D135 -0.96171 0.00016 -0.00125 0.00024 -0.00101 -0.96272 D136 -3.02345 0.00015 -0.00059 0.00055 -0.00003 -3.02347 D137 -0.93230 -0.00001 -0.00042 0.00022 -0.00020 -0.93250 D138 1.13949 0.00004 -0.00062 0.00022 -0.00039 1.13910 D139 -0.89421 0.00009 -0.00102 0.00073 -0.00028 -0.89449 D140 1.19693 -0.00006 -0.00085 0.00040 -0.00045 1.19649 D141 -3.01446 -0.00001 -0.00105 0.00041 -0.00064 -3.01510 D142 3.00021 -0.00013 0.00161 -0.00023 0.00139 3.00160 D143 0.87603 0.00015 0.00071 0.00012 0.00082 0.87684 D144 -1.22529 0.00005 0.00113 -0.00000 0.00113 -1.22416 D145 -3.04716 -0.00013 0.00000 -0.00013 -0.00012 -3.04728 D146 1.13576 0.00005 0.00033 0.00005 0.00038 1.13615 D147 -0.96208 -0.00013 0.00002 -0.00043 -0.00041 -0.96250 D148 -0.94388 -0.00005 -0.00088 -0.00057 -0.00144 -0.94533 D149 -3.04415 0.00014 -0.00055 -0.00039 -0.00094 -3.04509 D150 1.14120 -0.00004 -0.00086 -0.00087 -0.00174 1.13946 D151 1.17963 -0.00015 -0.00029 -0.00054 -0.00083 1.17880 D152 -0.92064 0.00004 0.00004 -0.00036 -0.00032 -0.92096 D153 -3.01848 -0.00014 -0.00027 -0.00085 -0.00112 -3.01960 D154 2.96824 -0.00032 0.00110 -0.00002 0.00107 2.96931 D155 -1.12309 -0.00051 0.00185 -0.00074 0.00111 -1.12198 D156 0.89169 -0.00043 0.00068 0.00052 0.00120 0.89289 D157 0.91460 0.00041 0.00044 0.00007 0.00050 0.91510 D158 3.10645 0.00022 0.00119 -0.00065 0.00055 3.10700 D159 -1.16196 0.00030 0.00002 0.00061 0.00063 -1.16132 D160 -1.19135 0.00006 -0.00051 0.00093 0.00041 -1.19094 D161 1.00050 -0.00014 0.00024 0.00021 0.00046 1.00096 D162 3.01528 -0.00005 -0.00093 0.00147 0.00055 3.01583 D163 0.98367 -0.00002 0.00213 -0.00189 0.00023 0.98390 D164 3.08256 -0.00005 0.00292 -0.00281 0.00011 3.08267 D165 -1.12700 -0.00016 0.00303 -0.00273 0.00029 -1.12671 D166 -1.05695 -0.00017 0.00143 -0.00168 -0.00023 -1.05718 D167 3.02944 -0.00061 0.00189 -0.00170 0.00021 3.02965 D168 1.02531 -0.00008 0.00146 -0.00181 -0.00035 1.02496 D169 3.10244 -0.00015 0.00047 -0.00111 -0.00064 3.10181 D170 0.90565 -0.00059 0.00092 -0.00113 -0.00020 0.90545 D171 -1.09849 -0.00006 0.00049 -0.00125 -0.00076 -1.09925 D172 0.96674 -0.00002 0.00099 -0.00134 -0.00034 0.96640 D173 -1.23006 -0.00046 0.00145 -0.00136 0.00009 -1.22996 D174 3.04899 0.00007 0.00102 -0.00147 -0.00046 3.04853 D175 -2.77084 -0.00024 -0.00220 0.00121 -0.00097 -2.77182 D176 -0.66893 0.00016 -0.00089 0.00020 -0.00070 -0.66963 D177 1.45071 -0.00003 -0.00172 0.00057 -0.00115 1.44957 D178 -1.56113 -0.00010 -0.00057 0.00028 -0.00029 -1.56142 D179 2.67224 0.00006 -0.00055 0.00020 -0.00035 2.67189 D180 0.60655 0.00006 -0.00013 0.00001 -0.00012 0.60643 D181 -2.85392 0.00103 0.00273 0.01077 0.01350 -2.84042 D182 -0.75145 0.00047 0.00249 0.01051 0.01300 -0.73845 D183 1.34493 0.00106 0.00309 0.00986 0.01296 1.35789 D184 1.00564 -0.00025 0.00067 0.00108 0.00175 1.00739 D185 -3.10460 0.00058 0.00054 0.00142 0.00196 -3.10263 D186 -1.06645 -0.00001 0.00081 0.00111 0.00192 -1.06453 D187 0.92789 0.00038 0.00194 -0.00139 0.00055 0.92844 D188 3.04291 0.00015 0.00162 -0.00150 0.00013 3.04304 D189 -1.21256 0.00001 0.00093 -0.00099 -0.00006 -1.21262 D190 -1.20270 0.00003 0.00263 -0.00116 0.00147 -1.20123 D191 0.91232 -0.00021 0.00231 -0.00127 0.00104 0.91336 D192 2.94004 -0.00034 0.00162 -0.00076 0.00086 2.94090 D193 3.02693 0.00046 0.00223 -0.00074 0.00149 3.02842 D194 -1.14123 0.00022 0.00191 -0.00085 0.00106 -1.14017 D195 0.88649 0.00009 0.00122 -0.00034 0.00087 0.88736 D196 -0.88196 -0.00028 0.00034 0.00089 0.00124 -0.88071 D197 -3.07219 0.00044 0.00091 0.00045 0.00135 -3.07084 D198 1.15456 0.00043 0.00025 0.00052 0.00078 1.15534 D199 -3.07962 -0.00076 0.00073 0.00089 0.00163 -3.07799 D200 1.01333 -0.00004 0.00129 0.00044 0.00174 1.01507 D201 -1.04310 -0.00005 0.00064 0.00052 0.00116 -1.04194 D202 1.18952 -0.00042 0.00060 0.00051 0.00112 1.19063 D203 -1.00072 0.00030 0.00116 0.00007 0.00123 -0.99949 D204 -3.05715 0.00029 0.00051 0.00014 0.00065 -3.05650 D205 -1.36395 -0.00011 -0.00751 -0.00038 -0.00788 -1.37183 D206 0.81859 0.00004 -0.00742 -0.00012 -0.00755 0.81103 D207 2.87126 -0.00010 -0.00678 -0.00074 -0.00752 2.86374 D208 -0.93013 -0.00012 -0.00300 0.00009 -0.00289 -0.93303 D209 -3.12278 -0.00088 -0.00318 -0.00000 -0.00318 -3.12596 D210 1.11050 -0.00035 -0.00413 0.00024 -0.00388 1.10662 D211 -2.99135 0.00035 -0.00338 0.00065 -0.00272 -2.99408 D212 1.09919 -0.00041 -0.00356 0.00056 -0.00301 1.09618 D213 -0.95072 0.00012 -0.00451 0.00080 -0.00371 -0.95443 D214 1.18985 0.00021 -0.00382 0.00072 -0.00310 1.18675 D215 -1.00279 -0.00055 -0.00401 0.00062 -0.00338 -1.00618 D216 -3.05270 -0.00002 -0.00495 0.00086 -0.00409 -3.05679 D217 1.22454 -0.00042 0.00592 0.00155 0.00748 1.23201 D218 -0.88876 -0.00003 0.00620 0.00097 0.00717 -0.88159 D219 -2.96170 -0.00005 0.00630 0.00069 0.00700 -2.95470 D220 -2.95356 -0.00038 0.00542 0.00107 0.00648 -2.94707 D221 1.21633 0.00002 0.00569 0.00049 0.00618 1.22251 D222 -0.85660 -0.00000 0.00579 0.00021 0.00600 -0.85060 D223 -0.85532 -0.00038 0.00582 0.00133 0.00715 -0.84816 D224 -2.96861 0.00001 0.00610 0.00076 0.00685 -2.96177 D225 1.24164 -0.00001 0.00620 0.00048 0.00667 1.24831 D226 1.00039 -0.00008 0.00134 0.00201 0.00334 1.00373 D227 -3.10055 -0.00032 0.00096 0.00288 0.00383 -3.09672 D228 -1.03571 0.00002 0.00215 0.00219 0.00434 -1.03137 D229 -3.10871 -0.00026 0.00069 0.00247 0.00316 -3.10555 D230 -0.92647 -0.00050 0.00031 0.00334 0.00365 -0.92282 D231 1.13837 -0.00016 0.00151 0.00265 0.00416 1.14253 D232 -1.07463 -0.00005 0.00147 0.00237 0.00384 -1.07079 D233 1.10762 -0.00029 0.00109 0.00323 0.00433 1.11194 D234 -3.11073 0.00005 0.00229 0.00254 0.00484 -3.10589 D235 1.40719 0.00008 -0.00874 0.00247 -0.00629 1.40091 D236 -0.75356 0.00056 -0.00834 0.00264 -0.00569 -0.75925 D237 -2.83204 -0.00006 -0.00879 0.00255 -0.00624 -2.83828 D238 -0.99390 0.00037 -0.00064 0.00055 -0.00009 -0.99399 D239 1.10263 -0.00019 -0.00043 0.00081 0.00038 1.10301 D240 -3.08273 0.00006 -0.00052 0.00063 0.00011 -3.08262 D241 3.07249 -0.00054 0.00321 -0.00294 0.00027 3.07276 D242 0.99900 0.00021 0.00400 -0.00317 0.00083 0.99983 D243 -1.10337 -0.00011 0.00393 -0.00291 0.00102 -1.10235 D244 0.90616 -0.00011 0.00000 -0.00183 -0.00182 0.90434 D245 -1.26290 0.00024 -0.00057 -0.00169 -0.00227 -1.26517 D246 2.94277 0.00001 -0.00054 -0.00173 -0.00227 2.94051 D247 3.10505 0.00041 -0.00077 -0.00196 -0.00273 3.10232 D248 0.93599 0.00076 -0.00135 -0.00183 -0.00318 0.93281 D249 -1.14152 0.00053 -0.00132 -0.00187 -0.00318 -1.14470 D250 -1.15218 -0.00027 0.00032 -0.00176 -0.00143 -1.15360 D251 2.96195 0.00008 -0.00025 -0.00162 -0.00187 2.96007 D252 0.88444 -0.00015 -0.00022 -0.00166 -0.00187 0.88257 D253 1.45114 -0.00104 0.01118 0.00230 0.01348 1.46462 D254 -0.73086 -0.00069 0.01183 0.00188 0.01371 -0.71714 D255 -2.75574 -0.00082 0.01118 0.00211 0.01329 -2.74245 D256 1.79676 -0.00029 0.00215 0.00446 0.00660 1.80336 D257 -0.35094 -0.00045 0.00252 0.00425 0.00677 -0.34417 D258 -2.42808 -0.00074 0.00234 0.00443 0.00677 -2.42131 D259 -2.98779 0.00015 -0.00616 -0.00084 -0.00700 -2.99479 D260 -0.88910 -0.00041 -0.00647 -0.00015 -0.00663 -0.89573 D261 1.21910 0.00021 -0.00628 -0.00043 -0.00671 1.21239 D262 1.06618 0.00020 0.00105 -0.00144 -0.00039 1.06579 D263 -3.05650 0.00020 0.00156 -0.00161 -0.00006 -3.05656 D264 -0.97977 0.00029 0.00154 -0.00150 0.00004 -0.97974 Item Value Threshold Converged? Maximum Force 0.004682 0.002500 NO RMS Force 0.000703 0.001667 YES Maximum Displacement 0.058653 0.010000 NO RMS Displacement 0.016193 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069383 0.791850 -1.597232 2 6 0 0.729978 -0.530978 -1.488434 3 8 0 -0.882279 0.813176 -0.416352 4 6 0 0.817541 2.045485 -1.680656 5 8 0 1.975725 -0.530715 -2.212431 6 6 0 0.018999 -1.735231 -2.118548 7 6 0 -1.940914 1.715984 -0.349431 8 6 0 2.084536 1.844707 -2.514485 9 8 0 0.044544 3.120353 -2.226429 10 6 0 2.815907 0.582675 -2.067336 11 8 0 -1.252122 -2.028569 -1.562816 12 8 0 -2.968234 0.994324 0.330599 13 6 0 -1.582084 3.027309 0.414602 14 8 0 2.906897 3.005256 -2.452178 15 8 0 3.225790 0.829420 -0.726317 16 6 0 -1.387263 -3.218378 -0.838837 17 6 0 -4.227653 1.656227 0.471831 18 6 0 -2.766334 3.490060 1.260781 19 8 0 -0.435851 2.827318 1.233744 20 6 0 4.017943 -0.179360 -0.080189 21 8 0 -1.153723 -3.078367 0.552277 22 6 0 -2.815389 -3.738408 -1.065191 23 6 0 -4.077797 3.188323 0.547069 24 6 0 -5.222158 1.197623 -0.591203 25 8 0 -2.609562 4.877343 1.517147 26 6 0 3.777916 -0.014861 1.433185 27 6 0 5.507177 -0.002854 -0.415419 28 6 0 -2.047948 -2.188711 1.252232 29 6 0 -3.791104 -2.738952 -0.448443 30 8 0 -3.059761 -3.921903 -2.444041 31 8 0 -5.125796 3.775654 1.325129 32 8 0 -5.614399 -0.130346 -0.263298 33 8 0 4.634074 -0.908465 2.169761 34 6 0 2.349596 -0.305202 1.871324 35 6 0 6.376117 -0.920961 0.462328 36 8 0 5.774103 -0.193124 -1.802106 37 6 0 -3.521653 -2.619053 1.051927 38 6 0 -1.673431 -2.256811 2.718547 39 8 0 -5.149701 -3.089598 -0.754216 40 6 0 6.007762 -0.763303 1.941340 41 8 0 1.958518 -1.583211 1.403834 42 8 0 7.760804 -0.720019 0.246524 43 8 0 -4.424210 -1.752291 1.710934 44 8 0 -0.405570 -1.614352 2.918968 45 8 0 6.512571 0.506108 2.336780 46 1 0 -0.715664 0.775051 -2.488558 47 1 0 0.928038 -0.729675 -0.432724 48 1 0 1.112550 2.300295 -0.657222 49 1 0 0.687990 -2.599159 -2.025303 50 1 0 -0.125329 -1.535715 -3.188203 51 1 0 -2.277798 1.987009 -1.363725 52 1 0 1.814009 1.721156 -3.569070 53 1 0 0.686998 3.753366 -2.588460 54 1 0 3.688254 0.372107 -2.688859 55 1 0 -1.376480 3.796793 -0.339452 56 1 0 3.367914 2.951327 -1.596581 57 1 0 -0.648597 -3.958298 -1.169467 58 1 0 -4.613159 1.333986 1.445565 59 1 0 -2.753324 2.917015 2.201413 60 1 0 -0.286178 3.677032 1.680646 61 1 0 3.668870 -1.171309 -0.387799 62 1 0 -2.897640 -4.698921 -0.525838 63 1 0 -4.057787 3.646400 -0.454407 64 1 0 -4.755257 1.246535 -1.585145 65 1 0 -6.099250 1.866774 -0.591641 66 1 0 -3.438097 5.159268 1.941450 67 1 0 4.013266 1.023837 1.706677 68 1 0 5.781987 1.038275 -0.212925 69 1 0 -1.919535 -1.163965 0.888906 70 1 0 -3.638117 -1.765634 -0.921597 71 1 0 -4.028668 -3.909104 -2.532004 72 1 0 -5.870346 3.983700 0.742375 73 1 0 -6.023744 -0.575000 -1.019971 74 1 0 2.325276 -0.255924 2.971383 75 1 0 1.693994 0.489779 1.488869 76 1 0 6.162298 -1.966277 0.195728 77 1 0 5.791152 -1.148539 -1.976939 78 1 0 -3.645196 -3.619096 1.504991 79 1 0 -1.625384 -3.310195 3.030115 80 1 0 -2.452163 -1.744865 3.296210 81 1 0 -5.415489 -3.793246 -0.137608 82 1 0 6.478968 -1.558061 2.533414 83 1 0 1.061385 -1.755171 1.760634 84 1 0 8.023166 0.032610 0.800480 85 1 0 -4.832408 -1.169445 1.040134 86 1 0 -0.126812 -1.787185 3.830687 87 1 0 6.359584 0.595449 3.291147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1013619 0.0473217 0.0409452 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6955.2883504796 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33336302 A.U. after 10 cycles Convg = 0.2115D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004593196 RMS 0.000707657 Step number 78 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 7.61D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -121.34712 0.00152 0.00226 0.00244 0.00316 Eigenvalues --- 0.00327 0.00384 0.00397 0.00472 0.00502 Eigenvalues --- 0.00558 0.00661 0.00700 0.00735 0.00768 Eigenvalues --- 0.00849 0.00956 0.01035 0.01126 0.01149 Eigenvalues --- 0.01232 0.01295 0.01317 0.01334 0.01374 Eigenvalues --- 0.01405 0.01459 0.01497 0.01545 0.01806 Eigenvalues --- 0.01968 0.02324 0.02533 0.02663 0.02830 Eigenvalues --- 0.02979 0.03036 0.03092 0.03146 0.03326 Eigenvalues --- 0.03430 0.03677 0.04126 0.04245 0.04284 Eigenvalues --- 0.04370 0.04479 0.04561 0.04568 0.04619 Eigenvalues --- 0.04655 0.04707 0.04786 0.04830 0.04859 Eigenvalues --- 0.04916 0.04964 0.05044 0.05059 0.05106 Eigenvalues --- 0.05213 0.05262 0.05282 0.05297 0.05458 Eigenvalues --- 0.05555 0.05639 0.05670 0.05779 0.05888 Eigenvalues --- 0.05905 0.05988 0.06009 0.06066 0.06124 Eigenvalues --- 0.06220 0.06293 0.06391 0.06481 0.06522 Eigenvalues --- 0.06597 0.06682 0.06763 0.06888 0.06935 Eigenvalues --- 0.06971 0.07050 0.07129 0.07180 0.07299 Eigenvalues --- 0.07328 0.07414 0.07593 0.07715 0.08053 Eigenvalues --- 0.08158 0.08356 0.08641 0.08992 0.09096 Eigenvalues --- 0.09465 0.09809 0.10274 0.10492 0.10866 Eigenvalues --- 0.10996 0.11135 0.11240 0.11409 0.11667 Eigenvalues --- 0.11720 0.12014 0.12594 0.13266 0.13682 Eigenvalues --- 0.13830 0.13913 0.14074 0.14804 0.15100 Eigenvalues --- 0.15598 0.15791 0.15912 0.15996 0.16024 Eigenvalues --- 0.16031 0.16082 0.16122 0.16162 0.16323 Eigenvalues --- 0.16338 0.16452 0.16574 0.16818 0.17080 Eigenvalues --- 0.17096 0.17352 0.17545 0.17844 0.18084 Eigenvalues --- 0.18340 0.18570 0.18962 0.19065 0.19441 Eigenvalues --- 0.19853 0.19905 0.20057 0.20340 0.20691 Eigenvalues --- 0.21108 0.21498 0.21846 0.22432 0.22526 Eigenvalues --- 0.23803 0.23943 0.24592 0.25548 0.25650 Eigenvalues --- 0.26119 0.26253 0.26645 0.26753 0.26962 Eigenvalues --- 0.27044 0.27133 0.27141 0.27528 0.27696 Eigenvalues --- 0.27827 0.27871 0.28308 0.28484 0.29120 Eigenvalues --- 0.29334 0.30268 0.31972 0.32545 0.33914 Eigenvalues --- 0.34046 0.34190 0.34218 0.34260 0.34274 Eigenvalues --- 0.34296 0.34318 0.34324 0.34345 0.34370 Eigenvalues --- 0.34397 0.34417 0.34432 0.34474 0.34503 Eigenvalues --- 0.34539 0.34545 0.34581 0.34603 0.34626 Eigenvalues --- 0.34639 0.34708 0.34767 0.34802 0.34911 Eigenvalues --- 0.34925 0.35343 0.36254 0.36640 0.37690 Eigenvalues --- 0.37753 0.38047 0.38074 0.38568 0.38842 Eigenvalues --- 0.39079 0.39178 0.39717 0.40071 0.40663 Eigenvalues --- 0.40954 0.41225 0.41302 0.41385 0.41606 Eigenvalues --- 0.41806 0.41914 0.42161 0.42343 0.42740 Eigenvalues --- 0.42905 0.43680 0.43914 0.47059 0.49293 Eigenvalues --- 0.50218 0.51046 0.51137 0.51176 0.51241 Eigenvalues --- 0.51337 0.51383 0.51389 0.51423 0.51494 Eigenvalues --- 0.51579 0.51804 0.52186 0.53630 0.55741 Eigenvalues --- 0.69352 0.86823 2.56933 6.82571 15.43082 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 121.347124 Eigenvector: 1 R1 -0.03124 R2 0.03355 R3 -0.01273 R4 -0.01710 R5 -0.00441 R6 -0.03532 R7 -0.01378 R8 0.01507 R9 0.02608 R10 0.01151 R11 -0.01822 R12 -0.06534 R13 0.01649 R14 -0.00637 R15 -0.00362 R16 -0.03587 R17 -0.00757 R18 0.01524 R19 0.06677 R20 0.03003 R21 -0.00973 R22 -0.00386 R23 -0.03204 R24 0.02069 R25 -0.10147 R26 -0.03492 R27 -0.04065 R28 0.00961 R29 -0.01271 R30 0.00304 R31 -0.02477 R32 0.07684 R33 -0.01329 R34 0.01054 R35 0.01776 R36 0.01966 R37 -0.01754 R38 -0.04082 R39 -0.00511 R40 0.01157 R41 0.00440 R42 -0.03582 R43 -0.07417 R44 -0.00779 R45 0.03962 R46 -0.03206 R47 -0.00333 R48 0.00644 R49 0.00682 R50 0.01269 R51 -0.01700 R52 -0.00390 R53 0.02516 R54 0.00079 R55 0.01932 R56 0.01570 R57 -0.00214 R58 -0.01487 R59 0.02333 R60 -0.00705 R61 -0.02343 R62 0.02255 R63 0.01672 R64 -0.02630 R65 -0.04447 R66 0.01182 R67 -0.00503 R68 0.00289 R69 -0.01564 R70 0.01905 R71 0.06130 R72 -0.01210 R73 0.00546 R74 -0.03265 R75 0.15169 R76 0.03692 R77 0.00743 R78 0.06293 R79 -0.01711 R80 0.08049 R81 -0.01284 R82 -0.00645 R83 0.04089 R84 -0.02480 R85 0.01618 R86 0.02909 R87 -0.11064 R88 -0.00494 R89 0.00711 R90 0.01385 A1 -0.10904 A2 -0.00254 A3 0.01208 A4 0.09071 A5 -0.01329 A6 0.01948 A7 0.04019 A8 0.01972 A9 -0.01834 A10 0.03459 A11 -0.00941 A12 -0.06898 A13 0.23443 A14 0.00490 A15 0.01861 A16 -0.02069 A17 0.01627 A18 -0.02234 A19 0.00213 A20 -0.04652 A21 -0.09696 A22 -0.03305 A23 0.10333 A24 0.04014 A25 -0.00052 A26 -0.00675 A27 -0.07699 A28 0.02512 A29 0.02287 A30 0.01736 A31 -0.01186 A32 0.02016 A33 -0.02484 A34 -0.00129 A35 0.02846 A36 0.02724 A37 -0.00883 A38 -0.01972 A39 0.00464 A40 0.04342 A41 -0.16834 A42 0.00476 A43 0.12977 A44 -0.01324 A45 -0.00101 A46 0.12053 A47 0.01356 A48 -0.00466 A49 0.01308 A50 -0.00450 A51 -0.04088 A52 0.03175 A53 0.00687 A54 0.02549 A55 -0.22683 A56 -0.04350 A57 0.00663 A58 0.03501 A59 -0.00592 A60 0.00902 A61 -0.00136 A62 -0.01749 A63 0.14097 A64 -0.05319 A65 -0.14262 A66 0.05320 A67 0.02342 A68 0.00875 A69 0.00441 A70 -0.01096 A71 -0.00440 A72 -0.00462 A73 0.00662 A74 0.00356 A75 0.07083 A76 -0.07065 A77 -0.00381 A78 0.03205 A79 -0.04598 A80 0.01900 A81 0.00051 A82 -0.01958 A83 0.01510 A84 0.00005 A85 -0.00434 A86 0.00026 A87 0.00801 A88 0.02197 A89 0.01464 A90 -0.02051 A91 -0.02869 A92 0.00648 A93 0.00589 A94 0.14242 A95 -0.00739 A96 -0.06237 A97 -0.06088 A98 -0.01644 A99 0.00311 A100 -0.01870 A101 -0.01773 A102 -0.08085 A103 0.02978 A104 0.06245 A105 -0.00681 A106 0.01493 A107 -0.00287 A108 -0.05428 A109 0.01431 A110 0.04435 A111 -0.01068 A112 0.01013 A113 -0.02806 A114 0.05882 A115 -0.01525 A116 -0.03204 A117 0.01771 A118 -0.00094 A119 0.04752 A120 0.01361 A121 -0.01171 A122 -0.06780 A123 -0.01887 A124 0.03676 A125 0.00598 A126 -0.01275 A127 -0.15751 A128 -0.01386 A129 -0.01135 A130 0.04384 A131 -0.01388 A132 -0.00421 A133 -0.00899 A134 -0.00330 A135 0.02721 A136 -0.09161 A137 0.00456 A138 0.07737 A139 -0.05892 A140 0.04143 A141 0.01819 A142 0.01106 A143 0.04451 A144 -0.00202 A145 -0.06629 A146 0.00559 A147 0.00848 A148 0.09299 A149 -0.00039 A150 -0.01235 A151 -0.02151 A152 -0.06130 A153 0.00301 A154 -0.07499 A155 -0.03222 A156 0.01284 A157 0.01465 A158 0.04196 A159 -0.01151 A160 -0.02864 A161 0.00031 A162 0.23929 A163 -0.03041 A164 -0.05305 A165 -0.04716 D1 -0.05798 D2 -0.14522 D3 -0.05652 D4 -0.02072 D5 -0.10796 D6 -0.01926 D7 0.01170 D8 -0.07554 D9 0.01316 D10 0.01791 D11 0.03883 D12 -0.03302 D13 -0.01275 D14 0.02517 D15 0.02620 D16 -0.09071 D17 -0.05280 D18 -0.05176 D19 -0.04069 D20 -0.00278 D21 -0.00174 D22 0.01538 D23 0.08328 D24 0.01852 D25 0.05748 D26 0.09639 D27 0.06827 D28 -0.02403 D29 0.01489 D30 -0.01324 D31 -0.00352 D32 0.03539 D33 0.00727 D34 -0.09584 D35 -0.11070 D36 -0.05044 D37 0.05196 D38 0.03564 D39 0.04354 D40 0.01247 D41 -0.00385 D42 0.00405 D43 0.01374 D44 -0.00258 D45 0.00532 D46 -0.02157 D47 0.00787 D48 -0.00840 D49 0.00031 D50 0.08650 D51 -0.01010 D52 0.19277 D53 0.11008 D54 0.12379 D55 -0.02017 D56 -0.01274 D57 -0.04128 D58 0.08641 D59 0.04047 D60 0.05354 D61 0.01692 D62 -0.02902 D63 -0.01595 D64 0.02592 D65 -0.02003 D66 -0.00696 D67 -0.01170 D68 0.08658 D69 0.01381 D70 -0.01229 D71 0.08599 D72 0.01322 D73 -0.02644 D74 0.07184 D75 -0.00093 D76 0.00191 D77 0.01555 D78 0.02369 D79 -0.05166 D80 -0.00828 D81 0.05209 D82 0.00440 D83 -0.02636 D84 -0.00302 D85 -0.00595 D86 -0.09677 D87 -0.02957 D88 0.00105 D89 -0.00186 D90 -0.00606 D91 0.01526 D92 0.01235 D93 0.00814 D94 0.01161 D95 0.00869 D96 0.00449 D97 0.00779 D98 -0.01689 D99 0.00104 D100 0.09417 D101 0.05177 D102 0.07704 D103 -0.04094 D104 -0.01605 D105 -0.01646 D106 0.03517 D107 0.02653 D108 0.04487 D109 -0.01773 D110 -0.02638 D111 -0.00803 D112 -0.01103 D113 -0.01967 D114 -0.00133 D115 0.02219 D116 0.03552 D117 0.03206 D118 -0.03656 D119 -0.02323 D120 -0.02669 D121 -0.01922 D122 -0.00589 D123 -0.00935 D124 -0.00817 D125 -0.01750 D126 0.02097 D127 -0.03090 D128 -0.04023 D129 -0.00176 D130 -0.03267 D131 -0.04200 D132 -0.00353 D133 -0.01836 D134 -0.00489 D135 -0.01058 D136 -0.00972 D137 0.00376 D138 -0.00193 D139 -0.00735 D140 0.00613 D141 0.00044 D142 0.00496 D143 -0.00618 D144 -0.00190 D145 0.02190 D146 0.00959 D147 0.02131 D148 -0.00224 D149 -0.01455 D150 -0.00283 D151 0.01161 D152 -0.00070 D153 0.01102 D154 0.03479 D155 0.04995 D156 0.04069 D157 -0.02891 D158 -0.01376 D159 -0.02302 D160 -0.00487 D161 0.01028 D162 0.00102 D163 0.00117 D164 -0.01745 D165 0.00743 D166 0.00459 D167 0.04747 D168 0.00254 D169 0.00161 D170 0.04449 D171 -0.00044 D172 -0.00582 D173 0.03706 D174 -0.00786 D175 0.01320 D176 -0.00420 D177 -0.00127 D178 0.01023 D179 -0.00711 D180 -0.00161 D181 -0.07520 D182 -0.02913 D183 -0.07621 D184 0.02542 D185 -0.04449 D186 0.00382 D187 -0.02981 D188 -0.01492 D189 -0.00261 D190 -0.00043 D191 0.01447 D192 0.02677 D193 -0.03310 D194 -0.01820 D195 -0.00590 D196 0.02079 D197 -0.03305 D198 -0.03238 D199 0.06086 D200 0.00701 D201 0.00769 D202 0.03000 D203 -0.02385 D204 -0.02317 D205 0.01138 D206 0.00015 D207 0.01609 D208 0.01456 D209 0.06051 D210 0.02592 D211 -0.02061 D212 0.02533 D213 -0.00926 D214 -0.01077 D215 0.03517 D216 0.00058 D217 0.04097 D218 0.01007 D219 0.01381 D220 0.02463 D221 -0.00627 D222 -0.00253 D223 0.02586 D224 -0.00505 D225 -0.00131 D226 0.00995 D227 0.02915 D228 0.00342 D229 0.01487 D230 0.03407 D231 0.00834 D232 0.00719 D233 0.02639 D234 0.00066 D235 -0.01250 D236 -0.03503 D237 0.00132 D238 -0.02983 D239 0.01071 D240 -0.00759 D241 0.03538 D242 -0.00910 D243 0.00425 D244 0.00799 D245 -0.01704 D246 -0.00107 D247 -0.03327 D248 -0.05830 D249 -0.04233 D250 0.02241 D251 -0.00263 D252 0.01334 D253 0.08434 D254 0.05852 D255 0.06394 D256 0.02731 D257 0.02875 D258 0.05514 D259 -0.01215 D260 0.03336 D261 -0.01700 D262 -0.01299 D263 -0.01566 D264 -0.02031 DIIS coeff's: 0.84766 0.95350 -1.31906 0.33788 0.07233 DIIS coeff's: 0.06502 -0.25425 0.23545 -0.04851 -0.32876 DIIS coeff's: 0.43873 Cosine: 0.076 > 0.000 Length: 0.332 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01576300 RMS(Int)= 0.00004043 Iteration 2 RMS(Cart)= 0.00013374 RMS(Int)= 0.00002844 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002844 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92797 0.00066 -0.00003 0.00045 0.00043 2.92840 R2 2.70946 -0.00052 -0.00009 0.00030 0.00022 2.70967 R3 2.90624 -0.00024 -0.00175 0.00149 -0.00029 2.90595 R4 2.08078 0.00008 0.00005 -0.00009 -0.00004 2.08074 R5 2.72282 0.00054 0.00019 -0.00007 0.00017 2.72299 R6 2.89859 0.00079 0.00045 -0.00058 -0.00012 2.89847 R7 2.06425 0.00015 -0.00000 -0.00014 -0.00014 2.06410 R8 2.63225 -0.00021 -0.00048 0.00070 0.00022 2.63247 R9 2.89126 -0.00087 0.00067 -0.00072 -0.00009 2.89116 R10 2.70616 -0.00031 0.00065 -0.00067 -0.00001 2.70615 R11 2.06955 0.00082 0.00048 -0.00040 0.00008 2.06964 R12 2.65006 0.00065 -0.00048 0.00048 0.00004 2.65010 R13 2.67957 -0.00011 0.00053 -0.00024 0.00029 2.67986 R14 2.07235 0.00011 -0.00015 0.00006 -0.00009 2.07226 R15 2.07423 0.00002 -0.00012 0.00014 0.00002 2.07425 R16 2.69816 0.00041 -0.00070 0.00025 -0.00045 2.69770 R17 2.94705 0.00018 -0.00049 0.00037 -0.00011 2.94694 R18 2.08362 -0.00015 0.00015 -0.00013 0.00002 2.08365 R19 2.88304 -0.00127 -0.00122 0.00076 -0.00046 2.88257 R20 2.69048 -0.00029 0.00076 -0.00021 0.00055 2.69103 R21 2.07061 0.00006 -0.00008 -0.00007 -0.00015 2.07046 R22 1.83656 0.00082 0.00120 -0.00068 0.00052 1.83707 R23 2.69060 0.00002 0.00003 -0.00027 -0.00024 2.69036 R24 2.06285 -0.00019 0.00006 0.00003 0.00009 2.06294 R25 2.64430 0.00169 -0.00068 0.00021 -0.00047 2.64383 R26 2.70184 0.00056 -0.00017 0.00027 0.00009 2.70193 R27 2.88615 0.00055 0.00023 -0.00025 -0.00001 2.88615 R28 2.68902 -0.00016 0.00001 0.00028 0.00030 2.68932 R29 2.07266 0.00016 0.00026 -0.00019 0.00007 2.07273 R30 1.83944 0.00008 -0.00003 -0.00000 -0.00003 1.83941 R31 2.71399 0.00023 -0.00032 0.00022 -0.00010 2.71389 R32 2.67871 -0.00095 0.00007 -0.00006 0.00001 2.67872 R33 2.90380 0.00026 -0.00029 0.00039 0.00010 2.90389 R34 2.07218 -0.00012 0.00016 -0.00006 0.00009 2.07227 R35 2.91253 -0.00026 -0.00022 0.00007 -0.00016 2.91238 R36 2.88417 -0.00025 -0.00029 0.00038 0.00009 2.88426 R37 2.07062 0.00024 0.00016 -0.00020 -0.00004 2.07057 R38 2.87857 0.00054 -0.00020 0.00008 -0.00012 2.87845 R39 2.68238 0.00008 0.00018 -0.00012 0.00006 2.68244 R40 2.08156 -0.00016 -0.00002 -0.00000 -0.00002 2.08154 R41 1.83618 -0.00011 -0.00015 0.00010 -0.00005 1.83613 R42 2.91225 0.00032 0.00002 -0.00021 -0.00018 2.91206 R43 2.90388 0.00087 -0.00012 0.00006 -0.00007 2.90381 R44 2.07047 0.00012 -0.00024 0.00020 -0.00004 2.07043 R45 2.72610 -0.00039 0.00036 -0.00009 0.00027 2.72637 R46 2.88535 0.00034 -0.00008 0.00008 0.00000 2.88535 R47 2.66888 0.00009 0.00028 -0.00025 0.00003 2.66890 R48 2.08749 -0.00007 0.00004 -0.00001 0.00003 2.08752 R49 2.70478 -0.00005 0.00006 0.00003 0.00009 2.70487 R50 2.08144 -0.00017 0.00001 0.00001 0.00002 2.08145 R51 2.68904 0.00023 -0.00073 0.00059 -0.00013 2.68891 R52 2.07724 0.00005 0.00022 -0.00023 -0.00001 2.07724 R53 2.08475 -0.00036 0.00025 -0.00017 0.00008 2.08483 R54 1.83798 -0.00002 -0.00009 0.00007 -0.00002 1.83796 R55 2.72152 -0.00026 0.00016 0.00007 0.00023 2.72176 R56 2.87609 -0.00050 -0.00043 0.00021 -0.00022 2.87587 R57 2.07791 0.00004 0.00011 -0.00011 -0.00000 2.07791 R58 2.90822 0.00020 -0.00010 -0.00012 -0.00022 2.90800 R59 2.69268 -0.00024 -0.00041 0.00050 0.00009 2.69277 R60 2.07050 0.00012 -0.00008 0.00011 0.00002 2.07052 R61 2.92580 0.00021 -0.00061 0.00018 -0.00043 2.92536 R62 2.86278 -0.00017 -0.00038 0.00023 -0.00015 2.86263 R63 2.06888 -0.00025 0.00001 -0.00009 -0.00008 2.06880 R64 2.88954 0.00040 -0.00023 0.00044 0.00021 2.88975 R65 2.71374 0.00067 0.00009 -0.00006 0.00003 2.71377 R66 2.06545 -0.00015 0.00010 -0.00008 0.00001 2.06546 R67 1.83866 0.00007 -0.00014 0.00007 -0.00007 1.83858 R68 1.82947 -0.00005 -0.00015 0.00013 -0.00002 1.82945 R69 1.83005 0.00016 -0.00029 0.00031 0.00002 1.83007 R70 2.64580 -0.00030 0.00031 -0.00052 -0.00021 2.64559 R71 2.67568 -0.00090 -0.00027 0.00050 0.00023 2.67591 R72 2.08140 0.00016 0.00020 -0.00017 0.00002 2.08142 R73 2.07705 -0.00007 0.00024 -0.00021 0.00004 2.07709 R74 2.89567 0.00044 -0.00028 0.00020 -0.00008 2.89559 R75 2.67535 -0.00211 -0.00024 0.00044 0.00020 2.67556 R76 2.07825 -0.00051 0.00018 0.00001 0.00019 2.07844 R77 1.83574 -0.00013 -0.00007 0.00003 -0.00003 1.83570 R78 2.67259 -0.00087 -0.00026 0.00014 -0.00012 2.67248 R79 2.08780 0.00025 0.00036 -0.00022 0.00014 2.08794 R80 2.71253 -0.00127 0.00008 0.00013 0.00020 2.71273 R81 2.07784 0.00017 0.00010 -0.00012 -0.00002 2.07782 R82 2.07199 0.00010 0.00005 -0.00006 -0.00001 2.07198 R83 1.83797 -0.00055 -0.00012 0.00019 0.00007 1.83804 R84 2.68754 0.00042 -0.00069 0.00065 -0.00005 2.68749 R85 2.07374 -0.00022 0.00016 -0.00008 0.00008 2.07382 R86 1.85321 -0.00044 -0.00006 0.00009 0.00003 1.85324 R87 1.83425 0.00155 0.00008 -0.00018 -0.00009 1.83416 R88 1.84798 0.00012 -0.00001 0.00010 0.00009 1.84807 R89 1.83100 -0.00010 -0.00017 0.00014 -0.00003 1.83097 R90 1.83430 -0.00019 -0.00004 0.00003 -0.00000 1.83430 A1 1.82076 0.00189 -0.00106 0.00025 -0.00076 1.82000 A2 1.98474 -0.00009 -0.00112 0.00107 -0.00018 1.98456 A3 1.92477 0.00001 0.00099 -0.00068 0.00035 1.92511 A4 1.93855 -0.00153 0.00019 0.00004 0.00027 1.93882 A5 1.91151 0.00024 0.00021 -0.00038 -0.00020 1.91131 A6 1.88285 -0.00046 0.00078 -0.00034 0.00048 1.88333 A7 1.99392 -0.00076 0.00061 0.00130 0.00186 1.99578 A8 1.98484 0.00006 0.00160 -0.00165 -0.00007 1.98477 A9 1.89305 0.00022 -0.00139 0.00076 -0.00062 1.89243 A10 1.76652 -0.00077 -0.00009 -0.00082 -0.00088 1.76565 A11 1.90593 0.00027 -0.00079 -0.00001 -0.00078 1.90515 A12 1.91586 0.00101 0.00013 0.00035 0.00046 1.91632 A13 2.07157 -0.00459 -0.00065 0.00001 -0.00064 2.07093 A14 1.98249 -0.00012 0.00041 -0.00049 -0.00008 1.98242 A15 1.89781 -0.00033 0.00151 -0.00048 0.00117 1.89898 A16 1.86954 0.00010 -0.00048 0.00013 -0.00031 1.86923 A17 1.91537 -0.00081 -0.00079 0.00014 -0.00057 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-0.86335 D126 -2.93633 -0.00027 0.00529 -0.00245 0.00285 -2.93348 D127 -2.79715 0.00048 0.00437 -0.00140 0.00297 -2.79418 D128 1.36568 0.00057 0.00428 -0.00169 0.00259 1.36826 D129 -0.70486 0.00006 0.00493 -0.00193 0.00299 -0.70187 D130 -0.74866 0.00045 0.00410 -0.00104 0.00305 -0.74561 D131 -2.86902 0.00053 0.00401 -0.00133 0.00267 -2.86635 D132 1.34363 0.00002 0.00465 -0.00158 0.00308 1.34671 D133 1.15789 0.00028 -0.00116 0.00035 -0.00080 1.15709 D134 -3.03432 0.00011 -0.00114 0.00022 -0.00091 -3.03523 D135 -0.96272 0.00018 -0.00122 0.00011 -0.00110 -0.96382 D136 -3.02347 0.00013 -0.00066 -0.00008 -0.00073 -3.02421 D137 -0.93250 -0.00004 -0.00063 -0.00021 -0.00084 -0.93334 D138 1.13910 0.00003 -0.00071 -0.00032 -0.00103 1.13807 D139 -0.89449 0.00010 -0.00095 0.00029 -0.00066 -0.89515 D140 1.19649 -0.00007 -0.00093 0.00017 -0.00076 1.19572 D141 -3.01510 -0.00000 -0.00101 0.00005 -0.00095 -3.01606 D142 3.00160 -0.00013 0.00120 -0.00057 0.00064 3.00224 D143 0.87684 0.00013 0.00036 0.00007 0.00042 0.87727 D144 -1.22416 0.00003 0.00071 -0.00034 0.00037 -1.22379 D145 -3.04728 -0.00025 -0.00033 0.00021 -0.00011 -3.04739 D146 1.13615 -0.00005 -0.00020 0.00053 0.00033 1.13647 D147 -0.96250 -0.00021 -0.00036 0.00018 -0.00019 -0.96268 D148 -0.94533 -0.00003 -0.00078 -0.00034 -0.00112 -0.94644 D149 -3.04509 0.00016 -0.00065 -0.00003 -0.00068 -3.04576 D150 1.13946 0.00000 -0.00081 -0.00038 -0.00119 1.13827 D151 1.17880 -0.00016 -0.00058 -0.00013 -0.00070 1.17810 D152 -0.92096 0.00003 -0.00045 0.00019 -0.00026 -0.92122 D153 -3.01960 -0.00013 -0.00061 -0.00016 -0.00078 -3.02038 D154 2.96931 -0.00042 0.00184 -0.00116 0.00067 2.96998 D155 -1.12198 -0.00060 0.00257 -0.00161 0.00097 -1.12100 D156 0.89289 -0.00051 0.00147 -0.00070 0.00077 0.89366 D157 0.91510 0.00039 0.00104 -0.00069 0.00034 0.91543 D158 3.10700 0.00022 0.00177 -0.00114 0.00063 3.10763 D159 -1.16132 0.00031 0.00067 -0.00024 0.00043 -1.16089 D160 -1.19094 0.00006 0.00046 -0.00014 0.00032 -1.19063 D161 1.00096 -0.00012 0.00119 -0.00059 0.00061 1.00157 D162 3.01583 -0.00003 0.00009 0.00031 0.00041 3.01623 D163 0.98390 -0.00003 0.00168 -0.00157 0.00010 0.98400 D164 3.08267 -0.00009 0.00239 -0.00236 0.00002 3.08269 D165 -1.12671 -0.00017 0.00246 -0.00220 0.00026 -1.12646 D166 -1.05718 -0.00018 0.00132 -0.00143 -0.00009 -1.05726 D167 3.02965 -0.00067 0.00168 -0.00146 0.00023 3.02988 D168 1.02496 -0.00010 0.00145 -0.00151 -0.00006 1.02490 D169 3.10181 -0.00012 0.00057 -0.00078 -0.00020 3.10161 D170 0.90545 -0.00060 0.00092 -0.00081 0.00011 0.90556 D171 -1.09925 -0.00003 0.00069 -0.00086 -0.00017 -1.09942 D172 0.96640 -0.00001 0.00093 -0.00114 -0.00020 0.96620 D173 -1.22996 -0.00049 0.00129 -0.00117 0.00012 -1.22985 D174 3.04853 0.00008 0.00106 -0.00122 -0.00017 3.04836 D175 -2.77182 -0.00025 -0.00091 0.00141 0.00050 -2.77131 D176 -0.66963 0.00016 0.00029 0.00036 0.00063 -0.66900 D177 1.44957 -0.00000 -0.00042 0.00090 0.00048 1.45005 D178 -1.56142 -0.00011 -0.00063 0.00117 0.00053 -1.56089 D179 2.67189 0.00009 -0.00048 0.00084 0.00037 2.67227 D180 0.60643 0.00005 -0.00021 0.00074 0.00053 0.60696 D181 -2.84042 0.00107 0.00122 0.01191 0.01313 -2.82730 D182 -0.73845 0.00049 0.00095 0.01215 0.01310 -0.72535 D183 1.35789 0.00110 0.00157 0.01121 0.01278 1.37067 D184 1.00739 -0.00025 0.00027 0.00105 0.00132 1.00871 D185 -3.10263 0.00043 0.00018 0.00109 0.00127 -3.10136 D186 -1.06453 -0.00008 0.00044 0.00087 0.00132 -1.06321 D187 0.92844 0.00033 0.00155 -0.00213 -0.00058 0.92786 D188 3.04304 0.00013 0.00150 -0.00224 -0.00074 3.04230 D189 -1.21262 0.00002 0.00080 -0.00160 -0.00080 -1.21342 D190 -1.20123 0.00000 0.00208 -0.00189 0.00020 -1.20103 D191 0.91336 -0.00020 0.00204 -0.00200 0.00004 0.91340 D192 2.94090 -0.00030 0.00134 -0.00136 -0.00002 2.94087 D193 3.02842 0.00039 0.00170 -0.00162 0.00008 3.02850 D194 -1.14017 0.00019 0.00166 -0.00174 -0.00008 -1.14025 D195 0.88736 0.00009 0.00096 -0.00110 -0.00014 0.88722 D196 -0.88071 -0.00027 -0.00076 0.00182 0.00106 -0.87966 D197 -3.07084 0.00047 -0.00035 0.00137 0.00102 -3.06981 D198 1.15534 0.00046 -0.00086 0.00140 0.00055 1.15588 D199 -3.07799 -0.00081 -0.00055 0.00168 0.00115 -3.07684 D200 1.01507 -0.00008 -0.00013 0.00124 0.00111 1.01619 D201 -1.04194 -0.00009 -0.00064 0.00127 0.00064 -1.04130 D202 1.19063 -0.00042 -0.00062 0.00151 0.00089 1.19152 D203 -0.99949 0.00031 -0.00021 0.00106 0.00085 -0.99864 D204 -3.05650 0.00030 -0.00071 0.00109 0.00038 -3.05613 D205 -1.37183 -0.00011 -0.00633 0.00096 -0.00535 -1.37719 D206 0.81103 0.00007 -0.00643 0.00153 -0.00491 0.80612 D207 2.86374 -0.00011 -0.00572 0.00084 -0.00488 2.85886 D208 -0.93303 -0.00013 -0.00202 -0.00010 -0.00211 -0.93514 D209 -3.12596 -0.00086 -0.00206 0.00011 -0.00194 -3.12790 D210 1.10662 -0.00034 -0.00289 0.00012 -0.00277 1.10385 D211 -2.99408 0.00032 -0.00241 0.00029 -0.00211 -2.99619 D212 1.09618 -0.00041 -0.00244 0.00050 -0.00195 1.09424 D213 -0.95443 0.00011 -0.00328 0.00051 -0.00278 -0.95721 D214 1.18675 0.00020 -0.00258 0.00035 -0.00223 1.18452 D215 -1.00618 -0.00053 -0.00261 0.00055 -0.00206 -1.00824 D216 -3.05679 -0.00001 -0.00345 0.00056 -0.00289 -3.05968 D217 1.23201 -0.00044 0.00343 0.00252 0.00595 1.23797 D218 -0.88159 -0.00004 0.00368 0.00202 0.00571 -0.87588 D219 -2.95470 -0.00005 0.00381 0.00173 0.00555 -2.94915 D220 -2.94707 -0.00038 0.00322 0.00214 0.00535 -2.94172 D221 1.22251 0.00002 0.00347 0.00164 0.00511 1.22762 D222 -0.85060 0.00001 0.00360 0.00135 0.00495 -0.84565 D223 -0.84816 -0.00041 0.00327 0.00232 0.00558 -0.84258 D224 -2.96177 -0.00002 0.00352 0.00182 0.00533 -2.95644 D225 1.24831 -0.00002 0.00365 0.00153 0.00517 1.25349 D226 1.00373 -0.00012 0.00053 0.00188 0.00240 1.00613 D227 -3.09672 -0.00036 -0.00017 0.00230 0.00212 -3.09460 D228 -1.03137 -0.00000 0.00106 0.00198 0.00304 -1.02833 D229 -3.10555 -0.00030 -0.00008 0.00239 0.00230 -3.10325 D230 -0.92282 -0.00054 -0.00078 0.00281 0.00203 -0.92079 D231 1.14253 -0.00018 0.00045 0.00249 0.00294 1.14547 D232 -1.07079 -0.00010 0.00045 0.00208 0.00253 -1.06826 D233 1.11194 -0.00034 -0.00025 0.00250 0.00225 1.11420 D234 -3.10589 0.00002 0.00098 0.00218 0.00316 -3.10273 D235 1.40091 0.00011 -0.00901 0.00282 -0.00619 1.39471 D236 -0.75925 0.00059 -0.00874 0.00291 -0.00583 -0.76507 D237 -2.83828 -0.00003 -0.00904 0.00297 -0.00606 -2.84434 D238 -0.99399 0.00037 -0.00080 0.00077 -0.00002 -0.99401 D239 1.10301 -0.00021 -0.00077 0.00116 0.00039 1.10340 D240 -3.08262 0.00006 -0.00068 0.00075 0.00007 -3.08256 D241 3.07276 -0.00047 0.00284 -0.00340 -0.00057 3.07219 D242 0.99983 0.00022 0.00335 -0.00373 -0.00038 0.99945 D243 -1.10235 -0.00014 0.00318 -0.00354 -0.00036 -1.10271 D244 0.90434 -0.00011 0.00096 -0.00244 -0.00149 0.90285 D245 -1.26517 0.00023 0.00054 -0.00250 -0.00196 -1.26713 D246 2.94051 0.00002 0.00048 -0.00225 -0.00177 2.93873 D247 3.10232 0.00045 0.00057 -0.00270 -0.00213 3.10018 D248 0.93281 0.00079 0.00015 -0.00276 -0.00261 0.93020 D249 -1.14470 0.00057 0.00009 -0.00251 -0.00242 -1.14712 D250 -1.15360 -0.00029 0.00132 -0.00252 -0.00120 -1.15480 D251 2.96007 0.00005 0.00090 -0.00258 -0.00168 2.95840 D252 0.88257 -0.00016 0.00084 -0.00233 -0.00149 0.88108 D253 1.46462 -0.00112 0.00683 0.00422 0.01105 1.47567 D254 -0.71714 -0.00077 0.00748 0.00368 0.01117 -0.70598 D255 -2.74245 -0.00086 0.00690 0.00411 0.01101 -2.73144 D256 1.80336 -0.00028 0.00394 0.00426 0.00820 1.81155 D257 -0.34417 -0.00043 0.00437 0.00440 0.00877 -0.33540 D258 -2.42131 -0.00075 0.00411 0.00434 0.00845 -2.41286 D259 -2.99479 0.00017 -0.00485 -0.00039 -0.00524 -3.00003 D260 -0.89573 -0.00040 -0.00521 0.00025 -0.00496 -0.90069 D261 1.21239 0.00020 -0.00496 -0.00004 -0.00501 1.20739 D262 1.06579 0.00022 0.00052 -0.00143 -0.00091 1.06488 D263 -3.05656 0.00020 0.00079 -0.00134 -0.00055 -3.05711 D264 -0.97974 0.00028 0.00080 -0.00137 -0.00056 -0.98030 Item Value Threshold Converged? Maximum Force 0.004593 0.002500 NO RMS Force 0.000708 0.001667 YES Maximum Displacement 0.055505 0.010000 NO RMS Displacement 0.015776 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071004 0.770649 -1.602534 2 6 0 0.726694 -0.552751 -1.485550 3 8 0 -0.878554 0.802687 -0.418096 4 6 0 0.817803 2.021731 -1.700153 5 8 0 1.973863 -0.560470 -2.207231 6 6 0 0.014861 -1.759450 -2.109832 7 6 0 -1.930076 1.713928 -0.350950 8 6 0 2.082444 1.810545 -2.534893 9 8 0 0.046709 3.093638 -2.254354 10 6 0 2.814422 0.554138 -2.073948 11 8 0 -1.262942 -2.040608 -1.562801 12 8 0 -2.960587 1.003074 0.335106 13 6 0 -1.557927 3.024988 0.407024 14 8 0 2.903903 2.972843 -2.488749 15 8 0 3.224508 0.815308 -0.735859 16 6 0 -1.412313 -3.226788 -0.836148 17 6 0 -4.214252 1.675626 0.477704 18 6 0 -2.735780 3.500914 1.254815 19 8 0 -0.411250 2.818392 1.224177 20 6 0 4.017463 -0.186619 -0.080243 21 8 0 -1.173652 -3.087975 0.554224 22 6 0 -2.847529 -3.728399 -1.059546 23 6 0 -4.051984 3.206661 0.546863 24 6 0 -5.215573 1.220721 -0.580579 25 8 0 -2.567159 4.888059 1.504490 26 6 0 3.774307 -0.012584 1.431464 27 6 0 5.506707 -0.007168 -0.413685 28 6 0 -2.055686 -2.187607 1.256241 29 6 0 -3.808966 -2.717043 -0.439779 30 8 0 -3.097306 -3.908028 -2.437951 31 8 0 -5.092601 3.804909 1.326601 32 8 0 -5.620185 -0.101333 -0.244222 33 8 0 4.631719 -0.899650 2.174697 34 6 0 2.346292 -0.303816 1.869609 35 6 0 6.377595 -0.916234 0.471306 36 8 0 5.776326 -0.205258 -1.798805 37 6 0 -3.534244 -2.602120 1.060137 38 6 0 -1.677936 -2.258615 2.721508 39 8 0 -5.172758 -3.050028 -0.742224 40 6 0 6.005372 -0.751686 1.948553 41 8 0 1.959182 -1.585880 1.409617 42 8 0 7.761740 -0.709709 0.256589 43 8 0 -4.425514 -1.726689 1.722906 44 8 0 -0.405935 -1.623378 2.919463 45 8 0 6.506016 0.521011 2.338596 46 1 0 -0.721517 0.747370 -2.490605 47 1 0 0.923064 -0.745254 -0.428456 48 1 0 1.116422 2.284998 -0.679863 49 1 0 0.678124 -2.626038 -2.002013 50 1 0 -0.118718 -1.569183 -3.182576 51 1 0 -2.268084 1.984018 -1.365134 52 1 0 1.809331 1.674237 -3.587154 53 1 0 0.691783 3.721919 -2.620677 54 1 0 3.686820 0.336412 -2.693013 55 1 0 -1.347684 3.789780 -0.350572 56 1 0 3.367003 2.930115 -1.633662 57 1 0 -0.684133 -3.977094 -1.166793 58 1 0 -4.599210 1.360076 1.453817 59 1 0 -2.724093 2.931854 2.197867 60 1 0 -0.251122 3.669491 1.664717 61 1 0 3.671937 -1.181705 -0.381588 62 1 0 -2.940884 -4.688066 -0.520460 63 1 0 -4.032065 3.661117 -0.456273 64 1 0 -4.750280 1.259746 -1.575705 65 1 0 -6.086203 1.898322 -0.583326 66 1 0 -3.391882 5.178219 1.930640 67 1 0 4.006702 1.028394 1.698740 68 1 0 5.777267 1.036243 -0.217235 69 1 0 -1.917017 -1.164659 0.891751 70 1 0 -3.644583 -1.745403 -0.912571 71 1 0 -4.066084 -3.882354 -2.524053 72 1 0 -5.837754 4.016269 0.745829 73 1 0 -6.024997 -0.550616 -1.000615 74 1 0 2.320574 -0.247801 2.969324 75 1 0 1.689033 0.487108 1.481570 76 1 0 6.168483 -1.964103 0.210645 77 1 0 5.801665 -1.161692 -1.966834 78 1 0 -3.666491 -3.601760 1.511814 79 1 0 -1.635227 -3.312380 3.032526 80 1 0 -2.452206 -1.742266 3.301237 81 1 0 -5.444189 -3.754596 -0.129073 82 1 0 6.477315 -1.542022 2.546017 83 1 0 1.062244 -1.758123 1.766816 84 1 0 8.022109 0.040948 0.814061 85 1 0 -4.835498 -1.143661 1.053285 86 1 0 -0.128274 -1.794322 3.831858 87 1 0 6.350004 0.615021 3.292023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1013886 0.0473140 0.0409890 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.0358928408 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33341486 A.U. after 10 cycles Convg = 0.2052D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004568535 RMS 0.000708642 Step number 79 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.09D-01 RLast= 6.53D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -121.39586 0.00152 0.00222 0.00236 0.00311 Eigenvalues --- 0.00328 0.00367 0.00384 0.00469 0.00495 Eigenvalues --- 0.00554 0.00654 0.00700 0.00726 0.00763 Eigenvalues --- 0.00853 0.00950 0.01020 0.01118 0.01150 Eigenvalues --- 0.01232 0.01289 0.01317 0.01336 0.01373 Eigenvalues --- 0.01421 0.01457 0.01479 0.01547 0.01812 Eigenvalues --- 0.01965 0.02324 0.02533 0.02663 0.02839 Eigenvalues --- 0.02991 0.03040 0.03094 0.03160 0.03326 Eigenvalues --- 0.03440 0.03672 0.04124 0.04237 0.04278 Eigenvalues --- 0.04368 0.04482 0.04548 0.04561 0.04619 Eigenvalues --- 0.04654 0.04709 0.04779 0.04843 0.04855 Eigenvalues --- 0.04922 0.04961 0.05050 0.05060 0.05105 Eigenvalues --- 0.05212 0.05258 0.05281 0.05297 0.05471 Eigenvalues --- 0.05553 0.05631 0.05672 0.05777 0.05873 Eigenvalues --- 0.05905 0.05986 0.06008 0.06067 0.06124 Eigenvalues --- 0.06221 0.06297 0.06385 0.06479 0.06514 Eigenvalues --- 0.06589 0.06682 0.06759 0.06890 0.06936 Eigenvalues --- 0.06970 0.07051 0.07128 0.07176 0.07300 Eigenvalues --- 0.07327 0.07414 0.07594 0.07726 0.08060 Eigenvalues --- 0.08152 0.08355 0.08627 0.08989 0.09089 Eigenvalues --- 0.09479 0.09784 0.10315 0.10493 0.10865 Eigenvalues --- 0.10996 0.11137 0.11242 0.11409 0.11671 Eigenvalues --- 0.11817 0.12158 0.12652 0.13258 0.13675 Eigenvalues --- 0.13829 0.13922 0.14052 0.14845 0.15175 Eigenvalues --- 0.15604 0.15818 0.15960 0.16003 0.16025 Eigenvalues --- 0.16032 0.16090 0.16130 0.16160 0.16322 Eigenvalues --- 0.16390 0.16443 0.16574 0.16843 0.17087 Eigenvalues --- 0.17093 0.17352 0.17580 0.17884 0.18084 Eigenvalues --- 0.18339 0.18584 0.18972 0.19123 0.19429 Eigenvalues --- 0.19851 0.19901 0.20059 0.20348 0.20677 Eigenvalues --- 0.21075 0.21513 0.21845 0.22423 0.22526 Eigenvalues --- 0.23805 0.23952 0.24603 0.25548 0.25623 Eigenvalues --- 0.26118 0.26265 0.26645 0.26758 0.26956 Eigenvalues --- 0.27040 0.27131 0.27163 0.27535 0.27695 Eigenvalues --- 0.27812 0.27884 0.28297 0.28491 0.29114 Eigenvalues --- 0.29319 0.30248 0.32087 0.32499 0.33905 Eigenvalues --- 0.34057 0.34188 0.34217 0.34265 0.34278 Eigenvalues --- 0.34295 0.34318 0.34325 0.34356 0.34373 Eigenvalues --- 0.34396 0.34427 0.34434 0.34477 0.34503 Eigenvalues --- 0.34532 0.34550 0.34580 0.34603 0.34625 Eigenvalues --- 0.34639 0.34722 0.34768 0.34802 0.34919 Eigenvalues --- 0.34926 0.35343 0.36232 0.36642 0.37687 Eigenvalues --- 0.37759 0.38049 0.38079 0.38566 0.38847 Eigenvalues --- 0.39077 0.39174 0.39725 0.40055 0.40676 Eigenvalues --- 0.40974 0.41225 0.41309 0.41420 0.41605 Eigenvalues --- 0.41804 0.41926 0.42179 0.42356 0.42744 Eigenvalues --- 0.42925 0.43747 0.44084 0.47164 0.49385 Eigenvalues --- 0.50209 0.51050 0.51138 0.51180 0.51242 Eigenvalues --- 0.51349 0.51382 0.51417 0.51470 0.51547 Eigenvalues --- 0.51630 0.51807 0.52441 0.53627 0.55732 Eigenvalues --- 0.69553 0.86818 2.56579 6.75886 15.39383 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 121.395856 Eigenvector: 1 R1 -0.03125 R2 0.03356 R3 -0.01277 R4 -0.01711 R5 -0.00444 R6 -0.03534 R7 -0.01377 R8 0.01504 R9 0.02609 R10 0.01151 R11 -0.01820 R12 -0.06534 R13 0.01647 R14 -0.00637 R15 -0.00363 R16 -0.03584 R17 -0.00756 R18 0.01524 R19 0.06676 R20 0.03000 R21 -0.00972 R22 -0.00384 R23 -0.03203 R24 0.02068 R25 -0.10147 R26 -0.03493 R27 -0.04065 R28 0.00959 R29 -0.01270 R30 0.00304 R31 -0.02477 R32 0.07682 R33 -0.01332 R34 0.01055 R35 0.01777 R36 0.01967 R37 -0.01753 R38 -0.04082 R39 -0.00510 R40 0.01157 R41 0.00441 R42 -0.03579 R43 -0.07415 R44 -0.00780 R45 0.03959 R46 -0.03203 R47 -0.00333 R48 0.00645 R49 0.00681 R50 0.01269 R51 -0.01698 R52 -0.00391 R53 0.02516 R54 0.00079 R55 0.01932 R56 0.01573 R57 -0.00214 R58 -0.01487 R59 0.02331 R60 -0.00705 R61 -0.02339 R62 0.02254 R63 0.01672 R64 -0.02631 R65 -0.04448 R66 0.01182 R67 -0.00502 R68 0.00289 R69 -0.01567 R70 0.01906 R71 0.06128 R72 -0.01210 R73 0.00546 R74 -0.03265 R75 0.15167 R76 0.03692 R77 0.00742 R78 0.06290 R79 -0.01710 R80 0.08050 R81 -0.01284 R82 -0.00645 R83 0.04087 R84 -0.02481 R85 0.01618 R86 0.02909 R87 -0.11063 R88 -0.00495 R89 0.00711 R90 0.01386 A1 -0.10910 A2 -0.00250 A3 0.01210 A4 0.09073 A5 -0.01334 A6 0.01944 A7 0.04026 A8 0.01957 A9 -0.01830 A10 0.03462 A11 -0.00949 A12 -0.06899 A13 0.23442 A14 0.00488 A15 0.01863 A16 -0.02074 A17 0.01622 A18 -0.02230 A19 0.00216 A20 -0.04655 A21 -0.09727 A22 -0.03299 A23 0.10341 A24 0.04025 A25 -0.00044 A26 -0.00678 A27 -0.07701 A28 0.02516 A29 0.02288 A30 0.01736 A31 -0.01187 A32 0.02016 A33 -0.02478 A34 -0.00132 A35 0.02846 A36 0.02724 A37 -0.00888 A38 -0.01969 A39 0.00463 A40 0.04345 A41 -0.16832 A42 0.00474 A43 0.12973 A44 -0.01327 A45 -0.00103 A46 0.12056 A47 0.01357 A48 -0.00467 A49 0.01307 A50 -0.00450 A51 -0.04088 A52 0.03175 A53 0.00687 A54 0.02549 A55 -0.22676 A56 -0.04352 A57 0.00663 A58 0.03504 A59 -0.00589 A60 0.00899 A61 -0.00133 A62 -0.01751 A63 0.14097 A64 -0.05318 A65 -0.14260 A66 0.05320 A67 0.02342 A68 0.00875 A69 0.00440 A70 -0.01095 A71 -0.00439 A72 -0.00462 A73 0.00662 A74 0.00355 A75 0.07083 A76 -0.07062 A77 -0.00382 A78 0.03205 A79 -0.04598 A80 0.01900 A81 0.00050 A82 -0.01958 A83 0.01512 A84 0.00003 A85 -0.00436 A86 0.00027 A87 0.00801 A88 0.02197 A89 0.01464 A90 -0.02051 A91 -0.02869 A92 0.00647 A93 0.00589 A94 0.14241 A95 -0.00740 A96 -0.06238 A97 -0.06088 A98 -0.01646 A99 0.00311 A100 -0.01870 A101 -0.01775 A102 -0.08082 A103 0.02978 A104 0.06241 A105 -0.00680 A106 0.01493 A107 -0.00288 A108 -0.05426 A109 0.01430 A110 0.04436 A111 -0.01068 A112 0.01012 A113 -0.02803 A114 0.05879 A115 -0.01527 A116 -0.03201 A117 0.01769 A118 -0.00094 A119 0.04754 A120 0.01357 A121 -0.01170 A122 -0.06776 A123 -0.01888 A124 0.03675 A125 0.00598 A126 -0.01275 A127 -0.15745 A128 -0.01385 A129 -0.01131 A130 0.04383 A131 -0.01390 A132 -0.00422 A133 -0.00899 A134 -0.00329 A135 0.02722 A136 -0.09158 A137 0.00456 A138 0.07736 A139 -0.05893 A140 0.04142 A141 0.01818 A142 0.01105 A143 0.04444 A144 -0.00199 A145 -0.06624 A146 0.00560 A147 0.00848 A148 0.09297 A149 -0.00041 A150 -0.01233 A151 -0.02152 A152 -0.06128 A153 0.00301 A154 -0.07498 A155 -0.03223 A156 0.01283 A157 0.01465 A158 0.04196 A159 -0.01152 A160 -0.02863 A161 0.00033 A162 0.23925 A163 -0.03042 A164 -0.05306 A165 -0.04715 D1 -0.05795 D2 -0.14531 D3 -0.05655 D4 -0.02065 D5 -0.10800 D6 -0.01925 D7 0.01178 D8 -0.07557 D9 0.01318 D10 0.01792 D11 0.03886 D12 -0.03295 D13 -0.01265 D14 0.02523 D15 0.02627 D16 -0.09068 D17 -0.05280 D18 -0.05177 D19 -0.04063 D20 -0.00275 D21 -0.00172 D22 0.01541 D23 0.08330 D24 0.01853 D25 0.05747 D26 0.09645 D27 0.06827 D28 -0.02408 D29 0.01490 D30 -0.01328 D31 -0.00358 D32 0.03541 D33 0.00723 D34 -0.09586 D35 -0.11069 D36 -0.05044 D37 0.05201 D38 0.03565 D39 0.04357 D40 0.01254 D41 -0.00382 D42 0.00409 D43 0.01378 D44 -0.00258 D45 0.00534 D46 -0.02160 D47 0.00782 D48 -0.00841 D49 0.00020 D50 0.08647 D51 -0.01014 D52 0.19279 D53 0.11004 D54 0.12383 D55 -0.02013 D56 -0.01273 D57 -0.04128 D58 0.08641 D59 0.04046 D60 0.05354 D61 0.01692 D62 -0.02902 D63 -0.01595 D64 0.02592 D65 -0.02003 D66 -0.00695 D67 -0.01169 D68 0.08665 D69 0.01380 D70 -0.01230 D71 0.08604 D72 0.01319 D73 -0.02644 D74 0.07189 D75 -0.00095 D76 0.00192 D77 0.01552 D78 0.02372 D79 -0.05170 D80 -0.00829 D81 0.05206 D82 0.00433 D83 -0.02643 D84 -0.00307 D85 -0.00594 D86 -0.09674 D87 -0.02956 D88 0.00106 D89 -0.00186 D90 -0.00606 D91 0.01526 D92 0.01234 D93 0.00814 D94 0.01161 D95 0.00869 D96 0.00449 D97 0.00780 D98 -0.01689 D99 0.00105 D100 0.09414 D101 0.05183 D102 0.07703 D103 -0.04100 D104 -0.01603 D105 -0.01648 D106 0.03521 D107 0.02656 D108 0.04490 D109 -0.01773 D110 -0.02638 D111 -0.00804 D112 -0.01102 D113 -0.01967 D114 -0.00133 D115 0.02218 D116 0.03551 D117 0.03204 D118 -0.03655 D119 -0.02322 D120 -0.02668 D121 -0.01922 D122 -0.00589 D123 -0.00935 D124 -0.00819 D125 -0.01750 D126 0.02096 D127 -0.03090 D128 -0.04021 D129 -0.00175 D130 -0.03268 D131 -0.04199 D132 -0.00353 D133 -0.01836 D134 -0.00489 D135 -0.01057 D136 -0.00971 D137 0.00376 D138 -0.00193 D139 -0.00734 D140 0.00613 D141 0.00044 D142 0.00496 D143 -0.00618 D144 -0.00189 D145 0.02189 D146 0.00955 D147 0.02129 D148 -0.00223 D149 -0.01457 D150 -0.00283 D151 0.01163 D152 -0.00072 D153 0.01102 D154 0.03478 D155 0.04993 D156 0.04068 D157 -0.02890 D158 -0.01376 D159 -0.02300 D160 -0.00487 D161 0.01028 D162 0.00103 D163 0.00118 D164 -0.01743 D165 0.00744 D166 0.00461 D167 0.04747 D168 0.00256 D169 0.00162 D170 0.04448 D171 -0.00043 D172 -0.00580 D173 0.03706 D174 -0.00785 D175 0.01319 D176 -0.00420 D177 -0.00127 D178 0.01023 D179 -0.00712 D180 -0.00161 D181 -0.07523 D182 -0.02912 D183 -0.07621 D184 0.02540 D185 -0.04451 D186 0.00380 D187 -0.02980 D188 -0.01491 D189 -0.00260 D190 -0.00043 D191 0.01446 D192 0.02677 D193 -0.03310 D194 -0.01821 D195 -0.00590 D196 0.02081 D197 -0.03303 D198 -0.03237 D199 0.06085 D200 0.00701 D201 0.00767 D202 0.03000 D203 -0.02383 D204 -0.02317 D205 0.01138 D206 0.00013 D207 0.01609 D208 0.01458 D209 0.06052 D210 0.02594 D211 -0.02061 D212 0.02533 D213 -0.00926 D214 -0.01076 D215 0.03518 D216 0.00059 D217 0.04095 D218 0.01004 D219 0.01379 D220 0.02464 D221 -0.00626 D222 -0.00252 D223 0.02585 D224 -0.00505 D225 -0.00131 D226 0.00998 D227 0.02916 D228 0.00344 D229 0.01490 D230 0.03408 D231 0.00835 D232 0.00721 D233 0.02639 D234 0.00067 D235 -0.01250 D236 -0.03503 D237 0.00133 D238 -0.02984 D239 0.01070 D240 -0.00759 D241 0.03539 D242 -0.00910 D243 0.00426 D244 0.00799 D245 -0.01705 D246 -0.00108 D247 -0.03325 D248 -0.05828 D249 -0.04232 D250 0.02240 D251 -0.00263 D252 0.01333 D253 0.08433 D254 0.05855 D255 0.06388 D256 0.02727 D257 0.02873 D258 0.05515 D259 -0.01215 D260 0.03335 D261 -0.01699 D262 -0.01300 D263 -0.01566 D264 -0.02032 DIIS coeff's: 2.66350 -2.77413 1.13185 -0.57258 0.44337 DIIS coeff's: 0.00592 0.08219 -0.22679 0.24292 -0.04304 DIIS coeff's: -0.30248 0.34927 Cosine: 0.491 > 0.000 Length: 0.286 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00879195 RMS(Int)= 0.00010228 Iteration 2 RMS(Cart)= 0.00011873 RMS(Int)= 0.00002260 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002260 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92840 0.00062 0.00004 0.00030 0.00035 2.92876 R2 2.70967 -0.00052 -0.00009 0.00039 0.00029 2.70996 R3 2.90595 -0.00021 -0.00218 0.00136 -0.00085 2.90510 R4 2.08074 0.00007 -0.00001 -0.00014 -0.00016 2.08058 R5 2.72299 0.00053 0.00010 -0.00016 -0.00002 2.72297 R6 2.89847 0.00079 0.00027 -0.00020 0.00007 2.89854 R7 2.06410 0.00015 -0.00013 -0.00002 -0.00015 2.06396 R8 2.63247 -0.00021 -0.00008 0.00051 0.00043 2.63290 R9 2.89116 -0.00089 0.00039 -0.00074 -0.00039 2.89077 R10 2.70615 -0.00030 0.00070 -0.00079 -0.00009 2.70606 R11 2.06964 0.00081 0.00046 -0.00018 0.00028 2.06992 R12 2.65010 0.00068 -0.00008 0.00010 0.00005 2.65016 R13 2.67986 -0.00011 0.00000 0.00005 0.00006 2.67992 R14 2.07226 0.00012 -0.00012 0.00004 -0.00007 2.07219 R15 2.07425 0.00003 0.00006 -0.00000 0.00005 2.07430 R16 2.69770 0.00049 -0.00077 0.00048 -0.00029 2.69741 R17 2.94694 0.00017 -0.00046 0.00041 -0.00004 2.94690 R18 2.08365 -0.00017 0.00008 -0.00013 -0.00004 2.08360 R19 2.88257 -0.00121 -0.00125 0.00082 -0.00044 2.88213 R20 2.69103 -0.00041 0.00120 -0.00022 0.00098 2.69201 R21 2.07046 0.00008 -0.00040 0.00007 -0.00033 2.07013 R22 1.83707 0.00066 0.00078 -0.00053 0.00024 1.83732 R23 2.69036 0.00006 0.00026 -0.00021 0.00005 2.69041 R24 2.06294 -0.00021 0.00009 0.00000 0.00009 2.06303 R25 2.64383 0.00175 -0.00085 0.00057 -0.00028 2.64355 R26 2.70193 0.00059 0.00005 0.00026 0.00030 2.70224 R27 2.88615 0.00058 0.00010 -0.00010 0.00002 2.88616 R28 2.68932 -0.00019 0.00003 0.00013 0.00016 2.68948 R29 2.07273 0.00016 0.00026 -0.00021 0.00005 2.07278 R30 1.83941 0.00010 0.00003 0.00010 0.00013 1.83955 R31 2.71389 0.00030 -0.00002 0.00023 0.00021 2.71410 R32 2.67872 -0.00094 0.00005 0.00015 0.00020 2.67892 R33 2.90389 0.00027 -0.00041 0.00053 0.00012 2.90401 R34 2.07227 -0.00012 0.00013 -0.00007 0.00006 2.07233 R35 2.91238 -0.00022 0.00001 0.00009 0.00009 2.91246 R36 2.88426 -0.00025 -0.00033 0.00029 -0.00004 2.88422 R37 2.07057 0.00025 0.00010 -0.00014 -0.00004 2.07053 R38 2.87845 0.00058 -0.00010 -0.00011 -0.00021 2.87824 R39 2.68244 0.00008 0.00000 0.00001 0.00001 2.68245 R40 2.08154 -0.00016 0.00001 -0.00001 0.00000 2.08155 R41 1.83613 -0.00009 -0.00015 0.00016 0.00001 1.83614 R42 2.91206 0.00031 -0.00000 0.00004 0.00004 2.91210 R43 2.90381 0.00092 -0.00031 0.00015 -0.00017 2.90364 R44 2.07043 0.00012 -0.00014 0.00009 -0.00005 2.07038 R45 2.72637 -0.00039 0.00013 0.00000 0.00014 2.72650 R46 2.88535 0.00034 -0.00010 -0.00004 -0.00015 2.88521 R47 2.66890 0.00007 0.00012 -0.00011 0.00001 2.66891 R48 2.08752 -0.00007 0.00003 -0.00002 0.00001 2.08752 R49 2.70487 -0.00007 0.00017 -0.00007 0.00010 2.70497 R50 2.08145 -0.00018 0.00002 -0.00002 0.00000 2.08145 R51 2.68891 0.00029 -0.00073 0.00057 -0.00017 2.68875 R52 2.07724 0.00004 0.00029 -0.00033 -0.00004 2.07720 R53 2.08483 -0.00038 0.00017 -0.00013 0.00005 2.08488 R54 1.83796 -0.00000 -0.00008 0.00012 0.00004 1.83800 R55 2.72176 -0.00026 0.00010 0.00003 0.00014 2.72189 R56 2.87587 -0.00046 -0.00040 0.00038 -0.00003 2.87584 R57 2.07791 0.00004 0.00006 -0.00009 -0.00003 2.07788 R58 2.90800 0.00023 0.00000 -0.00003 -0.00003 2.90797 R59 2.69277 -0.00026 -0.00009 0.00020 0.00010 2.69288 R60 2.07052 0.00011 -0.00008 0.00003 -0.00005 2.07047 R61 2.92536 0.00027 -0.00069 0.00041 -0.00027 2.92509 R62 2.86263 -0.00011 -0.00025 0.00032 0.00007 2.86271 R63 2.06880 -0.00023 0.00009 0.00000 0.00009 2.06889 R64 2.88975 0.00041 0.00005 0.00026 0.00032 2.89007 R65 2.71377 0.00071 0.00019 -0.00010 0.00009 2.71386 R66 2.06546 -0.00015 0.00005 -0.00005 0.00000 2.06546 R67 1.83858 0.00009 -0.00014 0.00012 -0.00002 1.83856 R68 1.82945 -0.00004 -0.00013 0.00017 0.00003 1.82948 R69 1.83007 0.00016 -0.00004 0.00009 0.00005 1.83012 R70 2.64559 -0.00028 0.00034 -0.00034 0.00000 2.64559 R71 2.67591 -0.00090 0.00005 0.00030 0.00036 2.67626 R72 2.08142 0.00015 -0.00001 -0.00013 -0.00014 2.08128 R73 2.07709 -0.00009 0.00024 -0.00025 -0.00001 2.07708 R74 2.89559 0.00049 -0.00028 0.00034 0.00006 2.89565 R75 2.67556 -0.00217 -0.00027 0.00033 0.00006 2.67562 R76 2.07844 -0.00054 0.00001 -0.00003 -0.00002 2.07842 R77 1.83570 -0.00013 -0.00003 0.00005 0.00001 1.83572 R78 2.67248 -0.00091 -0.00014 0.00010 -0.00004 2.67243 R79 2.08794 0.00024 0.00017 -0.00022 -0.00004 2.08790 R80 2.71273 -0.00130 0.00024 -0.00002 0.00023 2.71295 R81 2.07782 0.00016 0.00006 -0.00015 -0.00010 2.07772 R82 2.07198 0.00009 0.00006 -0.00008 -0.00002 2.07196 R83 1.83804 -0.00056 -0.00005 0.00011 0.00006 1.83810 R84 2.68749 0.00046 -0.00064 0.00072 0.00008 2.68757 R85 2.07382 -0.00023 0.00011 -0.00009 0.00002 2.07384 R86 1.85324 -0.00044 -0.00006 0.00012 0.00006 1.85330 R87 1.83416 0.00158 -0.00001 -0.00008 -0.00009 1.83407 R88 1.84807 0.00013 -0.00002 0.00008 0.00006 1.84813 R89 1.83097 -0.00008 -0.00015 0.00017 0.00002 1.83099 R90 1.83430 -0.00019 -0.00005 0.00008 0.00003 1.83433 A1 1.82000 0.00189 -0.00098 0.00082 -0.00014 1.81986 A2 1.98456 -0.00006 -0.00161 0.00104 -0.00066 1.98390 A3 1.92511 -0.00001 0.00088 -0.00057 0.00033 1.92545 A4 1.93882 -0.00157 0.00043 -0.00014 0.00033 1.93915 A5 1.91131 0.00025 0.00039 -0.00039 -0.00001 1.91130 A6 1.88333 -0.00044 0.00089 -0.00076 0.00016 1.88349 A7 1.99578 -0.00077 0.00058 0.00063 0.00119 1.99697 A8 1.98477 -0.00006 0.00136 -0.00119 0.00014 1.98491 A9 1.89243 0.00024 -0.00177 0.00115 -0.00061 1.89182 A10 1.76565 -0.00067 0.00017 -0.00043 -0.00024 1.76541 A11 1.90515 0.00026 0.00002 -0.00061 -0.00059 1.90456 A12 1.91632 0.00104 -0.00022 0.00034 0.00011 1.91642 A13 2.07093 -0.00457 -0.00064 -0.00000 -0.00065 2.07029 A14 1.98242 -0.00012 0.00171 -0.00049 0.00124 1.98366 A15 1.89898 -0.00040 -0.00027 -0.00179 -0.00193 1.89704 A16 1.86923 0.00010 -0.00039 0.00050 0.00016 1.86939 A17 1.91480 -0.00073 -0.00158 -0.00037 -0.00188 1.91292 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-0.86401 D126 -2.93348 -0.00028 0.00123 -0.00142 -0.00019 -2.93367 D127 -2.79418 0.00048 0.00075 -0.00110 -0.00035 -2.79454 D128 1.36826 0.00058 0.00008 -0.00092 -0.00084 1.36742 D129 -0.70187 0.00005 0.00109 -0.00146 -0.00037 -0.70224 D130 -0.74561 0.00046 0.00055 -0.00074 -0.00019 -0.74580 D131 -2.86635 0.00055 -0.00011 -0.00056 -0.00068 -2.86702 D132 1.34671 0.00002 0.00089 -0.00110 -0.00020 1.34650 D133 1.15709 0.00029 -0.00165 0.00134 -0.00030 1.15678 D134 -3.03523 0.00011 -0.00142 0.00142 0.00000 -3.03523 D135 -0.96382 0.00018 -0.00163 0.00144 -0.00019 -0.96401 D136 -3.02421 0.00014 -0.00135 0.00115 -0.00019 -3.02440 D137 -0.93334 -0.00003 -0.00112 0.00123 0.00011 -0.93322 D138 1.13807 0.00004 -0.00132 0.00125 -0.00007 1.13800 D139 -0.89515 0.00010 -0.00139 0.00118 -0.00020 -0.89535 D140 1.19572 -0.00008 -0.00116 0.00126 0.00010 1.19582 D141 -3.01606 -0.00001 -0.00136 0.00128 -0.00008 -3.01614 D142 3.00224 -0.00013 0.00076 -0.00109 -0.00033 3.00192 D143 0.87727 0.00012 0.00004 -0.00029 -0.00026 0.87701 D144 -1.22379 0.00003 0.00019 -0.00039 -0.00019 -1.22398 D145 -3.04739 -0.00028 0.00154 -0.00052 0.00103 -3.04636 D146 1.13647 -0.00008 0.00168 -0.00070 0.00097 1.13745 D147 -0.96268 -0.00025 0.00182 -0.00080 0.00102 -0.96166 D148 -0.94644 -0.00001 0.00148 -0.00080 0.00068 -0.94576 D149 -3.04576 0.00019 0.00161 -0.00099 0.00063 -3.04514 D150 1.13827 0.00002 0.00176 -0.00108 0.00067 1.13894 D151 1.17810 -0.00015 0.00174 -0.00078 0.00096 1.17906 D152 -0.92122 0.00004 0.00187 -0.00097 0.00090 -0.92032 D153 -3.02038 -0.00012 0.00202 -0.00107 0.00095 -3.01943 D154 2.96998 -0.00046 0.00044 -0.00030 0.00014 2.97012 D155 -1.12100 -0.00064 0.00138 -0.00075 0.00063 -1.12037 D156 0.89366 -0.00054 0.00013 0.00016 0.00029 0.89395 D157 0.91543 0.00039 0.00001 -0.00035 -0.00034 0.91509 D158 3.10763 0.00020 0.00095 -0.00080 0.00015 3.10778 D159 -1.16089 0.00031 -0.00031 0.00011 -0.00019 -1.16108 D160 -1.19063 0.00006 -0.00090 0.00046 -0.00045 -1.19107 D161 1.00157 -0.00012 0.00004 0.00001 0.00005 1.00162 D162 3.01623 -0.00001 -0.00122 0.00092 -0.00030 3.01594 D163 0.98400 -0.00005 0.00242 -0.00120 0.00121 0.98521 D164 3.08269 -0.00012 0.00339 -0.00222 0.00117 3.08386 D165 -1.12646 -0.00018 0.00321 -0.00185 0.00136 -1.12509 D166 -1.05726 -0.00019 0.00179 -0.00129 0.00051 -1.05675 D167 3.02988 -0.00070 0.00165 -0.00099 0.00067 3.03054 D168 1.02490 -0.00011 0.00153 -0.00126 0.00027 1.02516 D169 3.10161 -0.00011 0.00120 -0.00104 0.00017 3.10177 D170 0.90556 -0.00063 0.00106 -0.00074 0.00033 0.90589 D171 -1.09942 -0.00003 0.00093 -0.00101 -0.00008 -1.09950 D172 0.96620 0.00000 0.00127 -0.00106 0.00022 0.96642 D173 -1.22985 -0.00052 0.00114 -0.00076 0.00037 -1.22947 D174 3.04836 0.00008 0.00101 -0.00103 -0.00003 3.04833 D175 -2.77131 -0.00024 0.00087 -0.00128 -0.00040 -2.77172 D176 -0.66900 0.00016 0.00173 -0.00185 -0.00013 -0.66913 D177 1.45005 -0.00000 0.00139 -0.00169 -0.00029 1.44976 D178 -1.56089 -0.00010 0.00010 0.00139 0.00149 -1.55940 D179 2.67227 0.00010 -0.00000 0.00119 0.00119 2.67346 D180 0.60696 0.00006 0.00019 0.00128 0.00147 0.60843 D181 -2.82730 0.00109 0.00017 0.00911 0.00928 -2.81802 D182 -0.72535 0.00050 0.00068 0.00910 0.00978 -0.71557 D183 1.37067 0.00111 0.00094 0.00836 0.00930 1.37997 D184 1.00871 -0.00026 -0.00124 0.00104 -0.00020 1.00851 D185 -3.10136 0.00038 -0.00175 0.00161 -0.00014 -3.10150 D186 -1.06321 -0.00010 -0.00130 0.00115 -0.00014 -1.06336 D187 0.92786 0.00033 0.00006 0.00012 0.00018 0.92804 D188 3.04230 0.00012 0.00009 0.00007 0.00016 3.04245 D189 -1.21342 0.00003 -0.00025 0.00048 0.00022 -1.21319 D190 -1.20103 0.00000 0.00025 -0.00003 0.00022 -1.20081 D191 0.91340 -0.00020 0.00028 -0.00008 0.00020 0.91360 D192 2.94087 -0.00029 -0.00006 0.00033 0.00026 2.94114 D193 3.02850 0.00039 -0.00025 0.00040 0.00015 3.02865 D194 -1.14025 0.00018 -0.00021 0.00035 0.00013 -1.14012 D195 0.88722 0.00009 -0.00056 0.00075 0.00020 0.88741 D196 -0.87966 -0.00027 -0.00172 0.00176 0.00004 -0.87961 D197 -3.06981 0.00049 -0.00135 0.00143 0.00008 -3.06973 D198 1.15588 0.00048 -0.00181 0.00166 -0.00015 1.15573 D199 -3.07684 -0.00085 -0.00157 0.00153 -0.00003 -3.07687 D200 1.01619 -0.00009 -0.00120 0.00120 0.00001 1.01620 D201 -1.04130 -0.00010 -0.00166 0.00143 -0.00022 -1.04153 D202 1.19152 -0.00043 -0.00161 0.00164 0.00003 1.19156 D203 -0.99864 0.00033 -0.00123 0.00131 0.00007 -0.99856 D204 -3.05613 0.00032 -0.00170 0.00154 -0.00016 -3.05628 D205 -1.37719 -0.00010 -0.00121 0.00227 0.00106 -1.37613 D206 0.80612 0.00008 -0.00123 0.00277 0.00154 0.80766 D207 2.85886 -0.00012 -0.00052 0.00187 0.00135 2.86022 D208 -0.93514 -0.00011 -0.00118 -0.00054 -0.00171 -0.93685 D209 -3.12790 -0.00088 -0.00078 -0.00090 -0.00167 -3.12956 D210 1.10385 -0.00033 -0.00155 -0.00046 -0.00201 1.10184 D211 -2.99619 0.00033 -0.00163 -0.00007 -0.00170 -2.99789 D212 1.09424 -0.00044 -0.00122 -0.00043 -0.00166 1.09258 D213 -0.95721 0.00011 -0.00200 -0.00000 -0.00200 -0.95920 D214 1.18452 0.00022 -0.00183 0.00011 -0.00172 1.18280 D215 -1.00824 -0.00055 -0.00142 -0.00025 -0.00168 -1.00992 D216 -3.05968 -0.00000 -0.00220 0.00018 -0.00202 -3.06170 D217 1.23797 -0.00045 0.00051 0.00237 0.00289 1.24086 D218 -0.87588 -0.00005 0.00081 0.00192 0.00273 -0.87315 D219 -2.94915 -0.00005 0.00073 0.00183 0.00257 -2.94658 D220 -2.94172 -0.00038 0.00052 0.00174 0.00226 -2.93946 D221 1.22762 0.00002 0.00082 0.00129 0.00211 1.22972 D222 -0.84565 0.00002 0.00074 0.00120 0.00194 -0.84371 D223 -0.84258 -0.00043 0.00064 0.00177 0.00241 -0.84017 D224 -2.95644 -0.00003 0.00094 0.00132 0.00225 -2.95418 D225 1.25349 -0.00003 0.00086 0.00123 0.00209 1.25557 D226 1.00613 -0.00013 -0.00078 0.00198 0.00119 1.00732 D227 -3.09460 -0.00040 -0.00169 0.00281 0.00111 -3.09348 D228 -1.02833 -0.00001 -0.00069 0.00220 0.00151 -1.02682 D229 -3.10325 -0.00032 -0.00096 0.00192 0.00096 -3.10228 D230 -0.92079 -0.00058 -0.00187 0.00276 0.00089 -0.91990 D231 1.14547 -0.00020 -0.00087 0.00215 0.00128 1.14676 D232 -1.06826 -0.00011 -0.00085 0.00218 0.00133 -1.06693 D233 1.11420 -0.00037 -0.00177 0.00302 0.00125 1.11545 D234 -3.10273 0.00001 -0.00077 0.00241 0.00165 -3.10107 D235 1.39471 0.00015 -0.00693 0.00641 -0.00053 1.39418 D236 -0.76507 0.00061 -0.00739 0.00691 -0.00047 -0.76555 D237 -2.84434 -0.00002 -0.00699 0.00654 -0.00044 -2.84478 D238 -0.99401 0.00037 -0.00149 0.00112 -0.00038 -0.99439 D239 1.10340 -0.00021 -0.00164 0.00152 -0.00012 1.10328 D240 -3.08256 0.00007 -0.00164 0.00131 -0.00033 -3.08289 D241 3.07219 -0.00047 -0.00083 -0.00241 -0.00323 3.06896 D242 0.99945 0.00022 -0.00066 -0.00283 -0.00349 0.99596 D243 -1.10271 -0.00014 -0.00097 -0.00236 -0.00333 -1.10604 D244 0.90285 -0.00011 0.00288 -0.00268 0.00021 0.90306 D245 -1.26713 0.00024 0.00253 -0.00251 0.00002 -1.26711 D246 2.93873 0.00002 0.00261 -0.00249 0.00012 2.93886 D247 3.10018 0.00047 0.00240 -0.00251 -0.00012 3.10007 D248 0.93020 0.00082 0.00205 -0.00235 -0.00030 0.92990 D249 -1.14712 0.00060 0.00213 -0.00233 -0.00020 -1.14732 D250 -1.15480 -0.00030 0.00282 -0.00265 0.00018 -1.15463 D251 2.95840 0.00005 0.00247 -0.00248 -0.00001 2.95839 D252 0.88108 -0.00017 0.00256 -0.00246 0.00010 0.88118 D253 1.47567 -0.00119 -0.00052 0.00199 0.00146 1.47714 D254 -0.70598 -0.00082 0.00049 0.00130 0.00180 -0.70418 D255 -2.73144 -0.00091 0.00005 0.00165 0.00171 -2.72973 D256 1.81155 -0.00031 0.00085 0.00216 0.00300 1.81456 D257 -0.33540 -0.00045 0.00146 0.00189 0.00335 -0.33205 D258 -2.41286 -0.00079 0.00116 0.00198 0.00314 -2.40972 D259 -3.00003 0.00019 -0.00381 0.00181 -0.00200 -3.00203 D260 -0.90069 -0.00039 -0.00392 0.00221 -0.00171 -0.90240 D261 1.20739 0.00020 -0.00373 0.00180 -0.00193 1.20545 D262 1.06488 0.00023 0.00099 -0.00180 -0.00081 1.06406 D263 -3.05711 0.00020 0.00091 -0.00163 -0.00072 -3.05783 D264 -0.98030 0.00027 0.00111 -0.00180 -0.00069 -0.98099 Item Value Threshold Converged? Maximum Force 0.004569 0.002500 NO RMS Force 0.000709 0.001667 YES Maximum Displacement 0.050320 0.010000 NO RMS Displacement 0.008804 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072420 0.760861 -1.604732 2 6 0 0.725288 -0.562483 -1.484742 3 8 0 -0.876451 0.797796 -0.417856 4 6 0 0.817064 2.010298 -1.709882 5 8 0 1.972889 -0.573411 -2.205619 6 6 0 0.013277 -1.770798 -2.105773 7 6 0 -1.924997 1.712777 -0.350328 8 6 0 2.081177 1.795359 -2.544084 9 8 0 0.045353 3.076960 -2.273153 10 6 0 2.813732 0.541631 -2.077570 11 8 0 -1.267665 -2.045785 -1.562884 12 8 0 -2.955732 1.007908 0.341221 13 6 0 -1.546041 3.024830 0.402492 14 8 0 2.901376 2.959289 -2.500741 15 8 0 3.224213 0.809081 -0.740815 16 6 0 -1.425381 -3.231152 -0.836958 17 6 0 -4.206952 1.685425 0.483380 18 6 0 -2.720086 3.507893 1.251541 19 8 0 -0.398353 2.816416 1.217907 20 6 0 4.017192 -0.190105 -0.080813 21 8 0 -1.183836 -3.095122 0.553298 22 6 0 -2.864434 -3.722361 -1.059232 23 6 0 -4.038879 3.216093 0.547647 24 6 0 -5.211531 1.231565 -0.572231 25 8 0 -2.546008 4.895241 1.496325 26 6 0 3.771142 -0.013212 1.430116 27 6 0 5.506547 -0.008816 -0.412351 28 6 0 -2.058655 -2.189237 1.257390 29 6 0 -3.817893 -2.705750 -0.435939 30 8 0 -3.117592 -3.897874 -2.437556 31 8 0 -5.075367 3.820807 1.327999 32 8 0 -5.620844 -0.088041 -0.232338 33 8 0 4.629589 -0.896592 2.176676 34 6 0 2.343142 -0.306812 1.866676 35 6 0 6.378112 -0.913866 0.476057 36 8 0 5.778109 -0.209393 -1.796791 37 6 0 -3.539770 -2.595199 1.063849 38 6 0 -1.678479 -2.262597 2.721953 39 8 0 -5.184406 -3.029418 -0.736443 40 6 0 6.003266 -0.746140 1.952315 41 8 0 1.959718 -1.591091 1.409201 42 8 0 7.762074 -0.704728 0.262481 43 8 0 -4.424821 -1.716121 1.730066 44 8 0 -0.403801 -1.632001 2.918390 45 8 0 6.500600 0.528624 2.339992 46 1 0 -0.725590 0.734573 -2.490662 47 1 0 0.921464 -0.751943 -0.427143 48 1 0 1.117020 2.278954 -0.691231 49 1 0 0.673734 -2.638547 -1.990698 50 1 0 -0.115011 -1.585320 -3.180029 51 1 0 -2.265099 1.980877 -1.364314 52 1 0 1.808177 1.655445 -3.595722 53 1 0 0.692595 3.725286 -2.598814 54 1 0 3.685965 0.320575 -2.695774 55 1 0 -1.334468 3.786432 -0.357984 56 1 0 3.368512 2.916589 -1.647772 57 1 0 -0.703095 -3.986700 -1.168696 58 1 0 -4.591684 1.373988 1.460875 59 1 0 -2.708282 2.941818 2.196389 60 1 0 -0.234530 3.668108 1.655941 61 1 0 3.673644 -1.186344 -0.380513 62 1 0 -2.963551 -4.682312 -0.521677 63 1 0 -4.019571 3.667363 -0.456939 64 1 0 -4.747894 1.266742 -1.568251 65 1 0 -6.079594 1.912491 -0.575279 66 1 0 -3.368816 5.189765 1.923231 67 1 0 4.000588 1.028920 1.695365 68 1 0 5.774903 1.035522 -0.217967 69 1 0 -1.914663 -1.167001 0.892818 70 1 0 -3.647649 -1.734363 -0.907178 71 1 0 -4.086277 -3.865706 -2.522382 72 1 0 -5.821558 4.032012 0.748476 73 1 0 -6.020926 -0.540216 -0.989556 74 1 0 2.315242 -0.248248 2.966132 75 1 0 1.684694 0.481592 1.475552 76 1 0 6.171527 -1.962873 0.218023 77 1 0 5.804239 -1.166143 -1.962926 78 1 0 -3.676378 -3.595023 1.513761 79 1 0 -1.639032 -3.316620 3.032340 80 1 0 -2.449683 -1.743650 3.303426 81 1 0 -5.459019 -3.733598 -0.124217 82 1 0 6.476003 -1.533840 2.552647 83 1 0 1.063825 -1.765599 1.768007 84 1 0 8.020651 0.046972 0.819302 85 1 0 -4.835361 -1.131316 1.062295 86 1 0 -0.126144 -1.803134 3.830762 87 1 0 6.342198 0.624865 3.292820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1013758 0.0473213 0.0410113 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.4497570988 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33373847 A.U. after 10 cycles Convg = 0.2009D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004579295 RMS 0.000717427 Step number 80 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.96D-01 RLast= 1.02D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -121.41267 0.00150 0.00224 0.00234 0.00307 Eigenvalues --- 0.00328 0.00355 0.00375 0.00472 0.00495 Eigenvalues --- 0.00549 0.00660 0.00699 0.00750 0.00789 Eigenvalues --- 0.00851 0.00945 0.01010 0.01114 0.01154 Eigenvalues --- 0.01232 0.01285 0.01319 0.01336 0.01374 Eigenvalues --- 0.01436 0.01455 0.01478 0.01548 0.01807 Eigenvalues --- 0.01965 0.02325 0.02533 0.02665 0.02836 Eigenvalues --- 0.02986 0.03039 0.03091 0.03164 0.03324 Eigenvalues --- 0.03449 0.03665 0.04124 0.04237 0.04276 Eigenvalues --- 0.04369 0.04484 0.04546 0.04559 0.04620 Eigenvalues --- 0.04653 0.04708 0.04775 0.04842 0.04856 Eigenvalues --- 0.04921 0.04964 0.05049 0.05053 0.05108 Eigenvalues --- 0.05213 0.05261 0.05288 0.05301 0.05469 Eigenvalues --- 0.05551 0.05633 0.05671 0.05777 0.05869 Eigenvalues --- 0.05905 0.05986 0.06008 0.06067 0.06124 Eigenvalues --- 0.06225 0.06297 0.06382 0.06480 0.06513 Eigenvalues --- 0.06587 0.06686 0.06756 0.06884 0.06935 Eigenvalues --- 0.06970 0.07051 0.07128 0.07175 0.07301 Eigenvalues --- 0.07327 0.07412 0.07595 0.07710 0.08062 Eigenvalues --- 0.08153 0.08354 0.08632 0.08987 0.09087 Eigenvalues --- 0.09471 0.09767 0.10323 0.10494 0.10863 Eigenvalues --- 0.10998 0.11136 0.11243 0.11412 0.11672 Eigenvalues --- 0.11817 0.12117 0.12643 0.13252 0.13669 Eigenvalues --- 0.13828 0.13918 0.14043 0.14835 0.15171 Eigenvalues --- 0.15601 0.15807 0.15934 0.15997 0.16025 Eigenvalues --- 0.16032 0.16083 0.16126 0.16155 0.16325 Eigenvalues --- 0.16388 0.16437 0.16570 0.16790 0.17081 Eigenvalues --- 0.17099 0.17352 0.17567 0.17901 0.18084 Eigenvalues --- 0.18353 0.18567 0.18990 0.19164 0.19419 Eigenvalues --- 0.19850 0.19899 0.20064 0.20355 0.20670 Eigenvalues --- 0.21068 0.21493 0.21841 0.22395 0.22528 Eigenvalues --- 0.23789 0.23944 0.24576 0.25534 0.25629 Eigenvalues --- 0.26116 0.26262 0.26643 0.26756 0.26952 Eigenvalues --- 0.27024 0.27131 0.27168 0.27521 0.27696 Eigenvalues --- 0.27802 0.27892 0.28281 0.28488 0.29112 Eigenvalues --- 0.29318 0.30239 0.32098 0.32394 0.33901 Eigenvalues --- 0.34032 0.34188 0.34216 0.34265 0.34274 Eigenvalues --- 0.34295 0.34318 0.34325 0.34345 0.34371 Eigenvalues --- 0.34397 0.34422 0.34432 0.34476 0.34501 Eigenvalues --- 0.34530 0.34549 0.34580 0.34603 0.34623 Eigenvalues --- 0.34640 0.34717 0.34764 0.34802 0.34915 Eigenvalues --- 0.34919 0.35332 0.36228 0.36645 0.37691 Eigenvalues --- 0.37761 0.38049 0.38079 0.38550 0.38849 Eigenvalues --- 0.39074 0.39168 0.39734 0.40050 0.40677 Eigenvalues --- 0.40986 0.41231 0.41307 0.41454 0.41609 Eigenvalues --- 0.41804 0.41935 0.42184 0.42366 0.42765 Eigenvalues --- 0.42926 0.43799 0.44249 0.47046 0.49406 Eigenvalues --- 0.50207 0.51049 0.51138 0.51180 0.51241 Eigenvalues --- 0.51343 0.51384 0.51416 0.51454 0.51522 Eigenvalues --- 0.51611 0.51806 0.52129 0.53616 0.55779 Eigenvalues --- 0.69496 0.87356 2.56491 6.72731 15.37290 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 121.412672 Eigenvector: 1 R1 -0.03124 R2 0.03356 R3 -0.01280 R4 -0.01711 R5 -0.00443 R6 -0.03536 R7 -0.01376 R8 0.01501 R9 0.02608 R10 0.01150 R11 -0.01819 R12 -0.06534 R13 0.01646 R14 -0.00637 R15 -0.00363 R16 -0.03582 R17 -0.00756 R18 0.01524 R19 0.06674 R20 0.02999 R21 -0.00973 R22 -0.00378 R23 -0.03203 R24 0.02068 R25 -0.10148 R26 -0.03495 R27 -0.04066 R28 0.00958 R29 -0.01270 R30 0.00303 R31 -0.02479 R32 0.07681 R33 -0.01334 R34 0.01055 R35 0.01775 R36 0.01968 R37 -0.01753 R38 -0.04082 R39 -0.00510 R40 0.01157 R41 0.00441 R42 -0.03579 R43 -0.07415 R44 -0.00780 R45 0.03956 R46 -0.03201 R47 -0.00334 R48 0.00645 R49 0.00681 R50 0.01269 R51 -0.01697 R52 -0.00391 R53 0.02516 R54 0.00079 R55 0.01933 R56 0.01573 R57 -0.00214 R58 -0.01488 R59 0.02330 R60 -0.00705 R61 -0.02337 R62 0.02253 R63 0.01672 R64 -0.02632 R65 -0.04448 R66 0.01182 R67 -0.00502 R68 0.00289 R69 -0.01568 R70 0.01906 R71 0.06126 R72 -0.01209 R73 0.00546 R74 -0.03265 R75 0.15167 R76 0.03692 R77 0.00742 R78 0.06288 R79 -0.01710 R80 0.08050 R81 -0.01283 R82 -0.00645 R83 0.04086 R84 -0.02482 R85 0.01618 R86 0.02910 R87 -0.11062 R88 -0.00495 R89 0.00711 R90 0.01385 A1 -0.10908 A2 -0.00250 A3 0.01212 A4 0.09071 A5 -0.01335 A6 0.01943 A7 0.04028 A8 0.01950 A9 -0.01828 A10 0.03458 A11 -0.00951 A12 -0.06900 A13 0.23441 A14 0.00490 A15 0.01869 A16 -0.02074 A17 0.01623 A18 -0.02227 A19 0.00213 A20 -0.04654 A21 -0.09737 A22 -0.03297 A23 0.10343 A24 0.04029 A25 -0.00041 A26 -0.00681 A27 -0.07701 A28 0.02515 A29 0.02289 A30 0.01737 A31 -0.01187 A32 0.02017 A33 -0.02480 A34 -0.00132 A35 0.02848 A36 0.02725 A37 -0.00888 A38 -0.01969 A39 0.00459 A40 0.04346 A41 -0.16830 A42 0.00473 A43 0.12968 A44 -0.01328 A45 -0.00108 A46 0.12052 A47 0.01356 A48 -0.00466 A49 0.01306 A50 -0.00450 A51 -0.04089 A52 0.03175 A53 0.00688 A54 0.02547 A55 -0.22675 A56 -0.04349 A57 0.00661 A58 0.03504 A59 -0.00589 A60 0.00898 A61 -0.00132 A62 -0.01749 A63 0.14095 A64 -0.05318 A65 -0.14257 A66 0.05320 A67 0.02343 A68 0.00876 A69 0.00440 A70 -0.01095 A71 -0.00439 A72 -0.00462 A73 0.00662 A74 0.00356 A75 0.07085 A76 -0.07063 A77 -0.00383 A78 0.03206 A79 -0.04599 A80 0.01899 A81 0.00049 A82 -0.01957 A83 0.01513 A84 0.00002 A85 -0.00437 A86 0.00027 A87 0.00802 A88 0.02196 A89 0.01465 A90 -0.02051 A91 -0.02870 A92 0.00648 A93 0.00588 A94 0.14239 A95 -0.00741 A96 -0.06238 A97 -0.06091 A98 -0.01645 A99 0.00310 A100 -0.01870 A101 -0.01777 A102 -0.08081 A103 0.02979 A104 0.06242 A105 -0.00679 A106 0.01492 A107 -0.00289 A108 -0.05426 A109 0.01431 A110 0.04438 A111 -0.01068 A112 0.01011 A113 -0.02801 A114 0.05878 A115 -0.01528 A116 -0.03199 A117 0.01768 A118 -0.00095 A119 0.04754 A120 0.01357 A121 -0.01169 A122 -0.06775 A123 -0.01888 A124 0.03674 A125 0.00597 A126 -0.01275 A127 -0.15742 A128 -0.01385 A129 -0.01130 A130 0.04383 A131 -0.01391 A132 -0.00423 A133 -0.00900 A134 -0.00329 A135 0.02721 A136 -0.09155 A137 0.00456 A138 0.07735 A139 -0.05893 A140 0.04143 A141 0.01818 A142 0.01104 A143 0.04441 A144 -0.00198 A145 -0.06622 A146 0.00560 A147 0.00848 A148 0.09297 A149 -0.00042 A150 -0.01232 A151 -0.02154 A152 -0.06128 A153 0.00300 A154 -0.07497 A155 -0.03222 A156 0.01283 A157 0.01465 A158 0.04195 A159 -0.01152 A160 -0.02862 A161 0.00033 A162 0.23924 A163 -0.03044 A164 -0.05308 A165 -0.04715 D1 -0.05796 D2 -0.14536 D3 -0.05658 D4 -0.02060 D5 -0.10800 D6 -0.01922 D7 0.01182 D8 -0.07559 D9 0.01319 D10 0.01790 D11 0.03887 D12 -0.03295 D13 -0.01263 D14 0.02524 D15 0.02630 D16 -0.09069 D17 -0.05282 D18 -0.05176 D19 -0.04061 D20 -0.00275 D21 -0.00169 D22 0.01543 D23 0.08335 D24 0.01854 D25 0.05744 D26 0.09647 D27 0.06827 D28 -0.02413 D29 0.01491 D30 -0.01330 D31 -0.00361 D32 0.03542 D33 0.00722 D34 -0.09588 D35 -0.11068 D36 -0.05045 D37 0.05205 D38 0.03564 D39 0.04360 D40 0.01256 D41 -0.00384 D42 0.00411 D43 0.01379 D44 -0.00261 D45 0.00535 D46 -0.02152 D47 0.00778 D48 -0.00840 D49 0.00016 D50 0.08647 D51 -0.01015 D52 0.19280 D53 0.11002 D54 0.12384 D55 -0.02010 D56 -0.01272 D57 -0.04129 D58 0.08641 D59 0.04046 D60 0.05353 D61 0.01692 D62 -0.02903 D63 -0.01595 D64 0.02592 D65 -0.02003 D66 -0.00695 D67 -0.01171 D68 0.08669 D69 0.01379 D70 -0.01233 D71 0.08607 D72 0.01317 D73 -0.02645 D74 0.07195 D75 -0.00095 D76 0.00188 D77 0.01555 D78 0.02373 D79 -0.05173 D80 -0.00831 D81 0.05204 D82 0.00432 D83 -0.02648 D84 -0.00309 D85 -0.00593 D86 -0.09674 D87 -0.02956 D88 0.00105 D89 -0.00187 D90 -0.00606 D91 0.01526 D92 0.01234 D93 0.00814 D94 0.01161 D95 0.00869 D96 0.00449 D97 0.00780 D98 -0.01689 D99 0.00105 D100 0.09413 D101 0.05186 D102 0.07702 D103 -0.04104 D104 -0.01603 D105 -0.01649 D106 0.03522 D107 0.02656 D108 0.04490 D109 -0.01772 D110 -0.02638 D111 -0.00804 D112 -0.01102 D113 -0.01967 D114 -0.00133 D115 0.02218 D116 0.03551 D117 0.03205 D118 -0.03656 D119 -0.02324 D120 -0.02670 D121 -0.01922 D122 -0.00589 D123 -0.00935 D124 -0.00815 D125 -0.01748 D126 0.02098 D127 -0.03090 D128 -0.04024 D129 -0.00177 D130 -0.03267 D131 -0.04200 D132 -0.00354 D133 -0.01837 D134 -0.00490 D135 -0.01058 D136 -0.00972 D137 0.00375 D138 -0.00194 D139 -0.00735 D140 0.00612 D141 0.00044 D142 0.00496 D143 -0.00618 D144 -0.00190 D145 0.02186 D146 0.00951 D147 0.02126 D148 -0.00222 D149 -0.01457 D150 -0.00282 D151 0.01162 D152 -0.00073 D153 0.01102 D154 0.03476 D155 0.04991 D156 0.04067 D157 -0.02890 D158 -0.01376 D159 -0.02300 D160 -0.00488 D161 0.01027 D162 0.00103 D163 0.00118 D164 -0.01744 D165 0.00744 D166 0.00462 D167 0.04747 D168 0.00257 D169 0.00163 D170 0.04448 D171 -0.00042 D172 -0.00579 D173 0.03706 D174 -0.00784 D175 0.01319 D176 -0.00420 D177 -0.00126 D178 0.01022 D179 -0.00711 D180 -0.00161 D181 -0.07524 D182 -0.02913 D183 -0.07621 D184 0.02539 D185 -0.04452 D186 0.00379 D187 -0.02981 D188 -0.01491 D189 -0.00261 D190 -0.00043 D191 0.01447 D192 0.02677 D193 -0.03311 D194 -0.01820 D195 -0.00591 D196 0.02081 D197 -0.03303 D198 -0.03236 D199 0.06084 D200 0.00700 D201 0.00766 D202 0.03000 D203 -0.02384 D204 -0.02318 D205 0.01138 D206 0.00011 D207 0.01608 D208 0.01459 D209 0.06054 D210 0.02595 D211 -0.02061 D212 0.02534 D213 -0.00926 D214 -0.01077 D215 0.03518 D216 0.00059 D217 0.04094 D218 0.01003 D219 0.01378 D220 0.02465 D221 -0.00626 D222 -0.00251 D223 0.02586 D224 -0.00505 D225 -0.00130 D226 0.01000 D227 0.02917 D228 0.00345 D229 0.01491 D230 0.03408 D231 0.00836 D232 0.00722 D233 0.02639 D234 0.00067 D235 -0.01250 D236 -0.03505 D237 0.00134 D238 -0.02983 D239 0.01070 D240 -0.00759 D241 0.03541 D242 -0.00909 D243 0.00426 D244 0.00799 D245 -0.01704 D246 -0.00108 D247 -0.03325 D248 -0.05828 D249 -0.04232 D250 0.02239 D251 -0.00264 D252 0.01333 D253 0.08433 D254 0.05858 D255 0.06387 D256 0.02726 D257 0.02872 D258 0.05516 D259 -0.01216 D260 0.03333 D261 -0.01697 D262 -0.01300 D263 -0.01565 D264 -0.02032 DIIS coeff's: 1.66827 1.08852 -2.73432 0.97590 -0.40755 DIIS coeff's: 0.40087 -0.06035 0.02458 -0.15003 0.19890 DIIS coeff's: -0.01992 -0.21826 0.23339 Cosine: 0.832 > 0.000 Length: 0.384 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01594494 RMS(Int)= 0.00034208 Iteration 2 RMS(Cart)= 0.00039705 RMS(Int)= 0.00001473 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001472 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92876 0.00063 0.00040 0.00001 0.00042 2.92918 R2 2.70996 -0.00052 0.00020 0.00029 0.00049 2.71046 R3 2.90510 -0.00014 -0.00274 0.00095 -0.00181 2.90329 R4 2.08058 0.00010 -0.00012 -0.00011 -0.00023 2.08035 R5 2.72297 0.00057 0.00024 -0.00006 0.00021 2.72318 R6 2.89854 0.00075 0.00023 -0.00037 -0.00014 2.89840 R7 2.06396 0.00017 -0.00021 -0.00006 -0.00026 2.06369 R8 2.63290 -0.00027 0.00013 0.00020 0.00033 2.63323 R9 2.89077 -0.00084 -0.00002 -0.00075 -0.00080 2.88997 R10 2.70606 -0.00039 0.00031 -0.00088 -0.00056 2.70549 R11 2.06992 0.00074 0.00065 -0.00010 0.00055 2.07046 R12 2.65016 0.00072 0.00007 -0.00007 0.00002 2.65018 R13 2.67992 -0.00009 0.00010 0.00007 0.00016 2.68009 R14 2.07219 0.00012 -0.00014 0.00004 -0.00011 2.07208 R15 2.07430 0.00002 0.00009 -0.00006 0.00003 2.07433 R16 2.69741 0.00057 -0.00092 0.00050 -0.00043 2.69698 R17 2.94690 0.00017 -0.00042 0.00028 -0.00013 2.94677 R18 2.08360 -0.00018 0.00006 -0.00006 -0.00000 2.08360 R19 2.88213 -0.00118 -0.00148 0.00075 -0.00073 2.88140 R20 2.69201 -0.00048 0.00204 -0.00046 0.00159 2.69359 R21 2.07013 0.00007 -0.00071 -0.00004 -0.00075 2.06938 R22 1.83732 0.00074 0.00127 -0.00014 0.00112 1.83844 R23 2.69041 0.00009 0.00018 -0.00002 0.00016 2.69057 R24 2.06303 -0.00023 0.00018 -0.00003 0.00016 2.06319 R25 2.64355 0.00177 -0.00105 0.00049 -0.00056 2.64299 R26 2.70224 0.00058 0.00026 0.00007 0.00032 2.70256 R27 2.88616 0.00056 0.00009 -0.00021 -0.00011 2.88605 R28 2.68948 -0.00018 0.00021 0.00009 0.00031 2.68978 R29 2.07278 0.00016 0.00027 -0.00021 0.00006 2.07284 R30 1.83955 0.00005 0.00015 -0.00003 0.00012 1.83966 R31 2.71410 0.00025 0.00007 0.00014 0.00022 2.71432 R32 2.67892 -0.00093 0.00020 0.00007 0.00027 2.67919 R33 2.90401 0.00022 -0.00020 0.00011 -0.00010 2.90392 R34 2.07233 -0.00013 0.00015 -0.00002 0.00012 2.07246 R35 2.91246 -0.00023 -0.00001 0.00014 0.00012 2.91258 R36 2.88422 -0.00023 -0.00023 0.00025 0.00002 2.88424 R37 2.07053 0.00025 0.00006 -0.00015 -0.00009 2.07044 R38 2.87824 0.00063 -0.00025 0.00026 0.00001 2.87825 R39 2.68245 0.00007 0.00004 -0.00007 -0.00003 2.68242 R40 2.08155 -0.00017 -0.00000 0.00001 0.00000 2.08155 R41 1.83614 -0.00008 -0.00013 0.00015 0.00002 1.83617 R42 2.91210 0.00026 0.00005 -0.00009 -0.00003 2.91207 R43 2.90364 0.00096 -0.00043 0.00021 -0.00022 2.90343 R44 2.07038 0.00013 -0.00016 0.00014 -0.00002 2.07036 R45 2.72650 -0.00042 0.00021 -0.00012 0.00009 2.72660 R46 2.88521 0.00035 -0.00014 0.00005 -0.00009 2.88512 R47 2.66891 0.00003 0.00012 -0.00025 -0.00013 2.66878 R48 2.08752 -0.00006 0.00002 0.00002 0.00005 2.08757 R49 2.70497 -0.00010 0.00024 -0.00018 0.00006 2.70503 R50 2.08145 -0.00018 0.00001 0.00001 0.00002 2.08148 R51 2.68875 0.00034 -0.00072 0.00067 -0.00005 2.68869 R52 2.07720 0.00004 0.00021 -0.00027 -0.00007 2.07713 R53 2.08488 -0.00039 0.00018 -0.00011 0.00007 2.08495 R54 1.83800 -0.00002 -0.00004 0.00005 0.00001 1.83801 R55 2.72189 -0.00029 0.00020 -0.00007 0.00014 2.72203 R56 2.87584 -0.00052 -0.00043 0.00022 -0.00021 2.87563 R57 2.07788 0.00005 0.00005 -0.00004 0.00001 2.07788 R58 2.90797 0.00022 -0.00002 -0.00011 -0.00013 2.90784 R59 2.69288 -0.00031 -0.00001 0.00008 0.00007 2.69295 R60 2.07047 0.00012 -0.00009 0.00009 0.00000 2.07047 R61 2.92509 0.00029 -0.00077 0.00049 -0.00028 2.92481 R62 2.86271 -0.00012 -0.00025 0.00019 -0.00005 2.86265 R63 2.06889 -0.00026 0.00004 0.00005 0.00008 2.06898 R64 2.89007 0.00036 0.00022 0.00007 0.00029 2.89036 R65 2.71386 0.00072 0.00020 0.00003 0.00022 2.71408 R66 2.06546 -0.00015 0.00005 -0.00002 0.00003 2.06549 R67 1.83856 0.00008 -0.00014 0.00006 -0.00007 1.83849 R68 1.82948 -0.00004 -0.00010 0.00013 0.00003 1.82951 R69 1.83012 0.00015 -0.00009 0.00009 0.00000 1.83012 R70 2.64559 -0.00030 0.00025 -0.00030 -0.00005 2.64554 R71 2.67626 -0.00099 0.00023 0.00017 0.00040 2.67666 R72 2.08128 0.00017 -0.00010 -0.00004 -0.00014 2.08114 R73 2.07708 -0.00008 0.00020 -0.00016 0.00004 2.07712 R74 2.89565 0.00047 -0.00024 0.00017 -0.00007 2.89558 R75 2.67562 -0.00221 -0.00007 0.00020 0.00013 2.67575 R76 2.07842 -0.00053 0.00005 0.00002 0.00007 2.07849 R77 1.83572 -0.00013 -0.00006 0.00005 -0.00001 1.83570 R78 2.67243 -0.00097 -0.00019 0.00002 -0.00017 2.67226 R79 2.08790 0.00026 0.00019 -0.00015 0.00004 2.08794 R80 2.71295 -0.00135 0.00039 -0.00005 0.00034 2.71329 R81 2.07772 0.00018 -0.00003 -0.00007 -0.00010 2.07762 R82 2.07196 0.00009 0.00004 -0.00010 -0.00006 2.07190 R83 1.83810 -0.00059 -0.00003 0.00007 0.00004 1.83813 R84 2.68757 0.00043 -0.00059 0.00056 -0.00003 2.68754 R85 2.07384 -0.00023 0.00014 -0.00006 0.00008 2.07392 R86 1.85330 -0.00047 0.00002 0.00007 0.00009 1.85339 R87 1.83407 0.00161 -0.00005 -0.00009 -0.00015 1.83392 R88 1.84813 0.00013 -0.00001 0.00012 0.00011 1.84824 R89 1.83099 -0.00009 -0.00012 0.00014 0.00001 1.83100 R90 1.83433 -0.00020 -0.00001 0.00005 0.00004 1.83437 A1 1.81986 0.00193 -0.00101 0.00050 -0.00048 1.81938 A2 1.98390 -0.00006 -0.00197 0.00050 -0.00153 1.98237 A3 1.92545 -0.00002 0.00099 -0.00014 0.00086 1.92631 A4 1.93915 -0.00159 0.00083 -0.00036 0.00048 1.93963 A5 1.91130 0.00024 0.00022 -0.00001 0.00020 1.91150 A6 1.88349 -0.00044 0.00095 -0.00048 0.00049 1.88398 A7 1.99697 -0.00079 0.00184 0.00055 0.00237 1.99934 A8 1.98491 -0.00004 0.00101 -0.00095 0.00005 1.98496 A9 1.89182 0.00025 -0.00199 0.00101 -0.00098 1.89083 A10 1.76541 -0.00071 -0.00027 -0.00026 -0.00052 1.76488 A11 1.90456 0.00028 -0.00046 -0.00045 -0.00091 1.90366 A12 1.91642 0.00105 -0.00002 -0.00000 -0.00004 1.91639 A13 2.07029 -0.00458 -0.00116 -0.00002 -0.00117 2.06911 A14 1.98366 -0.00010 0.00228 0.00002 0.00232 1.98598 A15 1.89704 -0.00035 -0.00151 -0.00108 -0.00249 1.89455 A16 1.86939 0.00013 -0.00018 0.00033 0.00019 1.86958 A17 1.91292 -0.00074 -0.00365 -0.00048 -0.00409 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0.00078 -0.86323 D126 -2.93367 -0.00028 0.00109 0.00029 0.00139 -2.93228 D127 -2.79454 0.00053 0.00062 0.00076 0.00138 -2.79316 D128 1.36742 0.00060 -0.00042 0.00109 0.00067 1.36809 D129 -0.70224 0.00006 0.00076 0.00052 0.00128 -0.70096 D130 -0.74580 0.00049 0.00073 0.00089 0.00162 -0.74418 D131 -2.86702 0.00056 -0.00031 0.00122 0.00091 -2.86611 D132 1.34650 0.00002 0.00087 0.00065 0.00152 1.34802 D133 1.15678 0.00030 -0.00155 0.00070 -0.00085 1.15594 D134 -3.03523 0.00011 -0.00115 0.00046 -0.00069 -3.03591 D135 -0.96401 0.00019 -0.00155 0.00075 -0.00080 -0.96481 D136 -3.02440 0.00013 -0.00127 0.00018 -0.00109 -3.02548 D137 -0.93322 -0.00006 -0.00086 -0.00006 -0.00093 -0.93415 D138 1.13800 0.00002 -0.00127 0.00023 -0.00104 1.13696 D139 -0.89535 0.00011 -0.00129 0.00040 -0.00088 -0.89623 D140 1.19582 -0.00008 -0.00088 0.00016 -0.00072 1.19510 D141 -3.01614 -0.00001 -0.00129 0.00045 -0.00084 -3.01698 D142 3.00192 -0.00013 0.00067 -0.00149 -0.00081 3.00110 D143 0.87701 0.00012 0.00013 -0.00080 -0.00067 0.87633 D144 -1.22398 0.00002 0.00024 -0.00109 -0.00086 -1.22484 D145 -3.04636 -0.00034 0.00145 -0.00059 0.00086 -3.04550 D146 1.13745 -0.00014 0.00169 -0.00047 0.00122 1.13867 D147 -0.96166 -0.00029 0.00172 -0.00065 0.00107 -0.96059 D148 -0.94576 -0.00003 0.00070 -0.00075 -0.00005 -0.94581 D149 -3.04514 0.00017 0.00093 -0.00064 0.00030 -3.04484 D150 1.13894 0.00002 0.00096 -0.00081 0.00015 1.13909 D151 1.17906 -0.00017 0.00134 -0.00080 0.00054 1.17960 D152 -0.92032 0.00002 0.00158 -0.00068 0.00090 -0.91942 D153 -3.01943 -0.00013 0.00161 -0.00086 0.00075 -3.01868 D154 2.97012 -0.00050 0.00079 -0.00029 0.00049 2.97062 D155 -1.12037 -0.00070 0.00222 -0.00131 0.00091 -1.11946 D156 0.89395 -0.00057 0.00073 -0.00001 0.00072 0.89467 D157 0.91509 0.00040 0.00030 -0.00029 0.00000 0.91510 D158 3.10778 0.00020 0.00173 -0.00132 0.00042 3.10821 D159 -1.16108 0.00033 0.00024 -0.00001 0.00023 -1.16085 D160 -1.19107 0.00007 -0.00064 0.00041 -0.00023 -1.19130 D161 1.00162 -0.00013 0.00080 -0.00062 0.00019 1.00181 D162 3.01594 -0.00001 -0.00069 0.00069 -0.00000 3.01594 D163 0.98521 -0.00009 0.00282 -0.00163 0.00118 0.98639 D164 3.08386 -0.00021 0.00365 -0.00258 0.00107 3.08493 D165 -1.12509 -0.00023 0.00364 -0.00217 0.00147 -1.12362 D166 -1.05675 -0.00023 0.00137 -0.00097 0.00041 -1.05634 D167 3.03054 -0.00076 0.00146 -0.00072 0.00075 3.03129 D168 1.02516 -0.00013 0.00098 -0.00073 0.00025 1.02541 D169 3.10177 -0.00013 0.00071 -0.00031 0.00040 3.10217 D170 0.90589 -0.00065 0.00079 -0.00006 0.00074 0.90662 D171 -1.09950 -0.00002 0.00032 -0.00008 0.00024 -1.09926 D172 0.96642 -0.00001 0.00075 -0.00064 0.00012 0.96653 D173 -1.22947 -0.00054 0.00084 -0.00039 0.00045 -1.22902 D174 3.04833 0.00009 0.00036 -0.00041 -0.00004 3.04829 D175 -2.77172 -0.00026 0.00054 -0.00157 -0.00103 -2.77275 D176 -0.66913 0.00016 0.00124 -0.00211 -0.00087 -0.67000 D177 1.44976 -0.00001 0.00097 -0.00185 -0.00088 1.44888 D178 -1.55940 -0.00010 0.00056 0.00222 0.00278 -1.55662 D179 2.67346 0.00011 0.00024 0.00226 0.00250 2.67596 D180 0.60843 0.00005 0.00069 0.00193 0.00262 0.61105 D181 -2.81802 0.00108 0.01034 0.00631 0.01665 -2.80137 D182 -0.71557 0.00049 0.01124 0.00597 0.01721 -0.69836 D183 1.37997 0.00113 0.01100 0.00565 0.01665 1.39662 D184 1.00851 -0.00025 -0.00064 0.00097 0.00033 1.00883 D185 -3.10150 0.00034 -0.00098 0.00104 0.00005 -3.10145 D186 -1.06336 -0.00013 -0.00069 0.00091 0.00022 -1.06314 D187 0.92804 0.00030 0.00012 -0.00063 -0.00052 0.92752 D188 3.04245 0.00012 0.00002 -0.00056 -0.00053 3.04192 D189 -1.21319 0.00003 -0.00026 -0.00011 -0.00037 -1.21356 D190 -1.20081 -0.00001 0.00055 -0.00047 0.00008 -1.20073 D191 0.91360 -0.00019 0.00046 -0.00039 0.00006 0.91367 D192 2.94114 -0.00028 0.00017 0.00005 0.00023 2.94137 D193 3.02865 0.00036 0.00006 -0.00034 -0.00028 3.02837 D194 -1.14012 0.00018 -0.00003 -0.00027 -0.00030 -1.14042 D195 0.88741 0.00009 -0.00031 0.00018 -0.00013 0.88728 D196 -0.87961 -0.00027 -0.00092 0.00146 0.00054 -0.87907 D197 -3.06973 0.00051 -0.00048 0.00115 0.00067 -3.06907 D198 1.15573 0.00049 -0.00124 0.00138 0.00013 1.15587 D199 -3.07687 -0.00087 -0.00113 0.00175 0.00062 -3.07625 D200 1.01620 -0.00009 -0.00069 0.00143 0.00075 1.01694 D201 -1.04153 -0.00011 -0.00145 0.00166 0.00022 -1.04131 D202 1.19156 -0.00044 -0.00098 0.00142 0.00044 1.19200 D203 -0.99856 0.00034 -0.00054 0.00111 0.00056 -0.99800 D204 -3.05628 0.00032 -0.00131 0.00134 0.00003 -3.05625 D205 -1.37613 -0.00010 -0.00367 0.00285 -0.00082 -1.37694 D206 0.80766 0.00008 -0.00305 0.00271 -0.00034 0.80732 D207 2.86022 -0.00013 -0.00268 0.00221 -0.00047 2.85975 D208 -0.93685 -0.00010 -0.00285 0.00063 -0.00222 -0.93907 D209 -3.12956 -0.00088 -0.00223 0.00008 -0.00215 -3.13171 D210 1.10184 -0.00033 -0.00348 0.00067 -0.00281 1.09903 D211 -2.99789 0.00033 -0.00322 0.00101 -0.00221 -3.00010 D212 1.09258 -0.00044 -0.00260 0.00046 -0.00213 1.09044 D213 -0.95920 0.00011 -0.00384 0.00105 -0.00280 -0.96200 D214 1.18280 0.00022 -0.00354 0.00132 -0.00222 1.18058 D215 -1.00992 -0.00056 -0.00292 0.00077 -0.00215 -1.01206 D216 -3.06170 -0.00001 -0.00417 0.00136 -0.00281 -3.06451 D217 1.24086 -0.00046 0.00361 0.00061 0.00422 1.24508 D218 -0.87315 -0.00006 0.00380 0.00021 0.00402 -0.86914 D219 -2.94658 -0.00005 0.00353 0.00025 0.00378 -2.94281 D220 -2.93946 -0.00038 0.00309 0.00037 0.00346 -2.93599 D221 1.22972 0.00002 0.00328 -0.00002 0.00326 1.23298 D222 -0.84371 0.00004 0.00300 0.00001 0.00302 -0.84069 D223 -0.84017 -0.00045 0.00345 0.00004 0.00350 -0.83668 D224 -2.95418 -0.00005 0.00364 -0.00035 0.00329 -2.95089 D225 1.25557 -0.00003 0.00337 -0.00032 0.00305 1.25863 D226 1.00732 -0.00015 0.00111 0.00065 0.00176 1.00907 D227 -3.09348 -0.00041 0.00017 0.00129 0.00146 -3.09202 D228 -1.02682 -0.00002 0.00156 0.00074 0.00230 -1.02453 D229 -3.10228 -0.00032 0.00093 0.00043 0.00136 -3.10092 D230 -0.91990 -0.00058 -0.00001 0.00108 0.00106 -0.91884 D231 1.14676 -0.00019 0.00138 0.00052 0.00190 1.14866 D232 -1.06693 -0.00012 0.00127 0.00057 0.00185 -1.06508 D233 1.11545 -0.00038 0.00033 0.00122 0.00155 1.11700 D234 -3.10107 0.00000 0.00172 0.00066 0.00239 -3.09869 D235 1.39418 0.00015 -0.00593 0.00576 -0.00018 1.39400 D236 -0.76555 0.00064 -0.00610 0.00617 0.00007 -0.76548 D237 -2.84478 -0.00003 -0.00586 0.00583 -0.00002 -2.84481 D238 -0.99439 0.00038 -0.00095 0.00086 -0.00009 -0.99448 D239 1.10328 -0.00022 -0.00071 0.00106 0.00035 1.10363 D240 -3.08289 0.00008 -0.00103 0.00116 0.00012 -3.08277 D241 3.06896 -0.00042 -0.00331 -0.00012 -0.00343 3.06553 D242 0.99596 0.00026 -0.00328 -0.00045 -0.00373 0.99223 D243 -1.10604 -0.00013 -0.00332 -0.00049 -0.00382 -1.10986 D244 0.90306 -0.00012 0.00143 -0.00215 -0.00072 0.90234 D245 -1.26711 0.00024 0.00075 -0.00192 -0.00116 -1.26828 D246 2.93886 0.00001 0.00111 -0.00208 -0.00097 2.93789 D247 3.10007 0.00048 0.00058 -0.00201 -0.00143 3.09863 D248 0.92990 0.00083 -0.00010 -0.00178 -0.00188 0.92802 D249 -1.14732 0.00061 0.00026 -0.00194 -0.00168 -1.14900 D250 -1.15463 -0.00031 0.00145 -0.00211 -0.00066 -1.15528 D251 2.95839 0.00005 0.00077 -0.00187 -0.00110 2.95729 D252 0.88118 -0.00018 0.00113 -0.00203 -0.00091 0.88027 D253 1.47714 -0.00120 0.00446 0.00297 0.00743 1.48457 D254 -0.70418 -0.00083 0.00555 0.00228 0.00783 -0.69635 D255 -2.72973 -0.00091 0.00509 0.00260 0.00769 -2.72205 D256 1.81456 -0.00031 0.00372 0.00228 0.00599 1.82055 D257 -0.33205 -0.00047 0.00478 0.00181 0.00659 -0.32545 D258 -2.40972 -0.00080 0.00425 0.00197 0.00623 -2.40349 D259 -3.00203 0.00020 -0.00675 0.00232 -0.00443 -3.00646 D260 -0.90240 -0.00039 -0.00664 0.00250 -0.00415 -0.90654 D261 1.20545 0.00020 -0.00661 0.00237 -0.00424 1.20121 D262 1.06406 0.00024 -0.00050 -0.00164 -0.00215 1.06192 D263 -3.05783 0.00020 -0.00016 -0.00166 -0.00181 -3.05964 D264 -0.98099 0.00027 -0.00014 -0.00181 -0.00195 -0.98294 Item Value Threshold Converged? Maximum Force 0.004579 0.002500 NO RMS Force 0.000717 0.001667 YES Maximum Displacement 0.096435 0.010000 NO RMS Displacement 0.015986 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076255 0.743874 -1.608929 2 6 0 0.721436 -0.579242 -1.483560 3 8 0 -0.873734 0.789370 -0.417623 4 6 0 0.814736 1.989904 -1.726958 5 8 0 1.970289 -0.595965 -2.202375 6 6 0 0.009340 -1.790005 -2.099527 7 6 0 -1.916372 1.711258 -0.348944 8 6 0 2.077917 1.768326 -2.560052 9 8 0 0.043581 3.048053 -2.306066 10 6 0 2.811842 0.519591 -2.083670 11 8 0 -1.276804 -2.054769 -1.563673 12 8 0 -2.947606 1.017037 0.352094 13 6 0 -1.525004 3.024509 0.395240 14 8 0 2.894452 2.936048 -2.522300 15 8 0 3.222956 0.798182 -0.749299 16 6 0 -1.447905 -3.238989 -0.839479 17 6 0 -4.194235 1.703446 0.493660 18 6 0 -2.692156 3.520364 1.246313 19 8 0 -0.375683 2.812050 1.207588 20 6 0 4.016337 -0.195835 -0.081770 21 8 0 -1.200790 -3.108890 0.550512 22 6 0 -2.893498 -3.711545 -1.059390 23 6 0 -4.015812 3.233334 0.549610 24 6 0 -5.204565 1.251182 -0.557152 25 8 0 -2.507590 4.907917 1.482003 26 6 0 3.766112 -0.013214 1.427773 27 6 0 5.505739 -0.010958 -0.410569 28 6 0 -2.062651 -2.194287 1.259397 29 6 0 -3.832621 -2.685842 -0.429382 30 8 0 -3.152534 -3.878708 -2.437588 31 8 0 -5.044795 3.848874 1.331488 32 8 0 -5.623680 -0.063166 -0.209050 33 8 0 4.626022 -0.890759 2.179653 34 6 0 2.338297 -0.310120 1.862311 35 6 0 6.378801 -0.908892 0.483451 36 8 0 5.780424 -0.216237 -1.793743 37 6 0 -3.548482 -2.584128 1.070062 38 6 0 -1.678311 -2.274126 2.722504 39 8 0 -5.203916 -2.992450 -0.726535 40 6 0 5.999717 -0.736646 1.958065 41 8 0 1.960615 -1.597754 1.408849 42 8 0 7.762268 -0.694253 0.271686 43 8 0 -4.421716 -1.698462 1.742920 44 8 0 -0.398323 -1.653334 2.916942 45 8 0 6.492295 0.540964 2.342378 46 1 0 -0.734153 0.712561 -2.491037 47 1 0 0.916485 -0.763844 -0.425036 48 1 0 1.117060 2.267600 -0.711124 49 1 0 0.665131 -2.659495 -1.972111 50 1 0 -0.110092 -1.612511 -3.176166 51 1 0 -2.260128 1.976354 -1.362485 52 1 0 1.804827 1.622115 -3.610395 53 1 0 0.691930 3.729638 -2.554147 54 1 0 3.683846 0.292729 -2.700238 55 1 0 -1.310934 3.780376 -0.370287 56 1 0 3.368880 2.893408 -1.673291 57 1 0 -0.736171 -4.003244 -1.174282 58 1 0 -4.578309 1.399375 1.473676 59 1 0 -2.680131 2.959782 2.194429 60 1 0 -0.205656 3.664059 1.642660 61 1 0 3.676279 -1.194306 -0.377960 62 1 0 -3.002788 -4.672142 -0.524920 63 1 0 -3.998033 3.679320 -0.457373 64 1 0 -4.743119 1.277553 -1.554423 65 1 0 -6.067369 1.938806 -0.562270 66 1 0 -3.326892 5.210634 1.909929 67 1 0 3.991213 1.030841 1.689165 68 1 0 5.770023 1.035090 -0.219834 69 1 0 -1.909002 -1.172979 0.896036 70 1 0 -3.652009 -1.714814 -0.897526 71 1 0 -4.120977 -3.835250 -2.519649 72 1 0 -5.793125 4.059872 0.754629 73 1 0 -6.015419 -0.521923 -0.966673 74 1 0 2.307322 -0.247471 2.961385 75 1 0 1.678133 0.474480 1.466393 76 1 0 6.176844 -1.959852 0.229573 77 1 0 5.810679 -1.173524 -1.955995 78 1 0 -3.693473 -3.584485 1.516200 79 1 0 -1.645715 -3.329115 3.030208 80 1 0 -2.443634 -1.750675 3.307636 81 1 0 -5.484708 -3.695606 -0.115905 82 1 0 6.473415 -1.520648 2.562544 83 1 0 1.065820 -1.775568 1.768905 84 1 0 8.018445 0.056368 0.830930 85 1 0 -4.833121 -1.110313 1.078544 86 1 0 -0.121165 -1.825555 3.829268 87 1 0 6.329495 0.640651 3.294130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1013282 0.0473369 0.0410507 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.0484533126 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33418956 A.U. after 11 cycles Convg = 0.1216D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004181658 RMS 0.000703038 Step number 81 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.61D-01 RLast= 1.86D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -121.62942 0.00124 0.00223 0.00233 0.00302 Eigenvalues --- 0.00326 0.00356 0.00397 0.00475 0.00507 Eigenvalues --- 0.00548 0.00657 0.00699 0.00752 0.00828 Eigenvalues --- 0.00856 0.00940 0.00999 0.01114 0.01153 Eigenvalues --- 0.01232 0.01272 0.01316 0.01336 0.01371 Eigenvalues --- 0.01423 0.01450 0.01483 0.01548 0.01802 Eigenvalues --- 0.01967 0.02327 0.02534 0.02666 0.02842 Eigenvalues --- 0.02989 0.03039 0.03090 0.03172 0.03324 Eigenvalues --- 0.03447 0.03664 0.04121 0.04244 0.04284 Eigenvalues --- 0.04369 0.04484 0.04541 0.04559 0.04621 Eigenvalues --- 0.04654 0.04706 0.04773 0.04847 0.04857 Eigenvalues --- 0.04926 0.04964 0.05049 0.05058 0.05113 Eigenvalues --- 0.05212 0.05262 0.05288 0.05304 0.05479 Eigenvalues --- 0.05550 0.05631 0.05672 0.05778 0.05859 Eigenvalues --- 0.05906 0.05986 0.06007 0.06068 0.06123 Eigenvalues --- 0.06228 0.06299 0.06381 0.06480 0.06511 Eigenvalues --- 0.06583 0.06690 0.06753 0.06883 0.06936 Eigenvalues --- 0.06969 0.07050 0.07129 0.07174 0.07299 Eigenvalues --- 0.07326 0.07412 0.07592 0.07707 0.08063 Eigenvalues --- 0.08152 0.08356 0.08631 0.08983 0.09086 Eigenvalues --- 0.09468 0.09757 0.10326 0.10495 0.10867 Eigenvalues --- 0.10991 0.11136 0.11244 0.11411 0.11668 Eigenvalues --- 0.11817 0.12121 0.12647 0.13250 0.13673 Eigenvalues --- 0.13829 0.13923 0.14045 0.14842 0.15134 Eigenvalues --- 0.15604 0.15821 0.15950 0.16001 0.16026 Eigenvalues --- 0.16032 0.16088 0.16123 0.16160 0.16329 Eigenvalues --- 0.16402 0.16434 0.16569 0.16795 0.17085 Eigenvalues --- 0.17103 0.17352 0.17563 0.17914 0.18085 Eigenvalues --- 0.18351 0.18563 0.18989 0.19182 0.19415 Eigenvalues --- 0.19848 0.19895 0.20068 0.20346 0.20658 Eigenvalues --- 0.21053 0.21496 0.21836 0.22380 0.22541 Eigenvalues --- 0.23782 0.23946 0.24571 0.25534 0.25632 Eigenvalues --- 0.26101 0.26269 0.26643 0.26757 0.26953 Eigenvalues --- 0.27019 0.27130 0.27166 0.27521 0.27694 Eigenvalues --- 0.27809 0.27882 0.28278 0.28468 0.29121 Eigenvalues --- 0.29322 0.30245 0.32115 0.32377 0.33899 Eigenvalues --- 0.34032 0.34188 0.34215 0.34265 0.34274 Eigenvalues --- 0.34295 0.34318 0.34326 0.34342 0.34370 Eigenvalues --- 0.34397 0.34420 0.34433 0.34476 0.34501 Eigenvalues --- 0.34531 0.34549 0.34580 0.34603 0.34623 Eigenvalues --- 0.34639 0.34712 0.34763 0.34802 0.34914 Eigenvalues --- 0.34919 0.35331 0.36230 0.36649 0.37690 Eigenvalues --- 0.37762 0.38044 0.38078 0.38549 0.38848 Eigenvalues --- 0.39069 0.39168 0.39740 0.40046 0.40699 Eigenvalues --- 0.40985 0.41226 0.41300 0.41456 0.41610 Eigenvalues --- 0.41805 0.41937 0.42186 0.42370 0.42761 Eigenvalues --- 0.42927 0.43790 0.44319 0.46995 0.49426 Eigenvalues --- 0.50208 0.51049 0.51136 0.51179 0.51242 Eigenvalues --- 0.51345 0.51384 0.51418 0.51462 0.51548 Eigenvalues --- 0.51613 0.51804 0.52088 0.53592 0.55661 Eigenvalues --- 0.69550 0.87649 2.56354 6.61662 15.26205 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 121.629419 Eigenvector: 1 R1 -0.03114 R2 0.03357 R3 -0.01286 R4 -0.01712 R5 -0.00430 R6 -0.03530 R7 -0.01376 R8 0.01501 R9 0.02601 R10 0.01147 R11 -0.01815 R12 -0.06533 R13 0.01654 R14 -0.00637 R15 -0.00364 R16 -0.03581 R17 -0.00752 R18 0.01526 R19 0.06667 R20 0.03002 R21 -0.00974 R22 -0.00364 R23 -0.03210 R24 0.02070 R25 -0.10143 R26 -0.03493 R27 -0.04069 R28 0.00958 R29 -0.01270 R30 0.00304 R31 -0.02482 R32 0.07688 R33 -0.01334 R34 0.01055 R35 0.01772 R36 0.01969 R37 -0.01753 R38 -0.04085 R39 -0.00510 R40 0.01157 R41 0.00441 R42 -0.03586 R43 -0.07419 R44 -0.00780 R45 0.03961 R46 -0.03204 R47 -0.00333 R48 0.00645 R49 0.00680 R50 0.01269 R51 -0.01698 R52 -0.00391 R53 0.02517 R54 0.00078 R55 0.01933 R56 0.01566 R57 -0.00213 R58 -0.01490 R59 0.02330 R60 -0.00705 R61 -0.02339 R62 0.02256 R63 0.01672 R64 -0.02633 R65 -0.04449 R66 0.01183 R67 -0.00503 R68 0.00289 R69 -0.01571 R70 0.01906 R71 0.06124 R72 -0.01209 R73 0.00546 R74 -0.03266 R75 0.15171 R76 0.03693 R77 0.00742 R78 0.06288 R79 -0.01710 R80 0.08047 R81 -0.01284 R82 -0.00645 R83 0.04087 R84 -0.02481 R85 0.01619 R86 0.02909 R87 -0.11065 R88 -0.00495 R89 0.00710 R90 0.01386 A1 -0.10895 A2 -0.00251 A3 0.01221 A4 0.09059 A5 -0.01336 A6 0.01935 A7 0.04027 A8 0.01951 A9 -0.01828 A10 0.03439 A11 -0.00950 A12 -0.06901 A13 0.23423 A14 0.00493 A15 0.01878 A16 -0.02074 A17 0.01617 A18 -0.02218 A19 0.00213 A20 -0.04644 A21 -0.09692 A22 -0.03307 A23 0.10331 A24 0.04016 A25 -0.00057 A26 -0.00679 A27 -0.07692 A28 0.02502 A29 0.02292 A30 0.01738 A31 -0.01190 A32 0.02021 A33 -0.02477 A34 -0.00134 A35 0.02851 A36 0.02727 A37 -0.00890 A38 -0.01968 A39 0.00440 A40 0.04341 A41 -0.16823 A42 0.00477 A43 0.12965 A44 -0.01332 A45 -0.00122 A46 0.12028 A47 0.01354 A48 -0.00463 A49 0.01303 A50 -0.00450 A51 -0.04090 A52 0.03175 A53 0.00690 A54 0.02549 A55 -0.22691 A56 -0.04335 A57 0.00665 A58 0.03498 A59 -0.00598 A60 0.00900 A61 -0.00134 A62 -0.01747 A63 0.14100 A64 -0.05321 A65 -0.14264 A66 0.05322 A67 0.02347 A68 0.00875 A69 0.00441 A70 -0.01096 A71 -0.00440 A72 -0.00461 A73 0.00662 A74 0.00355 A75 0.07094 A76 -0.07069 A77 -0.00383 A78 0.03207 A79 -0.04602 A80 0.01901 A81 0.00052 A82 -0.01949 A83 0.01509 A84 0.00001 A85 -0.00438 A86 0.00023 A87 0.00804 A88 0.02197 A89 0.01467 A90 -0.02053 A91 -0.02871 A92 0.00649 A93 0.00588 A94 0.14243 A95 -0.00745 A96 -0.06239 A97 -0.06096 A98 -0.01646 A99 0.00309 A100 -0.01870 A101 -0.01777 A102 -0.08090 A103 0.02983 A104 0.06243 A105 -0.00680 A106 0.01495 A107 -0.00289 A108 -0.05428 A109 0.01430 A110 0.04441 A111 -0.01069 A112 0.01012 A113 -0.02803 A114 0.05886 A115 -0.01532 A116 -0.03211 A117 0.01772 A118 -0.00091 A119 0.04752 A120 0.01355 A121 -0.01167 A122 -0.06776 A123 -0.01886 A124 0.03676 A125 0.00598 A126 -0.01275 A127 -0.15744 A128 -0.01385 A129 -0.01142 A130 0.04387 A131 -0.01388 A132 -0.00418 A133 -0.00898 A134 -0.00330 A135 0.02722 A136 -0.09156 A137 0.00456 A138 0.07737 A139 -0.05895 A140 0.04145 A141 0.01819 A142 0.01107 A143 0.04437 A144 -0.00197 A145 -0.06620 A146 0.00560 A147 0.00849 A148 0.09308 A149 -0.00045 A150 -0.01233 A151 -0.02159 A152 -0.06132 A153 0.00300 A154 -0.07499 A155 -0.03226 A156 0.01283 A157 0.01466 A158 0.04198 A159 -0.01153 A160 -0.02863 A161 0.00033 A162 0.23930 A163 -0.03046 A164 -0.05307 A165 -0.04716 D1 -0.05794 D2 -0.14534 D3 -0.05660 D4 -0.02048 D5 -0.10788 D6 -0.01915 D7 0.01185 D8 -0.07555 D9 0.01319 D10 0.01772 D11 0.03875 D12 -0.03300 D13 -0.01255 D14 0.02521 D15 0.02634 D16 -0.09063 D17 -0.05288 D18 -0.05175 D19 -0.04054 D20 -0.00278 D21 -0.00165 D22 0.01544 D23 0.08349 D24 0.01859 D25 0.05744 D26 0.09642 D27 0.06827 D28 -0.02410 D29 0.01488 D30 -0.01327 D31 -0.00356 D32 0.03542 D33 0.00727 D34 -0.09592 D35 -0.11071 D36 -0.05052 D37 0.05204 D38 0.03553 D39 0.04360 D40 0.01261 D41 -0.00390 D42 0.00417 D43 0.01378 D44 -0.00273 D45 0.00534 D46 -0.02152 D47 0.00753 D48 -0.00853 D49 0.00016 D50 0.08666 D51 -0.01007 D52 0.19277 D53 0.11007 D54 0.12377 D55 -0.02015 D56 -0.01272 D57 -0.04132 D58 0.08639 D59 0.04042 D60 0.05349 D61 0.01695 D62 -0.02902 D63 -0.01594 D64 0.02593 D65 -0.02004 D66 -0.00696 D67 -0.01178 D68 0.08672 D69 0.01375 D70 -0.01242 D71 0.08609 D72 0.01312 D73 -0.02648 D74 0.07203 D75 -0.00095 D76 0.00183 D77 0.01556 D78 0.02375 D79 -0.05167 D80 -0.00825 D81 0.05211 D82 0.00448 D83 -0.02636 D84 -0.00302 D85 -0.00594 D86 -0.09680 D87 -0.02961 D88 0.00102 D89 -0.00188 D90 -0.00608 D91 0.01525 D92 0.01234 D93 0.00814 D94 0.01160 D95 0.00869 D96 0.00449 D97 0.00778 D98 -0.01688 D99 0.00104 D100 0.09412 D101 0.05194 D102 0.07703 D103 -0.04100 D104 -0.01600 D105 -0.01641 D106 0.03513 D107 0.02649 D108 0.04483 D109 -0.01770 D110 -0.02633 D111 -0.00800 D112 -0.01103 D113 -0.01967 D114 -0.00133 D115 0.02220 D116 0.03553 D117 0.03206 D118 -0.03659 D119 -0.02326 D120 -0.02672 D121 -0.01923 D122 -0.00590 D123 -0.00936 D124 -0.00810 D125 -0.01746 D126 0.02102 D127 -0.03089 D128 -0.04025 D129 -0.00178 D130 -0.03267 D131 -0.04203 D132 -0.00356 D133 -0.01838 D134 -0.00490 D135 -0.01059 D136 -0.00974 D137 0.00374 D138 -0.00194 D139 -0.00736 D140 0.00611 D141 0.00043 D142 0.00496 D143 -0.00617 D144 -0.00190 D145 0.02187 D146 0.00951 D147 0.02127 D148 -0.00223 D149 -0.01459 D150 -0.00283 D151 0.01162 D152 -0.00074 D153 0.01102 D154 0.03477 D155 0.04991 D156 0.04068 D157 -0.02892 D158 -0.01378 D159 -0.02301 D160 -0.00488 D161 0.01026 D162 0.00103 D163 0.00119 D164 -0.01757 D165 0.00742 D166 0.00460 D167 0.04749 D168 0.00257 D169 0.00161 D170 0.04450 D171 -0.00042 D172 -0.00581 D173 0.03708 D174 -0.00783 D175 0.01315 D176 -0.00416 D177 -0.00127 D178 0.01023 D179 -0.00710 D180 -0.00161 D181 -0.07527 D182 -0.02912 D183 -0.07621 D184 0.02542 D185 -0.04460 D186 0.00378 D187 -0.02984 D188 -0.01493 D189 -0.00262 D190 -0.00043 D191 0.01448 D192 0.02680 D193 -0.03314 D194 -0.01822 D195 -0.00591 D196 0.02083 D197 -0.03303 D198 -0.03237 D199 0.06086 D200 0.00700 D201 0.00766 D202 0.03001 D203 -0.02385 D204 -0.02319 D205 0.01141 D206 0.00012 D207 0.01611 D208 0.01462 D209 0.06057 D210 0.02598 D211 -0.02062 D212 0.02533 D213 -0.00926 D214 -0.01076 D215 0.03519 D216 0.00060 D217 0.04099 D218 0.01005 D219 0.01382 D220 0.02466 D221 -0.00628 D222 -0.00251 D223 0.02586 D224 -0.00508 D225 -0.00131 D226 0.01003 D227 0.02922 D228 0.00348 D229 0.01490 D230 0.03410 D231 0.00836 D232 0.00723 D233 0.02643 D234 0.00069 D235 -0.01251 D236 -0.03505 D237 0.00136 D238 -0.02986 D239 0.01069 D240 -0.00761 D241 0.03543 D242 -0.00907 D243 0.00425 D244 0.00798 D245 -0.01705 D246 -0.00109 D247 -0.03327 D248 -0.05830 D249 -0.04234 D250 0.02239 D251 -0.00264 D252 0.01332 D253 0.08437 D254 0.05865 D255 0.06386 D256 0.02728 D257 0.02871 D258 0.05522 D259 -0.01217 D260 0.03335 D261 -0.01696 D262 -0.01300 D263 -0.01565 D264 -0.02033 Cosine: -0.202 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 2.04158 -0.28202 -0.71170 -0.11483 0.03496 DIIS coeff's: 0.01364 0.13375 -0.06440 -0.11581 -0.00097 DIIS coeff's: 0.05076 0.00886 0.00616 Cosine: 0.996 > 0.000 Length: 1.021 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.02426955 RMS(Int)= 0.00089083 Iteration 2 RMS(Cart)= 0.00101384 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92918 0.00053 0.00077 -0.00017 0.00059 2.92977 R2 2.71046 -0.00051 0.00088 0.00004 0.00093 2.71138 R3 2.90329 0.00000 -0.00269 0.00004 -0.00264 2.90065 R4 2.08035 0.00016 -0.00042 -0.00002 -0.00044 2.07991 R5 2.72318 0.00061 0.00035 0.00017 0.00051 2.72369 R6 2.89840 0.00073 -0.00001 0.00002 0.00001 2.89841 R7 2.06369 0.00021 -0.00036 0.00008 -0.00028 2.06341 R8 2.63323 -0.00031 0.00064 -0.00033 0.00031 2.63353 R9 2.88997 -0.00063 -0.00152 0.00038 -0.00113 2.88884 R10 2.70549 -0.00015 -0.00079 0.00063 -0.00016 2.70533 R11 2.07046 0.00057 0.00084 0.00007 0.00092 2.07138 R12 2.65018 0.00088 -0.00001 -0.00030 -0.00032 2.64986 R13 2.68009 0.00003 0.00021 0.00020 0.00042 2.68050 R14 2.07208 0.00012 -0.00014 -0.00000 -0.00014 2.07194 R15 2.07433 0.00003 0.00008 -0.00008 -0.00000 2.07433 R16 2.69698 0.00066 -0.00055 0.00032 -0.00023 2.69675 R17 2.94677 0.00016 -0.00015 0.00008 -0.00007 2.94669 R18 2.08360 -0.00021 -0.00009 0.00004 -0.00005 2.08355 R19 2.88140 -0.00107 -0.00105 -0.00010 -0.00114 2.88026 R20 2.69359 -0.00048 0.00249 0.00005 0.00253 2.69612 R21 2.06938 0.00011 -0.00107 -0.00004 -0.00111 2.06827 R22 1.83844 0.00049 0.00151 0.00039 0.00190 1.84034 R23 2.69057 0.00011 0.00025 -0.00019 0.00006 2.69063 R24 2.06319 -0.00026 0.00027 0.00003 0.00030 2.06349 R25 2.64299 0.00179 -0.00078 0.00010 -0.00067 2.64232 R26 2.70256 0.00055 0.00057 -0.00008 0.00049 2.70305 R27 2.88605 0.00060 -0.00009 -0.00005 -0.00015 2.88590 R28 2.68978 -0.00021 0.00040 -0.00010 0.00031 2.69009 R29 2.07284 0.00018 0.00010 -0.00001 0.00008 2.07293 R30 1.83966 0.00003 0.00030 -0.00007 0.00023 1.83990 R31 2.71432 0.00026 0.00031 -0.00025 0.00006 2.71438 R32 2.67919 -0.00088 0.00044 -0.00005 0.00039 2.67959 R33 2.90392 0.00028 -0.00003 -0.00003 -0.00006 2.90386 R34 2.07246 -0.00015 0.00017 -0.00003 0.00015 2.07260 R35 2.91258 -0.00019 0.00021 0.00007 0.00028 2.91287 R36 2.88424 -0.00024 -0.00002 0.00006 0.00004 2.88429 R37 2.07044 0.00026 -0.00010 0.00001 -0.00009 2.07035 R38 2.87825 0.00062 -0.00019 -0.00011 -0.00030 2.87795 R39 2.68242 0.00011 -0.00001 0.00015 0.00014 2.68256 R40 2.08155 -0.00018 0.00002 -0.00004 -0.00002 2.08153 R41 1.83617 -0.00007 0.00004 0.00001 0.00005 1.83621 R42 2.91207 0.00020 -0.00000 -0.00012 -0.00012 2.91195 R43 2.90343 0.00104 -0.00048 0.00000 -0.00048 2.90294 R44 2.07036 0.00012 -0.00007 -0.00001 -0.00008 2.07028 R45 2.72660 -0.00032 0.00011 -0.00008 0.00003 2.72663 R46 2.88512 0.00034 -0.00027 -0.00003 -0.00030 2.88482 R47 2.66878 0.00005 -0.00012 -0.00000 -0.00012 2.66866 R48 2.08757 -0.00007 0.00006 0.00001 0.00007 2.08764 R49 2.70503 -0.00014 0.00015 -0.00023 -0.00008 2.70495 R50 2.08148 -0.00019 0.00001 0.00003 0.00003 2.08151 R51 2.68869 0.00039 -0.00014 0.00021 0.00007 2.68876 R52 2.07713 0.00004 -0.00009 -0.00007 -0.00017 2.07697 R53 2.08495 -0.00040 0.00006 -0.00002 0.00004 2.08499 R54 1.83801 -0.00001 0.00005 -0.00000 0.00004 1.83805 R55 2.72203 -0.00030 0.00023 -0.00002 0.00021 2.72224 R56 2.87563 -0.00057 -0.00021 0.00008 -0.00013 2.87550 R57 2.07788 0.00005 0.00001 0.00004 0.00005 2.07793 R58 2.90784 0.00024 -0.00015 -0.00002 -0.00016 2.90768 R59 2.69295 -0.00036 0.00014 -0.00014 0.00000 2.69295 R60 2.07047 0.00011 -0.00002 0.00001 -0.00001 2.07047 R61 2.92481 0.00031 -0.00037 0.00038 0.00001 2.92483 R62 2.86265 -0.00009 -0.00000 0.00012 0.00012 2.86278 R63 2.06898 -0.00026 0.00010 0.00000 0.00010 2.06908 R64 2.89036 0.00028 0.00037 -0.00018 0.00018 2.89054 R65 2.71408 0.00073 0.00038 0.00021 0.00059 2.71467 R66 2.06549 -0.00016 0.00006 0.00002 0.00008 2.06557 R67 1.83849 0.00010 -0.00007 0.00000 -0.00006 1.83842 R68 1.82951 -0.00004 0.00004 -0.00001 0.00004 1.82955 R69 1.83012 0.00019 -0.00003 0.00006 0.00003 1.83015 R70 2.64554 -0.00033 -0.00004 -0.00015 -0.00019 2.64536 R71 2.67666 -0.00109 0.00066 -0.00020 0.00046 2.67713 R72 2.08114 0.00019 -0.00028 0.00009 -0.00019 2.08095 R73 2.07712 -0.00009 0.00002 0.00002 0.00004 2.07717 R74 2.89558 0.00051 0.00003 -0.00008 -0.00005 2.89553 R75 2.67575 -0.00226 0.00020 0.00011 0.00031 2.67606 R76 2.07849 -0.00054 0.00009 0.00007 0.00015 2.07864 R77 1.83570 -0.00013 -0.00004 -0.00004 -0.00008 1.83562 R78 2.67226 -0.00098 -0.00024 -0.00007 -0.00030 2.67196 R79 2.08794 0.00026 0.00003 0.00004 0.00007 2.08801 R80 2.71329 -0.00148 0.00049 0.00002 0.00051 2.71380 R81 2.07762 0.00018 -0.00018 0.00003 -0.00015 2.07747 R82 2.07190 0.00009 -0.00007 -0.00001 -0.00007 2.07183 R83 1.83813 -0.00061 0.00005 -0.00002 0.00003 1.83816 R84 2.68754 0.00045 -0.00007 0.00010 0.00003 2.68757 R85 2.07392 -0.00024 0.00012 0.00003 0.00014 2.07406 R86 1.85339 -0.00053 0.00014 -0.00000 0.00014 1.85353 R87 1.83392 0.00166 -0.00019 -0.00003 -0.00022 1.83370 R88 1.84824 0.00015 0.00013 0.00015 0.00028 1.84851 R89 1.83100 -0.00010 0.00003 -0.00001 0.00002 1.83102 R90 1.83437 -0.00021 0.00009 -0.00003 0.00006 1.83443 A1 1.81938 0.00180 -0.00045 0.00006 -0.00038 1.81900 A2 1.98237 0.00006 -0.00235 0.00005 -0.00232 1.98005 A3 1.92631 -0.00010 0.00132 0.00005 0.00138 1.92769 A4 1.93963 -0.00153 0.00065 0.00001 0.00065 1.94028 A5 1.91150 0.00025 0.00025 -0.00009 0.00016 1.91166 A6 1.88398 -0.00042 0.00063 -0.00009 0.00056 1.88454 A7 1.99934 -0.00079 0.00354 -0.00018 0.00334 2.00268 A8 1.98496 -0.00021 0.00028 0.00002 0.00031 1.98527 A9 1.89083 0.00020 -0.00165 0.00030 -0.00135 1.88948 A10 1.76488 -0.00065 -0.00084 -0.00019 -0.00103 1.76386 A11 1.90366 0.00035 -0.00141 -0.00016 -0.00157 1.90209 A12 1.91639 0.00116 0.00005 0.00019 0.00024 1.91662 A13 2.06911 -0.00418 -0.00171 -0.00020 -0.00191 2.06720 A14 1.98598 -0.00018 0.00298 -0.00005 0.00292 1.98891 A15 1.89455 -0.00031 -0.00419 0.00088 -0.00330 1.89125 A16 1.86958 0.00024 0.00022 -0.00045 -0.00022 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0.00028 0.00173 0.00130 0.00303 -0.86021 D126 -2.93228 -0.00030 0.00259 0.00104 0.00363 -2.92865 D127 -2.79316 0.00055 0.00231 0.00194 0.00426 -2.78890 D128 1.36809 0.00063 0.00124 0.00172 0.00296 1.37105 D129 -0.70096 0.00005 0.00209 0.00147 0.00357 -0.69739 D130 -0.74418 0.00052 0.00284 0.00136 0.00421 -0.73997 D131 -2.86611 0.00060 0.00177 0.00114 0.00291 -2.86320 D132 1.34802 0.00002 0.00263 0.00089 0.00351 1.35154 D133 1.15594 0.00029 -0.00083 0.00029 -0.00054 1.15540 D134 -3.03591 0.00011 -0.00038 0.00031 -0.00006 -3.03598 D135 -0.96481 0.00017 -0.00069 0.00035 -0.00034 -0.96515 D136 -3.02548 0.00016 -0.00098 0.00067 -0.00031 -3.02579 D137 -0.93415 -0.00003 -0.00053 0.00069 0.00017 -0.93398 D138 1.13696 0.00004 -0.00084 0.00073 -0.00011 1.13685 D139 -0.89623 0.00011 -0.00085 0.00042 -0.00043 -0.89666 D140 1.19510 -0.00008 -0.00039 0.00044 0.00005 1.19515 D141 -3.01698 -0.00001 -0.00070 0.00047 -0.00023 -3.01721 D142 3.00110 -0.00010 -0.00073 -0.00062 -0.00135 2.99976 D143 0.87633 0.00009 -0.00048 -0.00087 -0.00135 0.87498 D144 -1.22484 0.00003 -0.00060 -0.00065 -0.00125 -1.22609 D145 -3.04550 -0.00034 0.00121 -0.00068 0.00053 -3.04497 D146 1.13867 -0.00010 0.00154 -0.00068 0.00085 1.13952 D147 -0.96059 -0.00028 0.00146 -0.00079 0.00068 -0.95992 D148 -0.94581 -0.00002 -0.00025 -0.00059 -0.00084 -0.94666 D149 -3.04484 0.00022 0.00008 -0.00060 -0.00052 -3.04535 D150 1.13909 0.00004 0.00001 -0.00070 -0.00070 1.13839 D151 1.17960 -0.00019 0.00076 -0.00081 -0.00005 1.17955 D152 -0.91942 0.00005 0.00109 -0.00081 0.00028 -0.91914 D153 -3.01868 -0.00014 0.00102 -0.00092 0.00010 -3.01858 D154 2.97062 -0.00051 0.00101 0.00012 0.00114 2.97175 D155 -1.11946 -0.00072 0.00211 -0.00003 0.00208 -1.11737 D156 0.89467 -0.00058 0.00146 0.00022 0.00168 0.89635 D157 0.91510 0.00038 0.00036 -0.00003 0.00033 0.91543 D158 3.10821 0.00017 0.00146 -0.00018 0.00128 3.10949 D159 -1.16085 0.00031 0.00081 0.00006 0.00087 -1.15998 D160 -1.19130 0.00008 -0.00027 0.00041 0.00014 -1.19116 D161 1.00181 -0.00013 0.00083 0.00026 0.00109 1.00290 D162 3.01594 0.00000 0.00018 0.00050 0.00068 3.01662 D163 0.98639 -0.00015 0.00202 -0.00127 0.00075 0.98714 D164 3.08493 -0.00036 0.00188 -0.00158 0.00031 3.08523 D165 -1.12362 -0.00029 0.00247 -0.00130 0.00118 -1.12245 D166 -1.05634 -0.00027 0.00042 -0.00060 -0.00018 -1.05652 D167 3.03129 -0.00083 0.00096 -0.00021 0.00075 3.03205 D168 1.02541 -0.00015 0.00002 -0.00035 -0.00033 1.02508 D169 3.10217 -0.00014 0.00002 -0.00073 -0.00071 3.10146 D170 0.90662 -0.00071 0.00055 -0.00033 0.00022 0.90684 D171 -1.09926 -0.00003 -0.00039 -0.00048 -0.00087 -1.10012 D172 0.96653 0.00000 -0.00022 -0.00054 -0.00076 0.96577 D173 -1.22902 -0.00056 0.00031 -0.00014 0.00017 -1.22884 D174 3.04829 0.00012 -0.00062 -0.00029 -0.00091 3.04737 D175 -2.77275 -0.00026 -0.00242 -0.00218 -0.00460 -2.77735 D176 -0.67000 0.00014 -0.00201 -0.00210 -0.00410 -0.67410 D177 1.44888 -0.00002 -0.00210 -0.00246 -0.00456 1.44432 D178 -1.55662 -0.00012 0.00304 0.00273 0.00577 -1.55085 D179 2.67596 0.00012 0.00251 0.00312 0.00563 2.68159 D180 0.61105 0.00006 0.00290 0.00308 0.00598 0.61703 D181 -2.80137 0.00110 0.02436 0.00336 0.02772 -2.77365 D182 -0.69836 0.00048 0.02536 0.00351 0.02887 -0.66949 D183 1.39662 0.00114 0.02445 0.00340 0.02785 1.42447 D184 1.00883 -0.00023 0.00007 0.00068 0.00075 1.00958 D185 -3.10145 0.00028 -0.00017 0.00063 0.00045 -3.10100 D186 -1.06314 -0.00014 -0.00002 0.00067 0.00065 -1.06249 D187 0.92752 0.00029 0.00013 -0.00033 -0.00020 0.92732 D188 3.04192 0.00010 -0.00005 -0.00026 -0.00031 3.04161 D189 -1.21356 0.00003 0.00015 -0.00030 -0.00015 -1.21371 D190 -1.20073 -0.00001 0.00081 -0.00019 0.00062 -1.20011 D191 0.91367 -0.00021 0.00063 -0.00012 0.00051 0.91418 D192 2.94137 -0.00028 0.00083 -0.00016 0.00067 2.94204 D193 3.02837 0.00036 0.00034 -0.00017 0.00017 3.02853 D194 -1.14042 0.00017 0.00016 -0.00010 0.00006 -1.14036 D195 0.88728 0.00010 0.00036 -0.00014 0.00022 0.88750 D196 -0.87907 -0.00026 0.00066 0.00058 0.00124 -0.87783 D197 -3.06907 0.00053 0.00098 0.00020 0.00119 -3.06788 D198 1.15587 0.00052 0.00018 0.00031 0.00049 1.15636 D199 -3.07625 -0.00090 0.00056 0.00049 0.00105 -3.07520 D200 1.01694 -0.00010 0.00088 0.00011 0.00099 1.01794 D201 -1.04131 -0.00012 0.00007 0.00022 0.00030 -1.04101 D202 1.19200 -0.00045 0.00047 0.00031 0.00078 1.19277 D203 -0.99800 0.00035 0.00079 -0.00006 0.00072 -0.99728 D204 -3.05625 0.00034 -0.00002 0.00005 0.00003 -3.05622 D205 -1.37694 -0.00011 -0.00539 0.00417 -0.00123 -1.37817 D206 0.80732 0.00009 -0.00450 0.00419 -0.00031 0.80702 D207 2.85975 -0.00015 -0.00473 0.00424 -0.00050 2.85925 D208 -0.93907 -0.00010 -0.00396 0.00053 -0.00343 -0.94250 D209 -3.13171 -0.00086 -0.00376 0.00024 -0.00352 -3.13523 D210 1.09903 -0.00031 -0.00489 0.00039 -0.00449 1.09453 D211 -3.00010 0.00030 -0.00402 0.00058 -0.00344 -3.00354 D212 1.09044 -0.00046 -0.00382 0.00029 -0.00353 1.08692 D213 -0.96200 0.00009 -0.00494 0.00044 -0.00450 -0.96650 D214 1.18058 0.00020 -0.00415 0.00071 -0.00343 1.17714 D215 -1.01206 -0.00055 -0.00395 0.00043 -0.00352 -1.01558 D216 -3.06451 -0.00001 -0.00507 0.00058 -0.00449 -3.06900 D217 1.24508 -0.00045 0.00732 0.00134 0.00865 1.25373 D218 -0.86914 -0.00007 0.00718 0.00099 0.00818 -0.86096 D219 -2.94281 -0.00004 0.00677 0.00126 0.00803 -2.93478 D220 -2.93599 -0.00033 0.00612 0.00132 0.00745 -2.92855 D221 1.23298 0.00006 0.00599 0.00098 0.00697 1.23995 D222 -0.84069 0.00009 0.00557 0.00125 0.00682 -0.83387 D223 -0.83668 -0.00046 0.00635 0.00104 0.00739 -0.82928 D224 -2.95089 -0.00007 0.00622 0.00070 0.00692 -2.94397 D225 1.25863 -0.00005 0.00580 0.00097 0.00677 1.26539 D226 1.00907 -0.00016 0.00325 0.00032 0.00357 1.01265 D227 -3.09202 -0.00043 0.00294 0.00069 0.00363 -3.08839 D228 -1.02453 -0.00004 0.00424 0.00042 0.00467 -1.01986 D229 -3.10092 -0.00030 0.00265 -0.00039 0.00226 -3.09867 D230 -0.91884 -0.00058 0.00234 -0.00002 0.00232 -0.91652 D231 1.14866 -0.00018 0.00365 -0.00029 0.00336 1.15202 D232 -1.06508 -0.00013 0.00352 0.00024 0.00377 -1.06132 D233 1.11700 -0.00040 0.00321 0.00061 0.00382 1.12083 D234 -3.09869 -0.00001 0.00452 0.00034 0.00486 -3.09382 D235 1.39400 0.00017 0.00119 0.00349 0.00468 1.39869 D236 -0.76548 0.00063 0.00163 0.00414 0.00577 -0.75971 D237 -2.84481 -0.00004 0.00149 0.00351 0.00499 -2.83981 D238 -0.99448 0.00040 0.00043 0.00012 0.00055 -0.99392 D239 1.10363 -0.00021 0.00132 -0.00031 0.00101 1.10464 D240 -3.08277 0.00009 0.00072 -0.00016 0.00055 -3.08221 D241 3.06553 -0.00045 -0.00551 0.00012 -0.00539 3.06014 D242 0.99223 0.00028 -0.00601 0.00031 -0.00571 0.98652 D243 -1.10986 -0.00015 -0.00584 0.00018 -0.00566 -1.11551 D244 0.90234 -0.00012 -0.00129 -0.00074 -0.00203 0.90031 D245 -1.26828 0.00025 -0.00215 -0.00023 -0.00238 -1.27066 D246 2.93789 0.00001 -0.00166 -0.00033 -0.00198 2.93591 D247 3.09863 0.00050 -0.00247 -0.00036 -0.00282 3.09581 D248 0.92802 0.00087 -0.00334 0.00016 -0.00318 0.92484 D249 -1.14900 0.00063 -0.00284 0.00006 -0.00278 -1.15178 D250 -1.15528 -0.00032 -0.00138 -0.00026 -0.00164 -1.15692 D251 2.95729 0.00005 -0.00225 0.00026 -0.00199 2.95530 D252 0.88027 -0.00019 -0.00175 0.00016 -0.00159 0.87868 D253 1.48457 -0.00123 0.01084 0.00205 0.01289 1.49746 D254 -0.69635 -0.00087 0.01156 0.00152 0.01308 -0.68327 D255 -2.72205 -0.00094 0.01136 0.00158 0.01293 -2.70911 D256 1.82055 -0.00035 0.00701 0.00113 0.00814 1.82869 D257 -0.32545 -0.00049 0.00808 0.00074 0.00882 -0.31663 D258 -2.40349 -0.00084 0.00742 0.00101 0.00843 -2.39506 D259 -3.00646 0.00021 -0.00771 0.00367 -0.00404 -3.01050 D260 -0.90654 -0.00037 -0.00732 0.00380 -0.00352 -0.91006 D261 1.20121 0.00021 -0.00755 0.00360 -0.00394 1.19727 D262 1.06192 0.00025 -0.00386 -0.00082 -0.00468 1.05723 D263 -3.05964 0.00020 -0.00303 -0.00118 -0.00421 -3.06385 D264 -0.98294 0.00029 -0.00333 -0.00108 -0.00441 -0.98735 Item Value Threshold Converged? Maximum Force 0.004182 0.002500 NO RMS Force 0.000703 0.001667 YES Maximum Displacement 0.164858 0.010000 NO RMS Displacement 0.024389 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081916 0.717382 -1.613626 2 6 0 0.716204 -0.605069 -1.480352 3 8 0 -0.870539 0.775316 -0.416389 4 6 0 0.810872 1.958528 -1.749929 5 8 0 1.966934 -0.629666 -2.196216 6 6 0 0.004781 -1.819883 -2.089091 7 6 0 -1.904213 1.707430 -0.346950 8 6 0 2.072091 1.727530 -2.582342 9 8 0 0.040223 3.004552 -2.351108 10 6 0 2.808984 0.486740 -2.091922 11 8 0 -1.290257 -2.068982 -1.566733 12 8 0 -2.937090 1.029421 0.367167 13 6 0 -1.494975 3.022308 0.384561 14 8 0 2.882337 2.901511 -2.553705 15 8 0 3.221283 0.782077 -0.761491 16 6 0 -1.481808 -3.250378 -0.843735 17 6 0 -4.176462 1.729578 0.507716 18 6 0 -2.652414 3.537857 1.237055 19 8 0 -0.344158 2.803681 1.193431 20 6 0 4.016266 -0.203604 -0.083521 21 8 0 -1.225669 -3.128753 0.545601 22 6 0 -2.937066 -3.694263 -1.059375 23 6 0 -3.982307 3.258148 0.549662 24 6 0 -5.196027 1.279174 -0.534977 25 8 0 -2.452336 4.925504 1.459609 26 6 0 3.760969 -0.012916 1.424108 27 6 0 5.505273 -0.012294 -0.409224 28 6 0 -2.067705 -2.201800 1.262266 29 6 0 -3.853635 -2.654717 -0.419302 30 8 0 -3.205557 -3.849688 -2.437070 31 8 0 -5.000330 3.891458 1.331616 32 8 0 -5.632090 -0.025551 -0.171680 33 8 0 4.623542 -0.882058 2.182879 34 6 0 2.333614 -0.314494 1.856689 35 6 0 6.381645 -0.899536 0.492052 36 8 0 5.783919 -0.223208 -1.790758 37 6 0 -3.560509 -2.567359 1.079414 38 6 0 -1.677376 -2.292310 2.723233 39 8 0 -5.231901 -2.935227 -0.711457 40 6 0 5.997028 -0.722332 1.964617 41 8 0 1.963748 -1.606999 1.409929 42 8 0 7.764122 -0.675635 0.282305 43 8 0 -4.416230 -1.673049 1.762919 44 8 0 -0.390952 -1.683940 2.916441 45 8 0 6.482482 0.559211 2.344932 46 1 0 -0.746253 0.678887 -2.490318 47 1 0 0.910041 -0.782356 -0.420508 48 1 0 1.117598 2.247752 -0.738116 49 1 0 0.652923 -2.691839 -1.941612 50 1 0 -0.099330 -1.655050 -3.169327 51 1 0 -2.252621 1.968187 -1.359999 52 1 0 1.797979 1.571484 -3.630388 53 1 0 0.671865 3.735798 -2.472460 54 1 0 3.680541 0.251694 -2.706331 55 1 0 -1.276286 3.769313 -0.388388 56 1 0 3.368222 2.860223 -1.710989 57 1 0 -0.786576 -4.027972 -1.182723 58 1 0 -4.559282 1.437801 1.491898 59 1 0 -2.641389 2.985645 2.190068 60 1 0 -0.166870 3.655381 1.626264 61 1 0 3.681891 -1.205548 -0.374253 62 1 0 -3.062084 -4.655179 -0.528867 63 1 0 -3.965182 3.695121 -0.461296 64 1 0 -4.738117 1.289432 -1.534075 65 1 0 -6.049951 1.977785 -0.544703 66 1 0 -3.266722 5.240841 1.887859 67 1 0 3.980048 1.033820 1.679946 68 1 0 5.762811 1.036303 -0.223338 69 1 0 -1.899669 -1.181896 0.901173 70 1 0 -3.656625 -1.684548 -0.882687 71 1 0 -4.173592 -3.791786 -2.514508 72 1 0 -5.751693 4.100570 0.757988 73 1 0 -6.009852 -0.496478 -0.928956 74 1 0 2.298991 -0.245591 2.955180 75 1 0 1.670673 0.464406 1.454146 76 1 0 6.186992 -1.953236 0.243528 77 1 0 5.820758 -1.181060 -1.947974 78 1 0 -3.717774 -3.568705 1.519225 79 1 0 -1.653124 -3.348996 3.025559 80 1 0 -2.435113 -1.764552 3.314264 81 1 0 -5.523692 -3.633362 -0.100198 82 1 0 6.472716 -1.501273 2.574192 83 1 0 1.070945 -1.789376 1.772835 84 1 0 8.016971 0.072107 0.846696 85 1 0 -4.828621 -1.078825 1.104369 86 1 0 -0.113671 -1.860464 3.827918 87 1 0 6.312387 0.663427 3.294953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1012960 0.0473435 0.0410967 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.6987747619 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33441209 A.U. after 11 cycles Convg = 0.3388D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003826134 RMS 0.000697801 Step number 82 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.13D-01 RLast= 2.97D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -123.31290 0.00123 0.00223 0.00233 0.00300 Eigenvalues --- 0.00325 0.00355 0.00401 0.00476 0.00517 Eigenvalues --- 0.00549 0.00658 0.00699 0.00752 0.00847 Eigenvalues --- 0.00912 0.00941 0.00999 0.01116 0.01154 Eigenvalues --- 0.01233 0.01268 0.01316 0.01337 0.01370 Eigenvalues --- 0.01421 0.01449 0.01494 0.01549 0.01802 Eigenvalues --- 0.01971 0.02328 0.02534 0.02668 0.02844 Eigenvalues --- 0.02991 0.03039 0.03090 0.03182 0.03323 Eigenvalues --- 0.03449 0.03664 0.04114 0.04248 0.04292 Eigenvalues --- 0.04368 0.04488 0.04541 0.04559 0.04624 Eigenvalues --- 0.04653 0.04705 0.04774 0.04852 0.04860 Eigenvalues --- 0.04928 0.04966 0.05049 0.05062 0.05121 Eigenvalues --- 0.05215 0.05262 0.05287 0.05315 0.05485 Eigenvalues --- 0.05551 0.05630 0.05674 0.05779 0.05860 Eigenvalues --- 0.05906 0.05985 0.06006 0.06068 0.06121 Eigenvalues --- 0.06233 0.06304 0.06381 0.06481 0.06510 Eigenvalues --- 0.06581 0.06694 0.06753 0.06886 0.06935 Eigenvalues --- 0.06969 0.07049 0.07130 0.07174 0.07299 Eigenvalues --- 0.07329 0.07412 0.07586 0.07706 0.08069 Eigenvalues --- 0.08150 0.08353 0.08640 0.08984 0.09087 Eigenvalues --- 0.09474 0.09759 0.10339 0.10497 0.10874 Eigenvalues --- 0.10984 0.11138 0.11248 0.11414 0.11666 Eigenvalues --- 0.11832 0.12141 0.12652 0.13255 0.13678 Eigenvalues --- 0.13835 0.13926 0.14052 0.14846 0.15135 Eigenvalues --- 0.15613 0.15828 0.15977 0.16013 0.16027 Eigenvalues --- 0.16035 0.16102 0.16122 0.16183 0.16340 Eigenvalues --- 0.16413 0.16484 0.16573 0.16835 0.17088 Eigenvalues --- 0.17112 0.17362 0.17568 0.18052 0.18097 Eigenvalues --- 0.18401 0.18585 0.18989 0.19268 0.19408 Eigenvalues --- 0.19843 0.19899 0.20086 0.20341 0.20651 Eigenvalues --- 0.21049 0.21503 0.21850 0.22379 0.22552 Eigenvalues --- 0.23783 0.23946 0.24567 0.25532 0.25635 Eigenvalues --- 0.26098 0.26265 0.26643 0.26760 0.26955 Eigenvalues --- 0.27008 0.27132 0.27169 0.27537 0.27697 Eigenvalues --- 0.27824 0.27887 0.28288 0.28469 0.29135 Eigenvalues --- 0.29356 0.30274 0.32126 0.32361 0.33902 Eigenvalues --- 0.34033 0.34188 0.34215 0.34266 0.34275 Eigenvalues --- 0.34295 0.34318 0.34326 0.34343 0.34371 Eigenvalues --- 0.34396 0.34420 0.34436 0.34477 0.34502 Eigenvalues --- 0.34534 0.34550 0.34580 0.34603 0.34624 Eigenvalues --- 0.34639 0.34712 0.34762 0.34802 0.34915 Eigenvalues --- 0.34920 0.35333 0.36236 0.36650 0.37688 Eigenvalues --- 0.37757 0.38026 0.38077 0.38535 0.38848 Eigenvalues --- 0.39064 0.39168 0.39746 0.40046 0.40741 Eigenvalues --- 0.40968 0.41227 0.41299 0.41444 0.41614 Eigenvalues --- 0.41800 0.41940 0.42187 0.42373 0.42761 Eigenvalues --- 0.42954 0.43757 0.44489 0.46921 0.49465 Eigenvalues --- 0.50210 0.51050 0.51131 0.51179 0.51242 Eigenvalues --- 0.51354 0.51384 0.51420 0.51472 0.51593 Eigenvalues --- 0.51690 0.51809 0.52271 0.53597 0.55603 Eigenvalues --- 0.69594 0.88078 2.55990 6.61828 15.10171 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 123.312903 Eigenvector: 1 R1 -0.03082 R2 0.03366 R3 -0.01278 R4 -0.01713 R5 -0.00372 R6 -0.03500 R7 -0.01372 R8 0.01493 R9 0.02598 R10 0.01147 R11 -0.01811 R12 -0.06530 R13 0.01706 R14 -0.00637 R15 -0.00366 R16 -0.03573 R17 -0.00737 R18 0.01528 R19 0.06661 R20 0.03008 R21 -0.00976 R22 -0.00311 R23 -0.03253 R24 0.02077 R25 -0.10111 R26 -0.03489 R27 -0.04082 R28 0.00954 R29 -0.01272 R30 0.00302 R31 -0.02504 R32 0.07728 R33 -0.01322 R34 0.01053 R35 0.01771 R36 0.01979 R37 -0.01755 R38 -0.04093 R39 -0.00505 R40 0.01155 R41 0.00444 R42 -0.03618 R43 -0.07431 R44 -0.00780 R45 0.03995 R46 -0.03221 R47 -0.00331 R48 0.00648 R49 0.00677 R50 0.01271 R51 -0.01694 R52 -0.00396 R53 0.02519 R54 0.00079 R55 0.01932 R56 0.01524 R57 -0.00211 R58 -0.01493 R59 0.02323 R60 -0.00704 R61 -0.02348 R62 0.02277 R63 0.01670 R64 -0.02649 R65 -0.04453 R66 0.01186 R67 -0.00502 R68 0.00290 R69 -0.01583 R70 0.01899 R71 0.06097 R72 -0.01205 R73 0.00546 R74 -0.03267 R75 0.15186 R76 0.03697 R77 0.00739 R78 0.06290 R79 -0.01708 R80 0.08012 R81 -0.01285 R82 -0.00644 R83 0.04087 R84 -0.02479 R85 0.01621 R86 0.02896 R87 -0.11069 R88 -0.00496 R89 0.00709 R90 0.01388 A1 -0.10854 A2 -0.00252 A3 0.01237 A4 0.09029 A5 -0.01336 A6 0.01911 A7 0.04013 A8 0.01985 A9 -0.01838 A10 0.03377 A11 -0.00930 A12 -0.06892 A13 0.23379 A14 0.00488 A15 0.01895 A16 -0.02071 A17 0.01597 A18 -0.02194 A19 0.00214 A20 -0.04602 A21 -0.09466 A22 -0.03363 A23 0.10277 A24 0.03970 A25 -0.00151 A26 -0.00665 A27 -0.07656 A28 0.02467 A29 0.02299 A30 0.01733 A31 -0.01198 A32 0.02029 A33 -0.02442 A34 -0.00140 A35 0.02836 A36 0.02716 A37 -0.00897 A38 -0.01961 A39 0.00409 A40 0.04312 A41 -0.16807 A42 0.00500 A43 0.12994 A44 -0.01345 A45 -0.00172 A46 0.11989 A47 0.01351 A48 -0.00449 A49 0.01296 A50 -0.00451 A51 -0.04098 A52 0.03173 A53 0.00694 A54 0.02560 A55 -0.22776 A56 -0.04264 A57 0.00649 A58 0.03482 A59 -0.00636 A60 0.00913 A61 -0.00145 A62 -0.01744 A63 0.14120 A64 -0.05328 A65 -0.14287 A66 0.05325 A67 0.02354 A68 0.00869 A69 0.00442 A70 -0.01094 A71 -0.00440 A72 -0.00456 A73 0.00659 A74 0.00352 A75 0.07129 A76 -0.07096 A77 -0.00383 A78 0.03201 A79 -0.04612 A80 0.01914 A81 0.00057 A82 -0.01918 A83 0.01490 A84 -0.00000 A85 -0.00439 A86 0.00007 A87 0.00810 A88 0.02203 A89 0.01473 A90 -0.02057 A91 -0.02879 A92 0.00649 A93 0.00589 A94 0.14259 A95 -0.00748 A96 -0.06242 A97 -0.06107 A98 -0.01656 A99 0.00309 A100 -0.01868 A101 -0.01768 A102 -0.08144 A103 0.03001 A104 0.06257 A105 -0.00687 A106 0.01514 A107 -0.00287 A108 -0.05432 A109 0.01426 A110 0.04445 A111 -0.01069 A112 0.01014 A113 -0.02805 A114 0.05938 A115 -0.01547 A116 -0.03287 A117 0.01788 A118 -0.00068 A119 0.04741 A120 0.01360 A121 -0.01166 A122 -0.06783 A123 -0.01870 A124 0.03678 A125 0.00604 A126 -0.01277 A127 -0.15749 A128 -0.01392 A129 -0.01212 A130 0.04404 A131 -0.01370 A132 -0.00390 A133 -0.00884 A134 -0.00337 A135 0.02729 A136 -0.09162 A137 0.00453 A138 0.07744 A139 -0.05903 A140 0.04153 A141 0.01822 A142 0.01125 A143 0.04427 A144 -0.00201 A145 -0.06622 A146 0.00556 A147 0.00851 A148 0.09371 A149 -0.00060 A150 -0.01242 A151 -0.02177 A152 -0.06158 A153 0.00303 A154 -0.07502 A155 -0.03238 A156 0.01280 A157 0.01471 A158 0.04213 A159 -0.01155 A160 -0.02866 A161 0.00033 A162 0.23947 A163 -0.03059 A164 -0.05297 A165 -0.04715 D1 -0.05788 D2 -0.14496 D3 -0.05653 D4 -0.02029 D5 -0.10737 D6 -0.01894 D7 0.01181 D8 -0.07527 D9 0.01316 D10 0.01725 D11 0.03825 D12 -0.03316 D13 -0.01235 D14 0.02506 D15 0.02634 D16 -0.09027 D17 -0.05287 D18 -0.05158 D19 -0.04031 D20 -0.00291 D21 -0.00162 D22 0.01542 D23 0.08371 D24 0.01872 D25 0.05762 D26 0.09619 D27 0.06837 D28 -0.02365 D29 0.01492 D30 -0.01289 D31 -0.00319 D32 0.03538 D33 0.00757 D34 -0.09598 D35 -0.11076 D36 -0.05070 D37 0.05190 D38 0.03519 D39 0.04348 D40 0.01266 D41 -0.00404 D42 0.00424 D43 0.01374 D44 -0.00297 D45 0.00532 D46 -0.02143 D47 0.00709 D48 -0.00871 D49 0.00037 D50 0.08747 D51 -0.00965 D52 0.19272 D53 0.11051 D54 0.12359 D55 -0.02040 D56 -0.01279 D57 -0.04141 D58 0.08629 D59 0.04027 D60 0.05335 D61 0.01706 D62 -0.02895 D63 -0.01587 D64 0.02595 D65 -0.02007 D66 -0.00699 D67 -0.01202 D68 0.08655 D69 0.01362 D70 -0.01258 D71 0.08599 D72 0.01306 D73 -0.02659 D74 0.07198 D75 -0.00095 D76 0.00193 D77 0.01549 D78 0.02376 D79 -0.05123 D80 -0.00779 D81 0.05254 D82 0.00554 D83 -0.02549 D84 -0.00252 D85 -0.00599 D86 -0.09701 D87 -0.02967 D88 0.00094 D89 -0.00193 D90 -0.00612 D91 0.01520 D92 0.01232 D93 0.00813 D94 0.01158 D95 0.00870 D96 0.00451 D97 0.00775 D98 -0.01684 D99 0.00103 D100 0.09413 D101 0.05214 D102 0.07713 D103 -0.04097 D104 -0.01586 D105 -0.01604 D106 0.03475 D107 0.02617 D108 0.04447 D109 -0.01757 D110 -0.02614 D111 -0.00785 D112 -0.01102 D113 -0.01959 D114 -0.00130 D115 0.02223 D116 0.03558 D117 0.03210 D118 -0.03666 D119 -0.02332 D120 -0.02679 D121 -0.01926 D122 -0.00592 D123 -0.00939 D124 -0.00795 D125 -0.01742 D126 0.02110 D127 -0.03080 D128 -0.04028 D129 -0.00176 D130 -0.03265 D131 -0.04213 D132 -0.00361 D133 -0.01839 D134 -0.00487 D135 -0.01058 D136 -0.00977 D137 0.00375 D138 -0.00196 D139 -0.00740 D140 0.00612 D141 0.00041 D142 0.00492 D143 -0.00614 D144 -0.00191 D145 0.02192 D146 0.00962 D147 0.02138 D148 -0.00233 D149 -0.01463 D150 -0.00287 D151 0.01157 D152 -0.00073 D153 0.01103 D154 0.03485 D155 0.04998 D156 0.04077 D157 -0.02898 D158 -0.01385 D159 -0.02306 D160 -0.00488 D161 0.01025 D162 0.00104 D163 0.00114 D164 -0.01831 D165 0.00727 D166 0.00441 D167 0.04749 D168 0.00250 D169 0.00147 D170 0.04455 D171 -0.00043 D172 -0.00590 D173 0.03718 D174 -0.00781 D175 0.01302 D176 -0.00403 D177 -0.00131 D178 0.01027 D179 -0.00710 D180 -0.00157 D181 -0.07537 D182 -0.02908 D183 -0.07621 D184 0.02562 D185 -0.04494 D186 0.00375 D187 -0.02999 D188 -0.01504 D189 -0.00263 D190 -0.00045 D191 0.01450 D192 0.02691 D193 -0.03327 D194 -0.01832 D195 -0.00591 D196 0.02092 D197 -0.03300 D198 -0.03236 D199 0.06095 D200 0.00703 D201 0.00767 D202 0.03006 D203 -0.02386 D204 -0.02322 D205 0.01147 D206 0.00016 D207 0.01621 D208 0.01473 D209 0.06066 D210 0.02609 D211 -0.02069 D212 0.02524 D213 -0.00933 D214 -0.01075 D215 0.03518 D216 0.00062 D217 0.04127 D218 0.01018 D219 0.01407 D220 0.02476 D221 -0.00632 D222 -0.00244 D223 0.02583 D224 -0.00526 D225 -0.00138 D226 0.01009 D227 0.02932 D228 0.00354 D229 0.01491 D230 0.03414 D231 0.00836 D232 0.00726 D233 0.02649 D234 0.00071 D235 -0.01257 D236 -0.03498 D237 0.00136 D238 -0.02993 D239 0.01070 D240 -0.00762 D241 0.03550 D242 -0.00893 D243 0.00418 D244 0.00796 D245 -0.01706 D246 -0.00113 D247 -0.03329 D248 -0.05832 D249 -0.04239 D250 0.02242 D251 -0.00261 D252 0.01333 D253 0.08457 D254 0.05884 D255 0.06393 D256 0.02742 D257 0.02871 D258 0.05534 D259 -0.01219 D260 0.03348 D261 -0.01699 D262 -0.01299 D263 -0.01569 D264 -0.02034 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.66444 0.36141 0.59022 -0.50979 -0.10629 Cosine: 0.965 > 0.670 Length: 0.686 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00239606 RMS(Int)= 0.00001118 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92977 0.00024 0.00008 -0.00010 -0.00003 2.92973 R2 2.71138 -0.00050 -0.00009 0.00016 0.00006 2.71145 R3 2.90065 0.00033 0.00028 0.00035 0.00064 2.90129 R4 2.07991 0.00028 0.00004 -0.00003 0.00001 2.07992 R5 2.72369 0.00048 -0.00016 0.00023 0.00007 2.72376 R6 2.89841 0.00065 0.00002 0.00005 0.00008 2.89849 R7 2.06341 0.00024 -0.00002 0.00001 -0.00001 2.06340 R8 2.63353 -0.00042 0.00019 -0.00031 -0.00012 2.63342 R9 2.88884 -0.00014 0.00011 0.00005 0.00016 2.88900 R10 2.70533 0.00027 -0.00002 0.00056 0.00055 2.70588 R11 2.07138 0.00017 -0.00011 -0.00008 -0.00019 2.07119 R12 2.64986 0.00127 0.00014 -0.00022 -0.00007 2.64979 R13 2.68050 0.00015 -0.00007 0.00015 0.00008 2.68058 R14 2.07194 0.00011 -0.00001 0.00003 0.00002 2.07196 R15 2.07433 0.00004 0.00004 -0.00006 -0.00002 2.07431 R16 2.69675 0.00069 -0.00016 0.00025 0.00009 2.69684 R17 2.94669 0.00012 -0.00002 0.00014 0.00012 2.94681 R18 2.08355 -0.00026 -0.00001 -0.00003 -0.00003 2.08351 R19 2.88026 -0.00077 0.00004 0.00013 0.00018 2.88043 R20 2.69612 -0.00066 -0.00015 -0.00030 -0.00045 2.69568 R21 2.06827 0.00020 0.00014 0.00004 0.00018 2.06845 R22 1.84034 -0.00043 -0.00040 -0.00020 -0.00061 1.83974 R23 2.69063 0.00027 -0.00001 -0.00014 -0.00015 2.69048 R24 2.06349 -0.00034 -0.00003 0.00003 -0.00000 2.06349 R25 2.64232 0.00171 -0.00001 0.00008 0.00007 2.64239 R26 2.70305 0.00040 0.00004 -0.00016 -0.00012 2.70293 R27 2.88590 0.00062 0.00006 -0.00019 -0.00014 2.88577 R28 2.69009 -0.00020 0.00003 -0.00007 -0.00004 2.69005 R29 2.07293 0.00022 0.00001 0.00002 0.00003 2.07296 R30 1.83990 -0.00007 0.00000 -0.00006 -0.00006 1.83984 R31 2.71438 0.00032 0.00011 -0.00021 -0.00010 2.71428 R32 2.67959 -0.00085 0.00000 -0.00006 -0.00006 2.67952 R33 2.90386 0.00030 0.00010 -0.00017 -0.00006 2.90380 R34 2.07260 -0.00016 -0.00000 0.00002 0.00002 2.07262 R35 2.91287 -0.00016 -0.00005 0.00007 0.00002 2.91288 R36 2.88429 -0.00032 -0.00003 0.00005 0.00002 2.88430 R37 2.07035 0.00028 -0.00000 0.00002 0.00002 2.07037 R38 2.87795 0.00073 -0.00004 0.00008 0.00004 2.87799 R39 2.68256 0.00007 -0.00003 0.00000 -0.00003 2.68253 R40 2.08153 -0.00018 0.00001 0.00000 0.00001 2.08154 R41 1.83621 -0.00004 -0.00002 0.00002 0.00001 1.83622 R42 2.91195 0.00014 0.00004 -0.00011 -0.00006 2.91188 R43 2.90294 0.00120 0.00004 -0.00002 0.00002 2.90296 R44 2.07028 0.00014 -0.00001 0.00004 0.00003 2.07031 R45 2.72663 -0.00017 0.00010 -0.00009 0.00001 2.72664 R46 2.88482 0.00038 0.00001 -0.00002 -0.00001 2.88481 R47 2.66866 -0.00002 0.00005 -0.00013 -0.00008 2.66857 R48 2.08764 -0.00008 -0.00001 0.00004 0.00003 2.08767 R49 2.70495 -0.00018 0.00010 -0.00020 -0.00010 2.70486 R50 2.08151 -0.00019 -0.00001 0.00004 0.00003 2.08154 R51 2.68876 0.00048 -0.00014 0.00027 0.00013 2.68889 R52 2.07697 0.00004 0.00003 -0.00004 -0.00001 2.07695 R53 2.08499 -0.00041 0.00002 -0.00004 -0.00002 2.08497 R54 1.83805 -0.00002 0.00001 -0.00003 -0.00002 1.83803 R55 2.72224 -0.00033 0.00004 -0.00007 -0.00002 2.72221 R56 2.87550 -0.00065 0.00000 -0.00005 -0.00005 2.87545 R57 2.07793 0.00003 -0.00004 0.00004 0.00000 2.07793 R58 2.90768 0.00025 0.00001 -0.00003 -0.00002 2.90765 R59 2.69295 -0.00042 0.00008 -0.00010 -0.00002 2.69293 R60 2.07047 0.00010 -0.00003 0.00003 0.00000 2.07047 R61 2.92483 0.00032 -0.00023 0.00028 0.00005 2.92488 R62 2.86278 -0.00011 -0.00001 0.00004 0.00003 2.86281 R63 2.06908 -0.00025 0.00002 -0.00003 -0.00002 2.06906 R64 2.89054 0.00017 0.00016 -0.00028 -0.00012 2.89042 R65 2.71467 0.00072 -0.00013 0.00024 0.00011 2.71479 R66 2.06557 -0.00018 -0.00002 0.00001 -0.00001 2.06556 R67 1.83842 0.00009 -0.00000 -0.00001 -0.00001 1.83841 R68 1.82955 -0.00003 0.00001 -0.00000 0.00000 1.82955 R69 1.83015 0.00025 0.00002 0.00003 0.00005 1.83020 R70 2.64536 -0.00034 0.00004 -0.00015 -0.00011 2.64525 R71 2.67713 -0.00117 0.00010 -0.00014 -0.00004 2.67709 R72 2.08095 0.00023 -0.00002 0.00005 0.00003 2.08098 R73 2.07717 -0.00010 -0.00002 0.00001 -0.00001 2.07716 R74 2.89553 0.00056 0.00004 -0.00011 -0.00007 2.89546 R75 2.67606 -0.00239 -0.00004 0.00006 0.00002 2.67608 R76 2.07864 -0.00056 -0.00004 0.00012 0.00008 2.07872 R77 1.83562 -0.00008 0.00003 -0.00001 0.00002 1.83564 R78 2.67196 -0.00097 0.00006 -0.00008 -0.00002 2.67194 R79 2.08801 0.00026 -0.00003 0.00006 0.00002 2.08803 R80 2.71380 -0.00161 -0.00000 -0.00005 -0.00005 2.71375 R81 2.07747 0.00019 -0.00002 0.00002 0.00001 2.07748 R82 2.07183 0.00010 0.00001 -0.00000 0.00001 2.07183 R83 1.83816 -0.00065 0.00003 -0.00002 0.00001 1.83817 R84 2.68757 0.00048 0.00003 0.00005 0.00008 2.68765 R85 2.07406 -0.00026 -0.00002 0.00003 0.00001 2.07408 R86 1.85353 -0.00060 -0.00000 -0.00003 -0.00003 1.85350 R87 1.83370 0.00173 0.00001 -0.00003 -0.00002 1.83368 R88 1.84851 0.00016 -0.00005 0.00012 0.00008 1.84859 R89 1.83102 -0.00011 0.00000 -0.00002 -0.00002 1.83100 R90 1.83443 -0.00022 0.00000 -0.00000 0.00000 1.83443 A1 1.81900 0.00137 -0.00005 0.00002 -0.00002 1.81898 A2 1.98005 0.00032 0.00031 0.00034 0.00065 1.98070 A3 1.92769 -0.00027 -0.00020 0.00007 -0.00013 1.92756 A4 1.94028 -0.00138 0.00002 -0.00032 -0.00029 1.93999 A5 1.91166 0.00034 -0.00007 -0.00003 -0.00010 1.91155 A6 1.88454 -0.00035 -0.00003 -0.00009 -0.00011 1.88442 A7 2.00268 -0.00075 -0.00013 -0.00002 -0.00015 2.00253 A8 1.98527 -0.00065 -0.00003 -0.00012 -0.00015 1.98512 A9 1.88948 0.00014 -0.00001 0.00015 0.00014 1.88962 A10 1.76386 -0.00045 0.00009 -0.00016 -0.00007 1.76378 A11 1.90209 0.00042 0.00006 -0.00005 0.00001 1.90211 A12 1.91662 0.00139 0.00003 0.00019 0.00022 1.91685 A13 2.06720 -0.00299 0.00015 0.00000 0.00015 2.06735 A14 1.98891 -0.00033 -0.00016 -0.00065 -0.00082 1.98809 A15 1.89125 -0.00037 -0.00002 0.00016 0.00014 1.89139 A16 1.86935 0.00046 0.00015 -0.00019 -0.00004 1.86931 A17 1.90272 0.00007 0.00073 0.00087 0.00160 1.90433 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0.00210 0.00111 -2.92755 D127 -2.78890 0.00051 -0.00130 0.00252 0.00123 -2.78768 D128 1.37105 0.00065 -0.00122 0.00240 0.00118 1.37224 D129 -0.69739 0.00001 -0.00107 0.00223 0.00116 -0.69624 D130 -0.73997 0.00057 -0.00116 0.00231 0.00115 -0.73883 D131 -2.86320 0.00070 -0.00109 0.00219 0.00110 -2.86210 D132 1.35154 0.00006 -0.00094 0.00202 0.00108 1.35261 D133 1.15540 0.00028 -0.00011 0.00017 0.00005 1.15545 D134 -3.03598 0.00007 -0.00009 0.00008 -0.00001 -3.03599 D135 -0.96515 0.00016 -0.00014 0.00022 0.00008 -0.96507 D136 -3.02579 0.00016 -0.00012 -0.00002 -0.00014 -3.02593 D137 -0.93398 -0.00005 -0.00010 -0.00011 -0.00021 -0.93419 D138 1.13685 0.00004 -0.00014 0.00002 -0.00012 1.13673 D139 -0.89666 0.00012 -0.00007 0.00007 -0.00000 -0.89666 D140 1.19515 -0.00009 -0.00005 -0.00001 -0.00007 1.19508 D141 -3.01721 -0.00000 -0.00010 0.00012 0.00002 -3.01719 D142 2.99976 -0.00004 0.00030 -0.00068 -0.00038 2.99937 D143 0.87498 0.00003 0.00032 -0.00062 -0.00030 0.87468 D144 -1.22609 0.00001 0.00032 -0.00076 -0.00045 -1.22653 D145 -3.04497 -0.00040 0.00047 -0.00035 0.00011 -3.04485 D146 1.13952 -0.00010 0.00038 0.00008 0.00046 1.13998 D147 -0.95992 -0.00032 0.00041 -0.00013 0.00028 -0.95964 D148 -0.94666 -0.00000 0.00058 -0.00044 0.00014 -0.94651 D149 -3.04535 0.00029 0.00050 -0.00001 0.00049 -3.04487 D150 1.13839 0.00007 0.00053 -0.00022 0.00031 1.13870 D151 1.17955 -0.00022 0.00055 -0.00034 0.00020 1.17976 D152 -0.91914 0.00008 0.00046 0.00009 0.00055 -0.91859 D153 -3.01858 -0.00014 0.00049 -0.00012 0.00037 -3.01821 D154 2.97175 -0.00055 -0.00021 -0.00043 -0.00064 2.97111 D155 -1.11737 -0.00080 -0.00018 -0.00066 -0.00084 -1.11821 D156 0.89635 -0.00063 -0.00028 -0.00053 -0.00081 0.89554 D157 0.91543 0.00037 -0.00029 -0.00032 -0.00061 0.91482 D158 3.10949 0.00012 -0.00026 -0.00055 -0.00081 3.10868 D159 -1.15998 0.00029 -0.00036 -0.00042 -0.00078 -1.16075 D160 -1.19116 0.00010 -0.00030 -0.00031 -0.00060 -1.19176 D161 1.00290 -0.00014 -0.00026 -0.00054 -0.00080 1.00210 D162 3.01662 0.00003 -0.00037 -0.00040 -0.00077 3.01585 D163 0.98714 -0.00023 0.00053 -0.00165 -0.00111 0.98603 D164 3.08523 -0.00049 0.00065 -0.00196 -0.00132 3.08392 D165 -1.12245 -0.00037 0.00051 -0.00161 -0.00110 -1.12354 D166 -1.05652 -0.00028 0.00038 -0.00073 -0.00036 -1.05688 D167 3.03205 -0.00093 0.00020 -0.00044 -0.00024 3.03180 D168 1.02508 -0.00019 0.00027 -0.00054 -0.00026 1.02482 D169 3.10146 -0.00009 0.00033 -0.00058 -0.00025 3.10121 D170 0.90684 -0.00074 0.00016 -0.00029 -0.00013 0.90671 D171 -1.10012 0.00000 0.00023 -0.00039 -0.00016 -1.10028 D172 0.96577 0.00005 0.00037 -0.00069 -0.00032 0.96545 D173 -1.22884 -0.00060 0.00020 -0.00040 -0.00020 -1.22905 D174 3.04737 0.00015 0.00027 -0.00049 -0.00023 3.04715 D175 -2.77735 -0.00024 0.00132 -0.00163 -0.00031 -2.77765 D176 -0.67410 0.00011 0.00134 -0.00165 -0.00031 -0.67441 D177 1.44432 0.00000 0.00138 -0.00171 -0.00033 1.44399 D178 -1.55085 -0.00015 -0.00089 0.00268 0.00179 -1.54905 D179 2.68159 0.00018 -0.00105 0.00294 0.00189 2.68348 D180 0.61703 0.00005 -0.00098 0.00276 0.00178 0.61881 D181 -2.77365 0.00117 -0.00176 0.00335 0.00159 -2.77206 D182 -0.66949 0.00044 -0.00182 0.00341 0.00159 -0.66791 D183 1.42447 0.00120 -0.00182 0.00335 0.00153 1.42600 D184 1.00958 -0.00020 -0.00023 0.00051 0.00029 1.00987 D185 -3.10100 0.00022 -0.00010 0.00003 -0.00007 -3.10107 D186 -1.06249 -0.00016 -0.00016 0.00023 0.00007 -1.06242 D187 0.92732 0.00027 0.00010 -0.00098 -0.00088 0.92644 D188 3.04161 0.00008 0.00011 -0.00105 -0.00094 3.04067 D189 -1.21371 0.00003 0.00009 -0.00093 -0.00083 -1.21455 D190 -1.20011 -0.00004 -0.00005 -0.00054 -0.00058 -1.20070 D191 0.91418 -0.00022 -0.00004 -0.00060 -0.00064 0.91354 D192 2.94204 -0.00027 -0.00006 -0.00048 -0.00054 2.94150 D193 3.02853 0.00035 0.00004 -0.00072 -0.00069 3.02785 D194 -1.14036 0.00017 0.00004 -0.00079 -0.00074 -1.14111 D195 0.88750 0.00011 0.00003 -0.00067 -0.00064 0.88686 D196 -0.87783 -0.00027 -0.00026 0.00098 0.00072 -0.87711 D197 -3.06788 0.00056 -0.00022 0.00109 0.00087 -3.06701 D198 1.15636 0.00055 -0.00019 0.00093 0.00073 1.15709 D199 -3.07520 -0.00096 -0.00023 0.00104 0.00081 -3.07439 D200 1.01794 -0.00012 -0.00019 0.00115 0.00096 1.01890 D201 -1.04101 -0.00014 -0.00016 0.00099 0.00082 -1.04019 D202 1.19277 -0.00046 -0.00013 0.00101 0.00087 1.19365 D203 -0.99728 0.00038 -0.00009 0.00112 0.00102 -0.99625 D204 -3.05622 0.00037 -0.00006 0.00095 0.00089 -3.05534 D205 -1.37817 -0.00010 0.00048 0.00201 0.00248 -1.37569 D206 0.80702 0.00010 0.00052 0.00198 0.00250 0.80952 D207 2.85925 -0.00018 0.00047 0.00199 0.00246 2.86171 D208 -0.94250 -0.00009 -0.00018 0.00079 0.00061 -0.94189 D209 -3.13523 -0.00081 -0.00011 0.00072 0.00061 -3.13462 D210 1.09453 -0.00028 -0.00010 0.00062 0.00052 1.09505 D211 -3.00354 0.00027 -0.00018 0.00077 0.00060 -3.00294 D212 1.08692 -0.00045 -0.00010 0.00070 0.00060 1.08752 D213 -0.96650 0.00008 -0.00009 0.00060 0.00051 -0.96599 D214 1.17714 0.00019 -0.00020 0.00084 0.00063 1.17778 D215 -1.01558 -0.00053 -0.00013 0.00076 0.00063 -1.01495 D216 -3.06900 -0.00000 -0.00012 0.00066 0.00054 -3.06846 D217 1.25373 -0.00050 -0.00038 0.00073 0.00035 1.25408 D218 -0.86096 -0.00011 -0.00035 0.00071 0.00036 -0.86059 D219 -2.93478 -0.00008 -0.00043 0.00084 0.00041 -2.93437 D220 -2.92855 -0.00027 -0.00045 0.00091 0.00046 -2.92808 D221 1.23995 0.00012 -0.00041 0.00090 0.00048 1.24043 D222 -0.83387 0.00015 -0.00049 0.00102 0.00053 -0.83334 D223 -0.82928 -0.00048 -0.00031 0.00057 0.00026 -0.82902 D224 -2.94397 -0.00009 -0.00028 0.00056 0.00028 -2.94369 D225 1.26539 -0.00006 -0.00035 0.00068 0.00033 1.26572 D226 1.01265 -0.00020 -0.00017 0.00030 0.00014 1.01278 D227 -3.08839 -0.00051 -0.00027 0.00026 -0.00001 -3.08840 D228 -1.01986 -0.00009 -0.00025 0.00046 0.00021 -1.01965 D229 -3.09867 -0.00026 0.00012 -0.00008 0.00003 -3.09863 D230 -0.91652 -0.00057 0.00001 -0.00013 -0.00011 -0.91663 D231 1.15202 -0.00015 0.00003 0.00008 0.00011 1.15212 D232 -1.06132 -0.00014 -0.00013 0.00023 0.00010 -1.06122 D233 1.12083 -0.00046 -0.00023 0.00018 -0.00005 1.12078 D234 -3.09382 -0.00004 -0.00022 0.00039 0.00017 -3.09365 D235 1.39869 0.00021 -0.00256 0.00283 0.00027 1.39896 D236 -0.75971 0.00060 -0.00285 0.00321 0.00037 -0.75934 D237 -2.83981 -0.00005 -0.00259 0.00286 0.00027 -2.83954 D238 -0.99392 0.00040 -0.00042 0.00025 -0.00017 -0.99410 D239 1.10464 -0.00020 -0.00036 0.00039 0.00003 1.10467 D240 -3.08221 0.00010 -0.00038 0.00030 -0.00008 -3.08229 D241 3.06014 -0.00043 -0.00033 0.00131 0.00098 3.06111 D242 0.98652 0.00032 -0.00037 0.00150 0.00113 0.98765 D243 -1.11551 -0.00017 -0.00029 0.00121 0.00092 -1.11460 D244 0.90031 -0.00011 0.00063 -0.00099 -0.00036 0.89995 D245 -1.27066 0.00026 0.00057 -0.00113 -0.00056 -1.27121 D246 2.93591 0.00000 0.00053 -0.00103 -0.00050 2.93541 D247 3.09581 0.00054 0.00061 -0.00128 -0.00067 3.09514 D248 0.92484 0.00091 0.00055 -0.00142 -0.00087 0.92397 D249 -1.15178 0.00065 0.00051 -0.00132 -0.00081 -1.15259 D250 -1.15692 -0.00033 0.00051 -0.00090 -0.00039 -1.15731 D251 2.95530 0.00004 0.00046 -0.00105 -0.00059 2.95471 D252 0.87868 -0.00022 0.00041 -0.00095 -0.00053 0.87814 D253 1.49746 -0.00131 -0.00206 0.00511 0.00305 1.50051 D254 -0.68327 -0.00093 -0.00189 0.00497 0.00308 -0.68019 D255 -2.70911 -0.00099 -0.00192 0.00493 0.00301 -2.70610 D256 1.82869 -0.00041 0.00015 0.00108 0.00122 1.82991 D257 -0.31663 -0.00051 0.00021 0.00106 0.00126 -0.31537 D258 -2.39506 -0.00089 0.00016 0.00102 0.00119 -2.39388 D259 -3.01050 0.00024 -0.00055 0.00233 0.00178 -3.00872 D260 -0.91006 -0.00037 -0.00051 0.00222 0.00171 -0.90835 D261 1.19727 0.00024 -0.00051 0.00222 0.00171 1.19898 D262 1.05723 0.00026 0.00092 -0.00117 -0.00025 1.05698 D263 -3.06385 0.00022 0.00086 -0.00098 -0.00012 -3.06397 D264 -0.98735 0.00032 0.00094 -0.00109 -0.00014 -0.98749 Item Value Threshold Converged? Maximum Force 0.003826 0.002500 NO RMS Force 0.000698 0.001667 YES Maximum Displacement 0.025816 0.010000 NO RMS Displacement 0.002398 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081529 0.715856 -1.613703 2 6 0 0.715897 -0.606931 -1.479808 3 8 0 -0.870209 0.774680 -0.416507 4 6 0 0.811291 1.957338 -1.750541 5 8 0 1.966950 -0.632040 -2.195160 6 6 0 0.004198 -1.821345 -2.089122 7 6 0 -1.903444 1.707205 -0.347338 8 6 0 2.071995 1.725117 -2.583552 9 8 0 0.039720 3.004192 -2.349776 10 6 0 2.808686 0.484638 -2.091753 11 8 0 -1.291864 -2.069297 -1.568653 12 8 0 -2.936436 1.029816 0.367296 13 6 0 -1.493357 3.022228 0.383572 14 8 0 2.883499 2.898028 -2.558660 15 8 0 3.220847 0.780926 -0.761573 16 6 0 -1.484394 -3.250387 -0.845342 17 6 0 -4.175237 1.730627 0.508983 18 6 0 -2.650036 3.538671 1.236426 19 8 0 -0.342134 2.803568 1.191818 20 6 0 4.015980 -0.204227 -0.083126 21 8 0 -1.226987 -3.129312 0.543774 22 6 0 -2.940395 -3.692190 -1.060003 23 6 0 -3.980455 3.259155 0.549927 24 6 0 -5.196161 1.280077 -0.532330 25 8 0 -2.449023 4.926325 1.457977 26 6 0 3.760885 -0.012425 1.424361 27 6 0 5.504912 -0.013175 -0.409372 28 6 0 -2.067621 -2.202378 1.262120 29 6 0 -3.855096 -2.651736 -0.418747 30 8 0 -3.210041 -3.846554 -2.437546 31 8 0 -4.997681 3.893277 1.332165 32 8 0 -5.633605 -0.023696 -0.167013 33 8 0 4.623733 -0.880877 2.183585 34 6 0 2.333719 -0.314408 1.857193 35 6 0 6.381776 -0.898988 0.492810 36 8 0 5.783316 -0.226187 -1.790620 37 6 0 -3.561034 -2.565828 1.079804 38 6 0 -1.676832 -2.295385 2.722823 39 8 0 -5.233979 -2.930176 -0.710259 40 6 0 5.997108 -0.720857 1.965213 41 8 0 1.964450 -1.607016 1.410299 42 8 0 7.764035 -0.673915 0.282813 43 8 0 -4.415003 -1.670751 1.764471 44 8 0 -0.389853 -1.688437 2.916609 45 8 0 6.482341 0.561029 2.344811 46 1 0 -0.745930 0.677115 -2.490342 47 1 0 0.909201 -0.784252 -0.419880 48 1 0 1.118378 2.246626 -0.738964 49 1 0 0.651406 -2.693891 -1.940963 50 1 0 -0.098481 -1.656375 -3.169463 51 1 0 -2.251922 1.967692 -1.360413 52 1 0 1.797011 1.566811 -3.631130 53 1 0 0.671875 3.731795 -2.486768 54 1 0 3.680367 0.249390 -2.705905 55 1 0 -1.274920 3.768921 -0.389775 56 1 0 3.368899 2.859160 -1.715583 57 1 0 -0.790509 -4.028898 -1.185018 58 1 0 -4.557073 1.439581 1.493775 59 1 0 -2.638677 2.987006 2.189758 60 1 0 -0.164413 3.655302 1.624412 61 1 0 3.681492 -1.206400 -0.372995 62 1 0 -3.066345 -4.653170 -0.529798 63 1 0 -3.963787 3.695505 -0.461324 64 1 0 -4.738981 1.288508 -1.531771 65 1 0 -6.049303 1.979624 -0.542339 66 1 0 -3.263119 5.242399 1.886205 67 1 0 3.979632 1.034551 1.679505 68 1 0 5.762331 1.035744 -0.225125 69 1 0 -1.898663 -1.182210 0.902233 70 1 0 -3.656982 -1.681573 -0.881659 71 1 0 -4.178070 -3.787580 -2.514148 72 1 0 -5.750040 4.100917 0.759307 73 1 0 -6.011243 -0.495671 -0.923733 74 1 0 2.299339 -0.245613 2.955714 75 1 0 1.670433 0.464270 1.454802 76 1 0 6.187830 -1.953078 0.245212 77 1 0 5.818019 -1.184308 -1.946746 78 1 0 -3.719334 -3.567330 1.518921 79 1 0 -1.653382 -3.352574 3.023463 80 1 0 -2.433943 -1.767916 3.314922 81 1 0 -5.526467 -3.628098 -0.099081 82 1 0 6.472955 -1.499304 2.575305 83 1 0 1.071405 -1.789762 1.772382 84 1 0 8.016842 0.072744 0.848634 85 1 0 -4.827919 -1.076068 1.106606 86 1 0 -0.111722 -1.867961 3.827229 87 1 0 6.312067 0.665805 3.294739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1013043 0.0473408 0.0410996 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.7476382552 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33442830 A.U. after 10 cycles Convg = 0.1003D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003844061 RMS 0.000697273 Step number 83 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.31D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -133.21012 0.00120 0.00226 0.00231 0.00295 Eigenvalues --- 0.00325 0.00354 0.00434 0.00481 0.00522 Eigenvalues --- 0.00562 0.00657 0.00696 0.00750 0.00813 Eigenvalues --- 0.00853 0.00962 0.01023 0.01121 0.01147 Eigenvalues --- 0.01233 0.01254 0.01315 0.01333 0.01364 Eigenvalues --- 0.01407 0.01451 0.01497 0.01546 0.01803 Eigenvalues --- 0.01919 0.02327 0.02534 0.02675 0.02808 Eigenvalues --- 0.02986 0.03038 0.03089 0.03158 0.03331 Eigenvalues --- 0.03448 0.03651 0.04089 0.04256 0.04293 Eigenvalues --- 0.04376 0.04490 0.04539 0.04548 0.04626 Eigenvalues --- 0.04655 0.04705 0.04776 0.04846 0.04862 Eigenvalues --- 0.04928 0.04958 0.05045 0.05065 0.05131 Eigenvalues --- 0.05224 0.05262 0.05292 0.05301 0.05475 Eigenvalues --- 0.05556 0.05648 0.05667 0.05778 0.05855 Eigenvalues --- 0.05905 0.05985 0.06006 0.06068 0.06123 Eigenvalues --- 0.06229 0.06306 0.06377 0.06480 0.06511 Eigenvalues --- 0.06581 0.06694 0.06753 0.06887 0.06935 Eigenvalues --- 0.06969 0.07048 0.07131 0.07175 0.07299 Eigenvalues --- 0.07316 0.07411 0.07564 0.07699 0.08065 Eigenvalues --- 0.08154 0.08337 0.08646 0.08982 0.09084 Eigenvalues --- 0.09381 0.09730 0.10239 0.10500 0.10877 Eigenvalues --- 0.10952 0.11138 0.11246 0.11400 0.11666 Eigenvalues --- 0.11751 0.12119 0.12650 0.13229 0.13686 Eigenvalues --- 0.13841 0.13926 0.14078 0.14867 0.14985 Eigenvalues --- 0.15617 0.15858 0.15963 0.16003 0.16026 Eigenvalues --- 0.16036 0.16100 0.16123 0.16222 0.16388 Eigenvalues --- 0.16394 0.16550 0.16608 0.16944 0.17026 Eigenvalues --- 0.17108 0.17404 0.17525 0.18022 0.18108 Eigenvalues --- 0.18515 0.18690 0.18988 0.19093 0.19422 Eigenvalues --- 0.19867 0.19899 0.20094 0.20376 0.20646 Eigenvalues --- 0.21044 0.21520 0.21845 0.22376 0.22542 Eigenvalues --- 0.23777 0.23933 0.24565 0.25527 0.25635 Eigenvalues --- 0.26107 0.26226 0.26641 0.26770 0.26974 Eigenvalues --- 0.27013 0.27133 0.27180 0.27454 0.27697 Eigenvalues --- 0.27821 0.27926 0.28277 0.28498 0.29137 Eigenvalues --- 0.29340 0.30158 0.31874 0.32329 0.33890 Eigenvalues --- 0.34041 0.34187 0.34216 0.34265 0.34274 Eigenvalues --- 0.34295 0.34318 0.34325 0.34339 0.34373 Eigenvalues --- 0.34396 0.34422 0.34433 0.34478 0.34502 Eigenvalues --- 0.34530 0.34548 0.34580 0.34603 0.34626 Eigenvalues --- 0.34640 0.34700 0.34762 0.34802 0.34910 Eigenvalues --- 0.34918 0.35325 0.36231 0.36655 0.37687 Eigenvalues --- 0.37722 0.38015 0.38076 0.38542 0.38848 Eigenvalues --- 0.39062 0.39169 0.39744 0.40050 0.40755 Eigenvalues --- 0.40987 0.41227 0.41299 0.41476 0.41681 Eigenvalues --- 0.41799 0.42114 0.42282 0.42418 0.42752 Eigenvalues --- 0.43153 0.43640 0.44203 0.46849 0.49253 Eigenvalues --- 0.50237 0.51045 0.51121 0.51176 0.51226 Eigenvalues --- 0.51264 0.51379 0.51401 0.51434 0.51478 Eigenvalues --- 0.51608 0.51804 0.52007 0.53646 0.55568 Eigenvalues --- 0.69530 0.87348 2.55575 6.61332 14.12642 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 133.210125 Eigenvector: 1 R1 -0.03161 R2 0.03370 R3 -0.01216 R4 -0.01709 R5 -0.00172 R6 -0.03429 R7 -0.01364 R8 0.01422 R9 0.02692 R10 0.01328 R11 -0.01855 R12 -0.06401 R13 0.01893 R14 -0.00630 R15 -0.00371 R16 -0.03504 R17 -0.00731 R18 0.01513 R19 0.06766 R20 0.02890 R21 -0.00956 R22 -0.00538 R23 -0.03355 R24 0.02064 R25 -0.10016 R26 -0.03532 R27 -0.04092 R28 0.00932 R29 -0.01260 R30 0.00289 R31 -0.02523 R32 0.07886 R33 -0.01281 R34 0.01054 R35 0.01819 R36 0.01967 R37 -0.01751 R38 -0.04038 R39 -0.00519 R40 0.01155 R41 0.00457 R42 -0.03819 R43 -0.07400 R44 -0.00769 R45 0.04198 R46 -0.03279 R47 -0.00374 R48 0.00655 R49 0.00637 R50 0.01272 R51 -0.01597 R52 -0.00404 R53 0.02509 R54 0.00074 R55 0.01917 R56 0.01328 R57 -0.00212 R58 -0.01478 R59 0.02296 R60 -0.00709 R61 -0.02368 R62 0.02394 R63 0.01672 R64 -0.02746 R65 -0.04429 R66 0.01187 R67 -0.00501 R68 0.00300 R69 -0.01578 R70 0.01879 R71 0.05993 R72 -0.01188 R73 0.00538 R74 -0.03233 R75 0.15144 R76 0.03694 R77 0.00755 R78 0.06280 R79 -0.01712 R80 0.07839 R81 -0.01288 R82 -0.00646 R83 0.04079 R84 -0.02429 R85 0.01614 R86 0.02827 R87 -0.11052 R88 -0.00456 R89 0.00709 R90 0.01386 A1 -0.10946 A2 -0.00134 A3 0.01208 A4 0.08993 A5 -0.01264 A6 0.01879 A7 0.03944 A8 0.01876 A9 -0.01912 A10 0.03373 A11 -0.00801 A12 -0.06738 A13 0.23581 A14 0.00384 A15 0.01838 A16 -0.02010 A17 0.01729 A18 -0.02170 A19 0.00151 A20 -0.04506 A21 -0.08873 A22 -0.03464 A23 0.10089 A24 0.04018 A25 -0.00564 A26 -0.00629 A27 -0.07720 A28 0.02554 A29 0.02301 A30 0.01702 A31 -0.01131 A32 0.01972 A33 -0.02324 A34 -0.00048 A35 0.02748 A36 0.02573 A37 -0.00909 A38 -0.01937 A39 0.00822 A40 0.04210 A41 -0.16806 A42 0.00600 A43 0.13192 A44 -0.01419 A45 -0.00301 A46 0.12408 A47 0.01411 A48 -0.00449 A49 0.01322 A50 -0.00468 A51 -0.04100 A52 0.03171 A53 0.00688 A54 0.02499 A55 -0.23071 A56 -0.03962 A57 0.00387 A58 0.03518 A59 -0.00758 A60 0.01018 A61 -0.00198 A62 -0.01764 A63 0.14051 A64 -0.05292 A65 -0.14170 A66 0.05302 A67 0.02305 A68 0.00904 A69 0.00409 A70 -0.01097 A71 -0.00417 A72 -0.00483 A73 0.00664 A74 0.00359 A75 0.07142 A76 -0.07076 A77 -0.00386 A78 0.03182 A79 -0.04655 A80 0.01943 A81 0.00044 A82 -0.01804 A83 0.01391 A84 0.00025 A85 -0.00475 A86 -0.00012 A87 0.00830 A88 0.02177 A89 0.01486 A90 -0.02057 A91 -0.02889 A92 0.00677 A93 0.00584 A94 0.14178 A95 -0.00739 A96 -0.06207 A97 -0.06067 A98 -0.01657 A99 0.00306 A100 -0.01878 A101 -0.01718 A102 -0.08483 A103 0.03117 A104 0.06368 A105 -0.00742 A106 0.01635 A107 -0.00283 A108 -0.05389 A109 0.01408 A110 0.04412 A111 -0.01069 A112 0.01017 A113 -0.02773 A114 0.06163 A115 -0.01625 A116 -0.03636 A117 0.01830 A118 0.00060 A119 0.04704 A120 0.01381 A121 -0.01177 A122 -0.06781 A123 -0.01820 A124 0.03654 A125 0.00577 A126 -0.01268 A127 -0.15666 A128 -0.01403 A129 -0.01640 A130 0.04519 A131 -0.01274 A132 -0.00221 A133 -0.00787 A134 -0.00374 A135 0.02731 A136 -0.09146 A137 0.00454 A138 0.07728 A139 -0.05901 A140 0.04147 A141 0.01795 A142 0.01180 A143 0.04391 A144 -0.00220 A145 -0.06620 A146 0.00530 A147 0.00874 A148 0.09642 A149 -0.00130 A150 -0.01299 A151 -0.02247 A152 -0.06257 A153 0.00328 A154 -0.07477 A155 -0.03301 A156 0.01297 A157 0.01490 A158 0.04247 A159 -0.01153 A160 -0.02877 A161 0.00118 A162 0.23858 A163 -0.03049 A164 -0.05252 A165 -0.04708 D1 -0.05762 D2 -0.14334 D3 -0.05561 D4 -0.02048 D5 -0.10620 D6 -0.01847 D7 0.01184 D8 -0.07388 D9 0.01385 D10 0.01902 D11 0.03935 D12 -0.03184 D13 -0.01190 D14 0.02609 D15 0.02666 D16 -0.09043 D17 -0.05244 D18 -0.05187 D19 -0.04007 D20 -0.00208 D21 -0.00152 D22 0.01508 D23 0.08161 D24 0.01883 D25 0.06123 D26 0.09599 D27 0.06924 D28 -0.01858 D29 0.01618 D30 -0.01057 D31 -0.00015 D32 0.03460 D33 0.00786 D34 -0.09408 D35 -0.10917 D36 -0.04923 D37 0.05163 D38 0.03531 D39 0.04325 D40 0.01283 D41 -0.00348 D42 0.00445 D43 0.01379 D44 -0.00252 D45 0.00541 D46 -0.02052 D47 0.00726 D48 -0.00783 D49 0.00148 D50 0.09033 D51 -0.00770 D52 0.19139 D53 0.11246 D54 0.12381 D55 -0.01993 D56 -0.01280 D57 -0.04095 D58 0.08655 D59 0.04068 D60 0.05374 D61 0.01686 D62 -0.02901 D63 -0.01596 D64 0.02602 D65 -0.01985 D66 -0.00680 D67 -0.01259 D68 0.08529 D69 0.01316 D70 -0.01210 D71 0.08578 D72 0.01366 D73 -0.02675 D74 0.07113 D75 -0.00099 D76 0.00269 D77 0.01503 D78 0.02409 D79 -0.04881 D80 -0.00532 D81 0.05455 D82 0.01201 D83 -0.02051 D84 0.00036 D85 -0.00549 D86 -0.09565 D87 -0.02901 D88 0.00138 D89 -0.00180 D90 -0.00584 D91 0.01533 D92 0.01216 D93 0.00812 D94 0.01179 D95 0.00862 D96 0.00458 D97 0.00789 D98 -0.01654 D99 0.00125 D100 0.09529 D101 0.05332 D102 0.07784 D103 -0.04229 D104 -0.01495 D105 -0.01449 D106 0.03418 D107 0.02529 D108 0.04340 D109 -0.01688 D110 -0.02578 D111 -0.00766 D112 -0.01007 D113 -0.01896 D114 -0.00084 D115 0.02187 D116 0.03543 D117 0.03192 D118 -0.03688 D119 -0.02333 D120 -0.02683 D121 -0.01941 D122 -0.00586 D123 -0.00937 D124 -0.00784 D125 -0.01735 D126 0.02093 D127 -0.03057 D128 -0.04008 D129 -0.00180 D130 -0.03233 D131 -0.04184 D132 -0.00356 D133 -0.01836 D134 -0.00488 D135 -0.01056 D136 -0.00977 D137 0.00371 D138 -0.00197 D139 -0.00737 D140 0.00611 D141 0.00043 D142 0.00504 D143 -0.00639 D144 -0.00202 D145 0.02155 D146 0.00972 D147 0.02133 D148 -0.00248 D149 -0.01430 D150 -0.00269 D151 0.01138 D152 -0.00044 D153 0.01116 D154 0.03468 D155 0.04973 D156 0.04069 D157 -0.02932 D158 -0.01427 D159 -0.02331 D160 -0.00476 D161 0.01030 D162 0.00125 D163 0.00022 D164 -0.02188 D165 0.00612 D166 0.00338 D167 0.04655 D168 0.00181 D169 0.00114 D170 0.04431 D171 -0.00043 D172 -0.00612 D173 0.03705 D174 -0.00769 D175 0.01276 D176 -0.00377 D177 -0.00140 D178 0.01034 D179 -0.00672 D180 -0.00144 D181 -0.07517 D182 -0.02904 D183 -0.07594 D184 0.02650 D185 -0.04719 D186 0.00325 D187 -0.03091 D188 -0.01574 D189 -0.00266 D190 -0.00067 D191 0.01450 D192 0.02759 D193 -0.03406 D194 -0.01889 D195 -0.00580 D196 0.02113 D197 -0.03271 D198 -0.03211 D199 0.06080 D200 0.00696 D201 0.00756 D202 0.03006 D203 -0.02377 D204 -0.02317 D205 0.01189 D206 0.00071 D207 0.01660 D208 0.01537 D209 0.06112 D210 0.02662 D211 -0.02085 D212 0.02489 D213 -0.00961 D214 -0.01059 D215 0.03516 D216 0.00066 D217 0.04191 D218 0.01046 D219 0.01476 D220 0.02517 D221 -0.00628 D222 -0.00198 D223 0.02538 D224 -0.00607 D225 -0.00176 D226 0.00985 D227 0.02905 D228 0.00338 D229 0.01469 D230 0.03388 D231 0.00821 D232 0.00707 D233 0.02626 D234 0.00059 D235 -0.01249 D236 -0.03460 D237 0.00128 D238 -0.03022 D239 0.01052 D240 -0.00772 D241 0.03608 D242 -0.00808 D243 0.00369 D244 0.00803 D245 -0.01706 D246 -0.00120 D247 -0.03311 D248 -0.05820 D249 -0.04234 D250 0.02246 D251 -0.00263 D252 0.01323 D253 0.08443 D254 0.05868 D255 0.06384 D256 0.02758 D257 0.02839 D258 0.05520 D259 -0.01192 D260 0.03417 D261 -0.01708 D262 -0.01267 D263 -0.01580 D264 -0.02029 DIIS coeff's: 1.56625 -0.23965 -0.29498 0.06756 -1.17159 DIIS coeff's: 1.16765 -0.05019 0.09600 -0.16733 -0.04415 DIIS coeff's: 0.05277 0.02606 -0.01660 -0.01448 0.02268 Cosine: 0.915 > 0.000 Length: 1.531 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00549359 RMS(Int)= 0.00002971 Iteration 2 RMS(Cart)= 0.00003142 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92973 0.00029 -0.00013 -0.00009 -0.00022 2.92952 R2 2.71145 -0.00048 0.00011 0.00014 0.00025 2.71170 R3 2.90129 0.00020 0.00144 -0.00025 0.00118 2.90247 R4 2.07992 0.00027 -0.00007 0.00003 -0.00004 2.07988 R5 2.72376 0.00050 -0.00012 0.00020 0.00008 2.72384 R6 2.89849 0.00064 0.00005 0.00009 0.00015 2.89863 R7 2.06340 0.00023 -0.00005 -0.00003 -0.00008 2.06332 R8 2.63342 -0.00033 -0.00005 -0.00007 -0.00012 2.63329 R9 2.88900 -0.00033 -0.00017 0.00019 0.00003 2.88903 R10 2.70588 -0.00014 0.00061 -0.00022 0.00039 2.70627 R11 2.07119 0.00023 -0.00027 -0.00009 -0.00036 2.07083 R12 2.64979 0.00125 -0.00030 0.00007 -0.00023 2.64956 R13 2.68058 0.00016 0.00009 0.00017 0.00026 2.68084 R14 2.07196 0.00010 -0.00000 -0.00001 -0.00001 2.07195 R15 2.07431 0.00005 -0.00000 -0.00002 -0.00003 2.07428 R16 2.69684 0.00068 0.00049 -0.00004 0.00045 2.69729 R17 2.94681 0.00012 0.00041 -0.00010 0.00032 2.94713 R18 2.08351 -0.00025 -0.00014 0.00003 -0.00011 2.08340 R19 2.88043 -0.00082 0.00090 -0.00024 0.00066 2.88109 R20 2.69568 -0.00061 -0.00098 0.00005 -0.00093 2.69475 R21 2.06845 0.00018 0.00030 0.00001 0.00032 2.06877 R22 1.83974 -0.00018 -0.00071 -0.00025 -0.00095 1.83878 R23 2.69048 0.00030 -0.00022 -0.00002 -0.00025 2.69024 R24 2.06349 -0.00034 0.00003 0.00003 0.00006 2.06355 R25 2.64239 0.00174 0.00058 -0.00015 0.00043 2.64282 R26 2.70293 0.00046 -0.00004 -0.00013 -0.00016 2.70277 R27 2.88577 0.00067 -0.00026 0.00005 -0.00021 2.88556 R28 2.69005 -0.00019 -0.00008 0.00002 -0.00005 2.69000 R29 2.07296 0.00019 -0.00010 0.00005 -0.00005 2.07291 R30 1.83984 -0.00004 -0.00007 0.00002 -0.00005 1.83979 R31 2.71428 0.00038 0.00011 -0.00013 -0.00003 2.71425 R32 2.67952 -0.00085 -0.00011 0.00006 -0.00005 2.67948 R33 2.90380 0.00032 -0.00011 0.00003 -0.00008 2.90371 R34 2.07262 -0.00017 -0.00003 0.00002 -0.00001 2.07262 R35 2.91288 -0.00018 0.00031 -0.00001 0.00030 2.91318 R36 2.88430 -0.00031 0.00005 0.00001 0.00006 2.88436 R37 2.07037 0.00028 -0.00007 0.00010 0.00003 2.07040 R38 2.87799 0.00070 0.00006 -0.00015 -0.00009 2.87790 R39 2.68253 0.00009 -0.00007 0.00007 0.00000 2.68253 R40 2.08154 -0.00018 0.00001 0.00002 0.00003 2.08156 R41 1.83622 -0.00005 0.00011 -0.00004 0.00007 1.83629 R42 2.91188 0.00016 -0.00001 -0.00009 -0.00010 2.91179 R43 2.90296 0.00121 0.00004 -0.00004 -0.00000 2.90296 R44 2.07031 0.00012 0.00007 -0.00002 0.00006 2.07037 R45 2.72664 -0.00017 -0.00023 0.00007 -0.00016 2.72648 R46 2.88481 0.00037 -0.00017 0.00005 -0.00012 2.88469 R47 2.66857 0.00002 -0.00016 -0.00001 -0.00017 2.66840 R48 2.08767 -0.00009 0.00008 -0.00002 0.00006 2.08773 R49 2.70486 -0.00017 -0.00024 -0.00014 -0.00038 2.70448 R50 2.08154 -0.00020 0.00003 0.00004 0.00007 2.08161 R51 2.68889 0.00043 0.00057 -0.00012 0.00045 2.68933 R52 2.07695 0.00004 -0.00020 0.00004 -0.00016 2.07679 R53 2.08497 -0.00040 -0.00008 0.00002 -0.00006 2.08491 R54 1.83803 -0.00000 0.00003 -0.00000 0.00002 1.83805 R55 2.72221 -0.00031 -0.00020 0.00007 -0.00012 2.72209 R56 2.87545 -0.00060 0.00031 -0.00011 0.00021 2.87566 R57 2.07793 0.00003 -0.00006 0.00003 -0.00004 2.07790 R58 2.90765 0.00027 0.00011 0.00017 0.00028 2.90794 R59 2.69293 -0.00040 -0.00011 -0.00000 -0.00012 2.69281 R60 2.07047 0.00009 -0.00006 -0.00006 -0.00011 2.07036 R61 2.92488 0.00032 0.00050 -0.00021 0.00029 2.92517 R62 2.86281 -0.00012 0.00030 0.00000 0.00030 2.86311 R63 2.06906 -0.00024 0.00014 -0.00005 0.00009 2.06915 R64 2.89042 0.00021 -0.00001 -0.00021 -0.00021 2.89021 R65 2.71479 0.00072 0.00026 0.00010 0.00037 2.71515 R66 2.06556 -0.00018 0.00007 -0.00007 -0.00000 2.06556 R67 1.83841 0.00009 0.00006 -0.00003 0.00003 1.83844 R68 1.82955 -0.00002 0.00010 -0.00001 0.00009 1.82964 R69 1.83020 0.00024 0.00010 0.00002 0.00012 1.83032 R70 2.64525 -0.00032 -0.00020 0.00004 -0.00017 2.64508 R71 2.67709 -0.00115 0.00007 -0.00011 -0.00004 2.67704 R72 2.08098 0.00022 -0.00004 0.00000 -0.00003 2.08095 R73 2.07716 -0.00010 -0.00012 0.00004 -0.00007 2.07708 R74 2.89546 0.00058 0.00016 -0.00017 -0.00001 2.89545 R75 2.67608 -0.00239 0.00012 0.00003 0.00015 2.67623 R76 2.07872 -0.00058 -0.00002 0.00007 0.00005 2.07877 R77 1.83564 -0.00009 0.00010 0.00004 0.00014 1.83578 R78 2.67194 -0.00100 0.00002 -0.00012 -0.00010 2.67183 R79 2.08803 0.00026 -0.00010 0.00008 -0.00002 2.08801 R80 2.71375 -0.00159 -0.00022 0.00013 -0.00009 2.71366 R81 2.07748 0.00019 -0.00007 -0.00001 -0.00007 2.07741 R82 2.07183 0.00010 -0.00002 0.00002 -0.00000 2.07183 R83 1.83817 -0.00065 0.00005 -0.00002 0.00004 1.83821 R84 2.68765 0.00046 0.00045 -0.00006 0.00038 2.68803 R85 2.07408 -0.00026 -0.00002 0.00003 0.00000 2.07408 R86 1.85350 -0.00059 -0.00006 0.00001 -0.00005 1.85345 R87 1.83368 0.00174 -0.00003 -0.00004 -0.00007 1.83361 R88 1.84859 0.00014 0.00013 0.00007 0.00020 1.84879 R89 1.83100 -0.00010 0.00007 -0.00005 0.00003 1.83103 R90 1.83443 -0.00022 0.00004 -0.00002 0.00002 1.83445 A1 1.81898 0.00143 0.00052 -0.00006 0.00046 1.81943 A2 1.98070 0.00023 0.00115 0.00019 0.00134 1.98204 A3 1.92756 -0.00024 -0.00029 -0.00016 -0.00045 1.92711 A4 1.93999 -0.00134 -0.00064 0.00010 -0.00054 1.93945 A5 1.91155 0.00031 -0.00005 -0.00027 -0.00032 1.91123 A6 1.88442 -0.00034 -0.00067 0.00017 -0.00051 1.88392 A7 2.00253 -0.00073 -0.00031 -0.00002 -0.00034 2.00219 A8 1.98512 -0.00060 -0.00037 -0.00002 -0.00039 1.98473 A9 1.88962 0.00013 0.00041 -0.00013 0.00029 1.88991 A10 1.76378 -0.00050 0.00019 -0.00004 0.00016 1.76394 A11 1.90211 0.00041 -0.00029 0.00024 -0.00005 1.90206 A12 1.91685 0.00137 0.00036 -0.00001 0.00035 1.91720 A13 2.06735 -0.00310 0.00034 -0.00014 0.00020 2.06754 A14 1.98809 -0.00023 -0.00051 0.00039 -0.00013 1.98797 A15 1.89139 -0.00038 -0.00055 -0.00051 -0.00105 1.89034 A16 1.86931 0.00043 -0.00008 0.00047 0.00039 1.86970 A17 1.90433 -0.00011 0.00198 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-0.00036 -0.00030 0.00049 0.00019 -2.92735 D127 -2.78768 0.00051 -0.00002 0.00066 0.00063 -2.78704 D128 1.37224 0.00065 0.00001 0.00035 0.00035 1.37259 D129 -0.69624 0.00001 -0.00031 0.00050 0.00019 -0.69605 D130 -0.73883 0.00056 -0.00021 0.00050 0.00028 -0.73854 D131 -2.86210 0.00070 -0.00018 0.00018 0.00000 -2.86210 D132 1.35261 0.00006 -0.00050 0.00033 -0.00016 1.35245 D133 1.15545 0.00028 0.00072 -0.00021 0.00051 1.15597 D134 -3.03599 0.00008 0.00104 -0.00022 0.00082 -3.03517 D135 -0.96507 0.00016 0.00117 -0.00031 0.00087 -0.96420 D136 -3.02593 0.00017 0.00022 0.00013 0.00035 -3.02558 D137 -0.93419 -0.00004 0.00054 0.00012 0.00066 -0.93353 D138 1.13673 0.00005 0.00067 0.00003 0.00070 1.13743 D139 -0.89666 0.00011 0.00041 -0.00004 0.00038 -0.89629 D140 1.19508 -0.00009 0.00074 -0.00005 0.00069 1.19577 D141 -3.01719 -0.00001 0.00087 -0.00013 0.00073 -3.01646 D142 2.99937 -0.00005 -0.00166 -0.00036 -0.00202 2.99735 D143 0.87468 0.00004 -0.00095 -0.00075 -0.00170 0.87298 D144 -1.22653 0.00003 -0.00124 -0.00052 -0.00176 -1.22829 D145 -3.04485 -0.00037 0.00042 -0.00062 -0.00020 -3.04505 D146 1.13998 -0.00008 0.00053 -0.00049 0.00003 1.14002 D147 -0.95964 -0.00031 0.00058 -0.00064 -0.00006 -0.95969 D148 -0.94651 0.00001 0.00059 -0.00033 0.00026 -0.94626 D149 -3.04487 0.00030 0.00070 -0.00021 0.00050 -3.04437 D150 1.13870 0.00007 0.00076 -0.00035 0.00041 1.13911 D151 1.17976 -0.00021 0.00051 -0.00042 0.00009 1.17984 D152 -0.91859 0.00008 0.00062 -0.00029 0.00032 -0.91827 D153 -3.01821 -0.00015 0.00067 -0.00044 0.00023 -3.01798 D154 2.97111 -0.00055 -0.00168 -0.00019 -0.00187 2.96925 D155 -1.11821 -0.00079 -0.00224 0.00040 -0.00184 -1.12005 D156 0.89554 -0.00062 -0.00175 -0.00034 -0.00209 0.89344 D157 0.91482 0.00037 -0.00182 -0.00030 -0.00212 0.91270 D158 3.10868 0.00013 -0.00238 0.00030 -0.00209 3.10659 D159 -1.16075 0.00029 -0.00190 -0.00044 -0.00234 -1.16310 D160 -1.19176 0.00010 -0.00142 -0.00020 -0.00161 -1.19337 D161 1.00210 -0.00013 -0.00198 0.00040 -0.00158 1.00052 D162 3.01585 0.00003 -0.00149 -0.00034 -0.00183 3.01401 D163 0.98603 -0.00021 -0.00067 -0.00103 -0.00170 0.98433 D164 3.08392 -0.00045 -0.00119 -0.00108 -0.00228 3.08163 D165 -1.12354 -0.00035 -0.00073 -0.00080 -0.00153 -1.12508 D166 -1.05688 -0.00027 0.00027 -0.00057 -0.00030 -1.05718 D167 3.03180 -0.00092 0.00076 -0.00057 0.00019 3.03199 D168 1.02482 -0.00017 0.00062 -0.00072 -0.00010 1.02472 D169 3.10121 -0.00010 0.00022 -0.00051 -0.00029 3.10091 D170 0.90671 -0.00075 0.00071 -0.00052 0.00019 0.90690 D171 -1.10028 -0.00001 0.00057 -0.00067 -0.00009 -1.10037 D172 0.96545 0.00005 0.00013 -0.00043 -0.00030 0.96515 D173 -1.22905 -0.00060 0.00062 -0.00044 0.00019 -1.22886 D174 3.04715 0.00015 0.00048 -0.00058 -0.00010 3.04705 D175 -2.77765 -0.00025 -0.00316 -0.00064 -0.00379 -2.78144 D176 -0.67441 0.00011 -0.00289 -0.00073 -0.00362 -0.67803 D177 1.44399 -0.00000 -0.00311 -0.00077 -0.00388 1.44010 D178 -1.54905 -0.00015 0.00556 0.00313 0.00869 -1.54036 D179 2.68348 0.00017 0.00550 0.00337 0.00887 2.69235 D180 0.61881 0.00005 0.00548 0.00338 0.00886 0.62767 D181 -2.77206 0.00120 0.00311 0.00314 0.00624 -2.76582 D182 -0.66791 0.00045 0.00331 0.00326 0.00658 -0.66133 D183 1.42600 0.00121 0.00291 0.00317 0.00608 1.43208 D184 1.00987 -0.00022 0.00054 0.00064 0.00118 1.01105 D185 -3.10107 0.00025 0.00036 0.00038 0.00074 -3.10033 D186 -1.06242 -0.00015 0.00038 0.00053 0.00091 -1.06151 D187 0.92644 0.00030 -0.00081 -0.00066 -0.00146 0.92498 D188 3.04067 0.00009 -0.00092 -0.00064 -0.00157 3.03911 D189 -1.21455 0.00004 -0.00057 -0.00068 -0.00125 -1.21580 D190 -1.20070 -0.00003 -0.00084 -0.00030 -0.00114 -1.20184 D191 0.91354 -0.00023 -0.00096 -0.00029 -0.00124 0.91229 D192 2.94150 -0.00028 -0.00061 -0.00032 -0.00093 2.94057 D193 3.02785 0.00037 -0.00087 -0.00042 -0.00128 3.02656 D194 -1.14111 0.00017 -0.00099 -0.00040 -0.00139 -1.14250 D195 0.88686 0.00012 -0.00064 -0.00044 -0.00107 0.88579 D196 -0.87711 -0.00027 0.00197 0.00084 0.00281 -0.87430 D197 -3.06701 0.00056 0.00191 0.00100 0.00291 -3.06409 D198 1.15709 0.00055 0.00182 0.00087 0.00269 1.15978 D199 -3.07439 -0.00096 0.00213 0.00019 0.00233 -3.07206 D200 1.01890 -0.00013 0.00207 0.00036 0.00243 1.02133 D201 -1.04019 -0.00014 0.00198 0.00023 0.00221 -1.03798 D202 1.19365 -0.00045 0.00217 0.00093 0.00311 1.19675 D203 -0.99625 0.00038 0.00211 0.00110 0.00321 -0.99304 D204 -3.05534 0.00037 0.00202 0.00097 0.00299 -3.05235 D205 -1.37569 -0.00011 0.01383 0.00577 0.01960 -1.35609 D206 0.80952 0.00010 0.01400 0.00642 0.02042 0.82994 D207 2.86171 -0.00018 0.01360 0.00613 0.01973 2.88144 D208 -0.94189 -0.00011 0.00075 -0.00005 0.00069 -0.94121 D209 -3.13462 -0.00085 0.00017 0.00020 0.00037 -3.13425 D210 1.09505 -0.00030 0.00065 -0.00016 0.00049 1.09554 D211 -3.00294 0.00027 0.00083 -0.00013 0.00069 -3.00225 D212 1.08752 -0.00047 0.00025 0.00012 0.00037 1.08789 D213 -0.96599 0.00008 0.00074 -0.00024 0.00049 -0.96550 D214 1.17778 0.00019 0.00110 -0.00032 0.00078 1.17856 D215 -1.01495 -0.00055 0.00053 -0.00007 0.00046 -1.01449 D216 -3.06846 0.00000 0.00101 -0.00043 0.00058 -3.06788 D217 1.25408 -0.00049 0.00003 0.00144 0.00147 1.25554 D218 -0.86059 -0.00010 -0.00012 0.00141 0.00129 -0.85931 D219 -2.93437 -0.00007 0.00014 0.00138 0.00152 -2.93285 D220 -2.92808 -0.00027 -0.00012 0.00156 0.00144 -2.92664 D221 1.24043 0.00011 -0.00027 0.00153 0.00127 1.24170 D222 -0.83334 0.00014 -0.00001 0.00150 0.00149 -0.83185 D223 -0.82902 -0.00048 -0.00058 0.00149 0.00091 -0.82811 D224 -2.94369 -0.00009 -0.00073 0.00146 0.00073 -2.94296 D225 1.26572 -0.00006 -0.00047 0.00143 0.00096 1.26668 D226 1.01278 -0.00019 -0.00057 0.00089 0.00033 1.01311 D227 -3.08840 -0.00050 -0.00028 0.00063 0.00035 -3.08806 D228 -1.01965 -0.00009 -0.00049 0.00098 0.00049 -1.01916 D229 -3.09863 -0.00026 -0.00146 0.00108 -0.00038 -3.09901 D230 -0.91663 -0.00057 -0.00117 0.00081 -0.00036 -0.91699 D231 1.15212 -0.00016 -0.00139 0.00117 -0.00022 1.15190 D232 -1.06122 -0.00014 -0.00083 0.00106 0.00023 -1.06099 D233 1.12078 -0.00045 -0.00054 0.00080 0.00025 1.12103 D234 -3.09365 -0.00004 -0.00076 0.00115 0.00039 -3.09326 D235 1.39896 0.00021 0.00428 0.00104 0.00532 1.40428 D236 -0.75934 0.00060 0.00478 0.00104 0.00581 -0.75353 D237 -2.83954 -0.00005 0.00426 0.00111 0.00536 -2.83418 D238 -0.99410 0.00041 -0.00009 -0.00027 -0.00036 -0.99446 D239 1.10467 -0.00020 -0.00001 -0.00030 -0.00031 1.10435 D240 -3.08229 0.00010 -0.00006 -0.00056 -0.00062 -3.08291 D241 3.06111 -0.00046 0.00108 0.00016 0.00124 3.06235 D242 0.98765 0.00029 0.00111 0.00018 0.00129 0.98894 D243 -1.11460 -0.00016 0.00097 0.00017 0.00114 -1.11345 D244 0.89995 -0.00012 -0.00118 -0.00062 -0.00180 0.89815 D245 -1.27121 0.00026 -0.00094 -0.00079 -0.00173 -1.27295 D246 2.93541 0.00000 -0.00096 -0.00050 -0.00145 2.93396 D247 3.09514 0.00055 -0.00117 -0.00090 -0.00207 3.09308 D248 0.92397 0.00093 -0.00093 -0.00107 -0.00200 0.92198 D249 -1.15259 0.00067 -0.00095 -0.00078 -0.00172 -1.15431 D250 -1.15731 -0.00034 -0.00104 -0.00068 -0.00173 -1.15904 D251 2.95471 0.00004 -0.00080 -0.00086 -0.00166 2.95305 D252 0.87814 -0.00022 -0.00082 -0.00056 -0.00138 0.87676 D253 1.50051 -0.00133 0.00222 0.00298 0.00520 1.50570 D254 -0.68019 -0.00095 0.00177 0.00310 0.00486 -0.67533 D255 -2.70610 -0.00100 0.00199 0.00302 0.00501 -2.70109 D256 1.82991 -0.00040 0.00105 0.00036 0.00142 1.83132 D257 -0.31537 -0.00051 0.00052 0.00071 0.00123 -0.31413 D258 -2.39388 -0.00089 0.00066 0.00056 0.00122 -2.39266 D259 -3.00872 0.00024 0.00667 0.00364 0.01031 -2.99841 D260 -0.90835 -0.00038 0.00652 0.00375 0.01028 -0.89808 D261 1.19898 0.00024 0.00639 0.00364 0.01003 1.20901 D262 1.05698 0.00026 0.00021 -0.00000 0.00022 1.05720 D263 -3.06397 0.00022 0.00017 0.00013 0.00029 -3.06368 D264 -0.98749 0.00032 0.00010 0.00015 0.00025 -0.98724 Item Value Threshold Converged? Maximum Force 0.003844 0.002500 NO RMS Force 0.000697 0.001667 YES Maximum Displacement 0.050376 0.010000 NO RMS Displacement 0.005497 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081560 0.714115 -1.613147 2 6 0 0.715632 -0.608694 -1.479415 3 8 0 -0.870425 0.773573 -0.415943 4 6 0 0.810109 1.957113 -1.750748 5 8 0 1.967029 -0.633128 -2.194277 6 6 0 0.003873 -1.822410 -2.090245 7 6 0 -1.903357 1.706348 -0.346914 8 6 0 2.071780 1.725385 -2.582457 9 8 0 0.035723 3.002168 -2.349986 10 6 0 2.807813 0.484093 -2.090641 11 8 0 -1.294179 -2.068401 -1.573445 12 8 0 -2.935942 1.029926 0.369699 13 6 0 -1.492008 3.022321 0.381932 14 8 0 2.885393 2.896222 -2.556967 15 8 0 3.220127 0.779558 -0.760464 16 6 0 -1.489142 -3.249987 -0.851159 17 6 0 -4.173757 1.731705 0.514305 18 6 0 -2.646968 3.540747 1.235713 19 8 0 -0.339561 2.804295 1.188556 20 6 0 4.016583 -0.205222 -0.083058 21 8 0 -1.228957 -3.131844 0.537667 22 6 0 -2.946729 -3.687067 -1.064410 23 6 0 -3.978338 3.260408 0.551498 24 6 0 -5.198553 1.280245 -0.522850 25 8 0 -2.444803 4.928671 1.454517 26 6 0 3.762021 -0.014519 1.424606 27 6 0 5.505194 -0.013246 -0.410214 28 6 0 -2.066369 -2.205494 1.260348 29 6 0 -3.857529 -2.645756 -0.419154 30 8 0 -3.218945 -3.837328 -2.441807 31 8 0 -4.993613 3.897280 1.333670 32 8 0 -5.636904 -0.022518 -0.154114 33 8 0 4.625922 -0.882764 2.182744 34 6 0 2.335147 -0.318328 1.857508 35 6 0 6.384418 -0.896541 0.492396 36 8 0 5.783499 -0.227907 -1.791164 37 6 0 -3.561098 -2.564696 1.079085 38 6 0 -1.674500 -2.304750 2.720516 39 8 0 -5.237656 -2.920442 -0.709305 40 6 0 5.999024 -0.720520 1.964858 41 8 0 1.966910 -1.610305 1.408018 42 8 0 7.766011 -0.666511 0.282858 43 8 0 -4.411578 -1.669488 1.767796 44 8 0 -0.386757 -1.700284 2.916631 45 8 0 6.482203 0.561892 2.346051 46 1 0 -0.746151 0.674921 -2.489595 47 1 0 0.908558 -0.786718 -0.419579 48 1 0 1.115415 2.248790 -0.739526 49 1 0 0.649332 -2.696052 -1.940971 50 1 0 -0.095818 -1.656889 -3.170768 51 1 0 -2.252878 1.965718 -1.359852 52 1 0 1.798072 1.566849 -3.630510 53 1 0 0.667834 3.724283 -2.510599 54 1 0 3.679568 0.250052 -2.705208 55 1 0 -1.274507 3.767866 -0.392749 56 1 0 3.371176 2.855818 -1.714213 57 1 0 -0.798094 -4.029990 -1.193178 58 1 0 -4.552559 1.442850 1.500931 59 1 0 -2.634613 2.990855 2.190074 60 1 0 -0.162452 3.655756 1.622024 61 1 0 3.682491 -1.207592 -0.372818 62 1 0 -3.074673 -4.648888 -0.536142 63 1 0 -3.962705 3.694148 -0.460934 64 1 0 -4.744687 1.286418 -1.523725 65 1 0 -6.051195 1.980368 -0.531363 66 1 0 -3.258705 5.246507 1.881837 67 1 0 3.979843 1.032446 1.680503 68 1 0 5.761562 1.036191 -0.227821 69 1 0 -1.895794 -1.184415 0.903677 70 1 0 -3.657458 -1.674975 -0.879920 71 1 0 -4.187191 -3.778905 -2.516288 72 1 0 -5.750029 4.097023 0.763271 73 1 0 -6.012415 -0.497169 -0.910299 74 1 0 2.301126 -0.251898 2.956168 75 1 0 1.671052 0.460510 1.456872 76 1 0 6.193700 -1.951161 0.244425 77 1 0 5.801263 -1.186278 -1.949055 78 1 0 -3.721181 -3.567082 1.515502 79 1 0 -1.652318 -3.363209 3.016605 80 1 0 -2.430544 -1.778817 3.315336 81 1 0 -5.532017 -3.615691 -0.095954 82 1 0 6.476079 -1.498663 2.574399 83 1 0 1.073699 -1.794481 1.768890 84 1 0 8.017073 0.077804 0.852470 85 1 0 -4.825211 -1.072274 1.112520 86 1 0 -0.104368 -1.891980 3.823466 87 1 0 6.311622 0.665118 3.296106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1013165 0.0473268 0.0410912 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.4501174102 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33444164 A.U. after 10 cycles Convg = 0.1711D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003879656 RMS 0.000709089 Step number 84 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 6.81D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -144.43094 0.00109 0.00223 0.00225 0.00272 Eigenvalues --- 0.00323 0.00348 0.00417 0.00476 0.00526 Eigenvalues --- 0.00549 0.00598 0.00667 0.00733 0.00753 Eigenvalues --- 0.00850 0.00981 0.01033 0.01086 0.01160 Eigenvalues --- 0.01186 0.01234 0.01314 0.01328 0.01366 Eigenvalues --- 0.01393 0.01448 0.01502 0.01547 0.01799 Eigenvalues --- 0.01912 0.02332 0.02532 0.02661 0.02756 Eigenvalues --- 0.02960 0.03034 0.03088 0.03185 0.03328 Eigenvalues --- 0.03443 0.03653 0.04070 0.04247 0.04282 Eigenvalues --- 0.04370 0.04491 0.04530 0.04547 0.04622 Eigenvalues --- 0.04654 0.04702 0.04776 0.04848 0.04862 Eigenvalues --- 0.04929 0.04948 0.05041 0.05077 0.05128 Eigenvalues --- 0.05217 0.05261 0.05283 0.05295 0.05461 Eigenvalues --- 0.05552 0.05642 0.05660 0.05775 0.05843 Eigenvalues --- 0.05905 0.05984 0.06005 0.06069 0.06124 Eigenvalues --- 0.06223 0.06304 0.06377 0.06481 0.06511 Eigenvalues --- 0.06581 0.06692 0.06753 0.06884 0.06928 Eigenvalues --- 0.06964 0.07048 0.07130 0.07170 0.07295 Eigenvalues --- 0.07327 0.07409 0.07559 0.07701 0.08062 Eigenvalues --- 0.08153 0.08363 0.08650 0.08982 0.09083 Eigenvalues --- 0.09321 0.09746 0.10153 0.10502 0.10877 Eigenvalues --- 0.10922 0.11143 0.11248 0.11400 0.11669 Eigenvalues --- 0.11757 0.12125 0.12637 0.13238 0.13701 Eigenvalues --- 0.13848 0.13915 0.14053 0.14807 0.14944 Eigenvalues --- 0.15627 0.15861 0.15944 0.16002 0.16025 Eigenvalues --- 0.16036 0.16089 0.16119 0.16214 0.16325 Eigenvalues --- 0.16404 0.16552 0.16621 0.16915 0.17014 Eigenvalues --- 0.17154 0.17387 0.17582 0.17993 0.18106 Eigenvalues --- 0.18547 0.18688 0.18974 0.19087 0.19468 Eigenvalues --- 0.19886 0.19901 0.20108 0.20377 0.20710 Eigenvalues --- 0.21046 0.21499 0.21890 0.22374 0.22544 Eigenvalues --- 0.23768 0.23896 0.24563 0.25526 0.25634 Eigenvalues --- 0.26078 0.26183 0.26642 0.26776 0.26952 Eigenvalues --- 0.27019 0.27127 0.27166 0.27416 0.27698 Eigenvalues --- 0.27798 0.27935 0.28284 0.28520 0.29140 Eigenvalues --- 0.29322 0.30022 0.31629 0.32349 0.33876 Eigenvalues --- 0.34038 0.34188 0.34217 0.34261 0.34271 Eigenvalues --- 0.34295 0.34318 0.34328 0.34343 0.34373 Eigenvalues --- 0.34395 0.34418 0.34430 0.34479 0.34502 Eigenvalues --- 0.34541 0.34547 0.34580 0.34603 0.34625 Eigenvalues --- 0.34639 0.34687 0.34762 0.34802 0.34903 Eigenvalues --- 0.34917 0.35313 0.36220 0.36676 0.37693 Eigenvalues --- 0.37698 0.37999 0.38080 0.38545 0.38853 Eigenvalues --- 0.39066 0.39173 0.39742 0.40040 0.40706 Eigenvalues --- 0.40994 0.41205 0.41284 0.41427 0.41698 Eigenvalues --- 0.41796 0.42099 0.42196 0.42395 0.42633 Eigenvalues --- 0.43150 0.43344 0.44184 0.46797 0.49046 Eigenvalues --- 0.50266 0.51038 0.51094 0.51173 0.51244 Eigenvalues --- 0.51267 0.51376 0.51392 0.51425 0.51476 Eigenvalues --- 0.51606 0.51809 0.52140 0.53699 0.55483 Eigenvalues --- 0.69347 0.86599 2.54521 6.61097 12.97504 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 144.430942 Eigenvector: 1 R1 -0.03211 R2 0.03383 R3 -0.01218 R4 -0.01718 R5 0.00080 R6 -0.03353 R7 -0.01359 R8 0.01401 R9 0.02680 R10 0.01338 R11 -0.01859 R12 -0.06290 R13 0.02101 R14 -0.00625 R15 -0.00373 R16 -0.03414 R17 -0.00726 R18 0.01500 R19 0.06854 R20 0.02779 R21 -0.00947 R22 -0.00650 R23 -0.03451 R24 0.02052 R25 -0.09887 R26 -0.03535 R27 -0.04082 R28 0.00913 R29 -0.01267 R30 0.00300 R31 -0.02505 R32 0.08072 R33 -0.01224 R34 0.01054 R35 0.01873 R36 0.01957 R37 -0.01750 R38 -0.03997 R39 -0.00522 R40 0.01157 R41 0.00471 R42 -0.04045 R43 -0.07370 R44 -0.00766 R45 0.04419 R46 -0.03365 R47 -0.00407 R48 0.00662 R49 0.00598 R50 0.01271 R51 -0.01512 R52 -0.00417 R53 0.02497 R54 0.00079 R55 0.01910 R56 0.01138 R57 -0.00216 R58 -0.01448 R59 0.02277 R60 -0.00722 R61 -0.02381 R62 0.02538 R63 0.01685 R64 -0.02833 R65 -0.04396 R66 0.01191 R67 -0.00492 R68 0.00315 R69 -0.01572 R70 0.01868 R71 0.05902 R72 -0.01179 R73 0.00528 R74 -0.03188 R75 0.15107 R76 0.03682 R77 0.00772 R78 0.06248 R79 -0.01722 R80 0.07663 R81 -0.01297 R82 -0.00653 R83 0.04075 R84 -0.02376 R85 0.01607 R86 0.02761 R87 -0.11041 R88 -0.00416 R89 0.00718 R90 0.01386 A1 -0.10998 A2 -0.00063 A3 0.01198 A4 0.08960 A5 -0.01198 A6 0.01844 A7 0.03874 A8 0.01805 A9 -0.01996 A10 0.03340 A11 -0.00661 A12 -0.06591 A13 0.23687 A14 0.00331 A15 0.01772 A16 -0.01966 A17 0.01775 A18 -0.02130 A19 0.00140 A20 -0.04417 A21 -0.08145 A22 -0.03591 A23 0.09855 A24 0.04027 A25 -0.01013 A26 -0.00584 A27 -0.07742 A28 0.02605 A29 0.02302 A30 0.01668 A31 -0.01077 A32 0.01926 A33 -0.02194 A34 -0.00008 A35 0.02660 A36 0.02463 A37 -0.00913 A38 -0.01915 A39 0.00888 A40 0.04093 A41 -0.16818 A42 0.00733 A43 0.13403 A44 -0.01502 A45 -0.00430 A46 0.12766 A47 0.01450 A48 -0.00434 A49 0.01329 A50 -0.00484 A51 -0.04094 A52 0.03163 A53 0.00684 A54 0.02455 A55 -0.23381 A56 -0.03639 A57 0.00156 A58 0.03529 A59 -0.00897 A60 0.01134 A61 -0.00274 A62 -0.01777 A63 0.14011 A64 -0.05266 A65 -0.14087 A66 0.05283 A67 0.02262 A68 0.00926 A69 0.00393 A70 -0.01093 A71 -0.00400 A72 -0.00506 A73 0.00661 A74 0.00355 A75 0.07157 A76 -0.07056 A77 -0.00384 A78 0.03164 A79 -0.04704 A80 0.01973 A81 0.00032 A82 -0.01675 A83 0.01289 A84 0.00049 A85 -0.00512 A86 -0.00041 A87 0.00848 A88 0.02159 A89 0.01501 A90 -0.02057 A91 -0.02907 A92 0.00703 A93 0.00581 A94 0.14116 A95 -0.00735 A96 -0.06166 A97 -0.06034 A98 -0.01673 A99 0.00306 A100 -0.01871 A101 -0.01661 A102 -0.08863 A103 0.03241 A104 0.06496 A105 -0.00807 A106 0.01776 A107 -0.00274 A108 -0.05347 A109 0.01390 A110 0.04383 A111 -0.01077 A112 0.01021 A113 -0.02748 A114 0.06415 A115 -0.01703 A116 -0.04022 A117 0.01884 A118 0.00192 A119 0.04664 A120 0.01384 A121 -0.01182 A122 -0.06766 A123 -0.01767 A124 0.03634 A125 0.00568 A126 -0.01262 A127 -0.15574 A128 -0.01409 A129 -0.02112 A130 0.04651 A131 -0.01162 A132 -0.00046 A133 -0.00682 A134 -0.00418 A135 0.02731 A136 -0.09126 A137 0.00460 A138 0.07716 A139 -0.05903 A140 0.04136 A141 0.01757 A142 0.01242 A143 0.04353 A144 -0.00243 A145 -0.06612 A146 0.00502 A147 0.00890 A148 0.09969 A149 -0.00213 A150 -0.01364 A151 -0.02333 A152 -0.06383 A153 0.00359 A154 -0.07460 A155 -0.03377 A156 0.01315 A157 0.01521 A158 0.04285 A159 -0.01150 A160 -0.02891 A161 0.00212 A162 0.23760 A163 -0.03047 A164 -0.05201 A165 -0.04707 D1 -0.05735 D2 -0.14155 D3 -0.05462 D4 -0.02069 D5 -0.10489 D6 -0.01797 D7 0.01162 D8 -0.07257 D9 0.01435 D10 0.02017 D11 0.04008 D12 -0.03074 D13 -0.01124 D14 0.02651 D15 0.02686 D16 -0.09010 D17 -0.05234 D18 -0.05199 D19 -0.03953 D20 -0.00178 D21 -0.00143 D22 0.01475 D23 0.07977 D24 0.01902 D25 0.06482 D26 0.09561 D27 0.07018 D28 -0.01349 D29 0.01730 D30 -0.00814 D31 0.00295 D32 0.03374 D33 0.00830 D34 -0.09235 D35 -0.10771 D36 -0.04800 D37 0.05099 D38 0.03492 D39 0.04280 D40 0.01302 D41 -0.00305 D42 0.00483 D43 0.01363 D44 -0.00244 D45 0.00544 D46 -0.02058 D47 0.00645 D48 -0.00795 D49 0.00288 D50 0.09331 D51 -0.00547 D52 0.18986 D53 0.11450 D54 0.12378 D55 -0.01972 D56 -0.01288 D57 -0.04059 D58 0.08656 D59 0.04091 D60 0.05385 D61 0.01670 D62 -0.02895 D63 -0.01601 D64 0.02602 D65 -0.01963 D66 -0.00668 D67 -0.01328 D68 0.08396 D69 0.01281 D70 -0.01207 D71 0.08517 D72 0.01402 D73 -0.02713 D74 0.07011 D75 -0.00104 D76 0.00344 D77 0.01452 D78 0.02409 D79 -0.04575 D80 -0.00245 D81 0.05685 D82 0.01910 D83 -0.01479 D84 0.00375 D85 -0.00512 D86 -0.09460 D87 -0.02848 D88 0.00169 D89 -0.00171 D90 -0.00565 D91 0.01545 D92 0.01205 D93 0.00811 D94 0.01196 D95 0.00856 D96 0.00462 D97 0.00800 D98 -0.01616 D99 0.00155 D100 0.09671 D101 0.05474 D102 0.07876 D103 -0.04320 D104 -0.01402 D105 -0.01263 D106 0.03334 D107 0.02419 D108 0.04210 D109 -0.01613 D110 -0.02527 D111 -0.00736 D112 -0.00914 D113 -0.01828 D114 -0.00037 D115 0.02157 D116 0.03537 D117 0.03182 D118 -0.03721 D119 -0.02341 D120 -0.02696 D121 -0.01957 D122 -0.00578 D123 -0.00933 D124 -0.00764 D125 -0.01723 D126 0.02080 D127 -0.03025 D128 -0.03985 D129 -0.00181 D130 -0.03203 D131 -0.04163 D132 -0.00359 D133 -0.01831 D134 -0.00485 D135 -0.01054 D136 -0.00965 D137 0.00380 D138 -0.00189 D139 -0.00735 D140 0.00611 D141 0.00042 D142 0.00507 D143 -0.00663 D144 -0.00205 D145 0.02124 D146 0.00991 D147 0.02130 D148 -0.00251 D149 -0.01384 D150 -0.00245 D151 0.01126 D152 -0.00008 D153 0.01131 D154 0.03445 D155 0.04948 D156 0.04061 D157 -0.02975 D158 -0.01473 D159 -0.02360 D160 -0.00464 D161 0.01039 D162 0.00152 D163 -0.00066 D164 -0.02575 D165 0.00493 D166 0.00229 D167 0.04557 D168 0.00109 D169 0.00068 D170 0.04397 D171 -0.00052 D172 -0.00637 D173 0.03691 D174 -0.00757 D175 0.01240 D176 -0.00342 D177 -0.00153 D178 0.01047 D179 -0.00634 D180 -0.00124 D181 -0.07490 D182 -0.02892 D183 -0.07563 D184 0.02741 D185 -0.04979 D186 0.00270 D187 -0.03185 D188 -0.01653 D189 -0.00265 D190 -0.00082 D191 0.01451 D192 0.02838 D193 -0.03487 D194 -0.01954 D195 -0.00567 D196 0.02140 D197 -0.03239 D198 -0.03184 D199 0.06064 D200 0.00685 D201 0.00741 D202 0.03012 D203 -0.02368 D204 -0.02312 D205 0.01237 D206 0.00144 D207 0.01705 D208 0.01603 D209 0.06148 D210 0.02716 D211 -0.02105 D212 0.02439 D213 -0.00993 D214 -0.01038 D215 0.03507 D216 0.00074 D217 0.04275 D218 0.01083 D219 0.01561 D220 0.02561 D221 -0.00630 D222 -0.00153 D223 0.02492 D224 -0.00700 D225 -0.00222 D226 0.00962 D227 0.02884 D228 0.00324 D229 0.01430 D230 0.03352 D231 0.00791 D232 0.00682 D233 0.02605 D234 0.00044 D235 -0.01237 D236 -0.03411 D237 0.00122 D238 -0.03051 D239 0.01030 D240 -0.00781 D241 0.03659 D242 -0.00726 D243 0.00311 D244 0.00805 D245 -0.01705 D246 -0.00126 D247 -0.03291 D248 -0.05801 D249 -0.04222 D250 0.02245 D251 -0.00265 D252 0.01314 D253 0.08418 D254 0.05838 D255 0.06367 D256 0.02786 D257 0.02806 D258 0.05508 D259 -0.01161 D260 0.03502 D261 -0.01718 D262 -0.01227 D263 -0.01597 D264 -0.02029 DIIS coeff's: 1.80176 -0.72921 0.49385 -0.73341 -0.49624 DIIS coeff's: 0.76128 -0.07596 -0.20775 0.15760 -0.00735 DIIS coeff's: 0.02297 0.01579 0.01291 -0.03666 -0.00491 DIIS coeff's: 0.02531 Cosine: 0.802 > 0.000 Length: 1.339 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00988155 RMS(Int)= 0.00003293 Iteration 2 RMS(Cart)= 0.00005748 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92952 0.00041 -0.00015 0.00016 0.00001 2.92953 R2 2.71170 -0.00051 0.00039 0.00001 0.00039 2.71209 R3 2.90247 0.00007 0.00083 -0.00041 0.00042 2.90290 R4 2.07988 0.00026 -0.00015 0.00002 -0.00013 2.07975 R5 2.72384 0.00043 0.00021 -0.00005 0.00017 2.72401 R6 2.89863 0.00061 0.00001 0.00006 0.00007 2.89870 R7 2.06332 0.00024 -0.00014 0.00001 -0.00012 2.06320 R8 2.63329 -0.00024 -0.00008 0.00024 0.00015 2.63345 R9 2.88903 -0.00049 -0.00034 -0.00002 -0.00036 2.88867 R10 2.70627 -0.00036 0.00052 -0.00003 0.00050 2.70677 R11 2.07083 0.00034 -0.00018 -0.00001 -0.00019 2.07064 R12 2.64956 0.00113 -0.00038 0.00002 -0.00036 2.64920 R13 2.68084 0.00007 0.00027 0.00013 0.00040 2.68124 R14 2.07195 0.00009 -0.00002 -0.00006 -0.00008 2.07187 R15 2.07428 0.00007 -0.00003 0.00004 0.00001 2.07429 R16 2.69729 0.00059 0.00056 -0.00021 0.00035 2.69764 R17 2.94713 0.00011 0.00035 -0.00026 0.00010 2.94723 R18 2.08340 -0.00023 -0.00013 0.00006 -0.00008 2.08333 R19 2.88109 -0.00102 0.00053 -0.00015 0.00038 2.88147 R20 2.69475 -0.00047 -0.00057 0.00001 -0.00055 2.69419 R21 2.06877 0.00014 0.00009 -0.00003 0.00006 2.06882 R22 1.83878 0.00025 -0.00057 0.00008 -0.00049 1.83829 R23 2.69024 0.00035 -0.00024 0.00021 -0.00003 2.69021 R24 2.06355 -0.00034 0.00010 -0.00003 0.00007 2.06362 R25 2.64282 0.00171 0.00043 -0.00018 0.00025 2.64307 R26 2.70277 0.00053 -0.00015 0.00008 -0.00007 2.70270 R27 2.88556 0.00069 -0.00029 0.00003 -0.00026 2.88530 R28 2.69000 -0.00016 0.00000 0.00007 0.00007 2.69006 R29 2.07291 0.00020 -0.00009 0.00006 -0.00003 2.07288 R30 1.83979 -0.00003 -0.00004 0.00006 0.00002 1.83981 R31 2.71425 0.00036 -0.00006 0.00012 0.00006 2.71431 R32 2.67948 -0.00094 -0.00012 0.00014 0.00002 2.67949 R33 2.90371 0.00031 -0.00022 0.00018 -0.00005 2.90367 R34 2.07262 -0.00017 0.00002 0.00001 0.00003 2.07264 R35 2.91318 -0.00028 0.00042 -0.00007 0.00035 2.91353 R36 2.88436 -0.00031 0.00006 0.00010 0.00016 2.88452 R37 2.07040 0.00029 -0.00002 0.00002 -0.00000 2.07040 R38 2.87790 0.00067 -0.00006 -0.00005 -0.00011 2.87779 R39 2.68253 0.00008 0.00003 -0.00008 -0.00005 2.68249 R40 2.08156 -0.00018 0.00002 0.00007 0.00009 2.08166 R41 1.83629 -0.00008 0.00009 -0.00004 0.00005 1.83635 R42 2.91179 0.00022 -0.00022 -0.00008 -0.00030 2.91148 R43 2.90296 0.00119 -0.00006 -0.00005 -0.00011 2.90285 R44 2.07037 0.00013 0.00010 -0.00000 0.00010 2.07047 R45 2.72648 -0.00026 -0.00026 0.00023 -0.00003 2.72646 R46 2.88469 0.00042 -0.00021 -0.00001 -0.00021 2.88448 R47 2.66840 0.00006 -0.00023 0.00002 -0.00021 2.66819 R48 2.08773 -0.00011 0.00011 -0.00002 0.00009 2.08782 R49 2.70448 -0.00012 -0.00045 -0.00002 -0.00047 2.70400 R50 2.08161 -0.00020 0.00008 0.00002 0.00010 2.08171 R51 2.68933 0.00027 0.00064 -0.00032 0.00033 2.68966 R52 2.07679 0.00007 -0.00020 0.00004 -0.00017 2.07663 R53 2.08491 -0.00039 -0.00010 0.00010 0.00001 2.08492 R54 1.83805 -0.00002 0.00002 -0.00002 -0.00000 1.83805 R55 2.72209 -0.00031 -0.00014 0.00003 -0.00011 2.72198 R56 2.87566 -0.00059 0.00027 -0.00013 0.00014 2.87580 R57 2.07790 0.00003 -0.00002 -0.00006 -0.00008 2.07781 R58 2.90794 0.00028 0.00016 0.00013 0.00029 2.90823 R59 2.69281 -0.00036 -0.00012 0.00007 -0.00005 2.69276 R60 2.07036 0.00009 -0.00007 -0.00011 -0.00018 2.07018 R61 2.92517 0.00028 0.00050 -0.00034 0.00016 2.92533 R62 2.86311 -0.00022 0.00038 -0.00011 0.00028 2.86338 R63 2.06915 -0.00025 0.00009 0.00010 0.00020 2.06935 R64 2.89021 0.00032 -0.00019 0.00017 -0.00002 2.89019 R65 2.71515 0.00070 0.00053 -0.00003 0.00050 2.71566 R66 2.06556 -0.00018 0.00004 -0.00003 0.00001 2.06557 R67 1.83844 0.00007 0.00004 -0.00006 -0.00002 1.83842 R68 1.82964 -0.00004 0.00010 0.00003 0.00012 1.82976 R69 1.83032 0.00021 0.00020 0.00000 0.00021 1.83053 R70 2.64508 -0.00029 -0.00032 0.00003 -0.00029 2.64479 R71 2.67704 -0.00109 0.00006 0.00013 0.00019 2.67724 R72 2.08095 0.00021 -0.00004 -0.00005 -0.00009 2.08086 R73 2.07708 -0.00008 -0.00008 0.00003 -0.00005 2.07703 R74 2.89545 0.00058 -0.00004 0.00008 0.00004 2.89549 R75 2.67623 -0.00247 0.00024 -0.00005 0.00019 2.67642 R76 2.07877 -0.00060 0.00010 -0.00000 0.00010 2.07887 R77 1.83578 -0.00009 0.00014 0.00010 0.00023 1.83601 R78 2.67183 -0.00107 -0.00013 -0.00017 -0.00030 2.67153 R79 2.08801 0.00028 -0.00003 0.00002 -0.00001 2.08800 R80 2.71366 -0.00151 -0.00004 0.00016 0.00012 2.71379 R81 2.07741 0.00020 -0.00006 -0.00008 -0.00014 2.07726 R82 2.07183 0.00010 -0.00003 -0.00001 -0.00004 2.07179 R83 1.83821 -0.00068 0.00008 -0.00003 0.00005 1.83826 R84 2.68803 0.00039 0.00049 0.00003 0.00052 2.68855 R85 2.07408 -0.00026 0.00001 0.00001 0.00002 2.07410 R86 1.85345 -0.00057 -0.00005 -0.00001 -0.00006 1.85339 R87 1.83361 0.00177 -0.00013 -0.00009 -0.00022 1.83340 R88 1.84879 0.00009 0.00031 -0.00001 0.00030 1.84909 R89 1.83103 -0.00012 0.00004 -0.00003 0.00002 1.83104 R90 1.83445 -0.00023 0.00001 0.00003 0.00004 1.83450 A1 1.81943 0.00158 0.00020 -0.00001 0.00018 1.81962 A2 1.98204 0.00009 0.00067 0.00013 0.00081 1.98285 A3 1.92711 -0.00019 0.00002 -0.00003 -0.00001 1.92710 A4 1.93945 -0.00132 -0.00058 0.00009 -0.00049 1.93896 A5 1.91123 0.00025 -0.00006 -0.00017 -0.00023 1.91100 A6 1.88392 -0.00036 -0.00026 -0.00001 -0.00028 1.88364 A7 2.00219 -0.00071 0.00032 0.00029 0.00062 2.00281 A8 1.98473 -0.00041 -0.00030 -0.00009 -0.00040 1.98433 A9 1.88991 0.00018 0.00002 -0.00017 -0.00014 1.88977 A10 1.76394 -0.00062 -0.00004 -0.00003 -0.00008 1.76386 A11 1.90206 0.00036 -0.00035 -0.00028 -0.00064 1.90142 A12 1.91720 0.00128 0.00035 0.00030 0.00066 1.91786 A13 2.06754 -0.00359 -0.00014 -0.00028 -0.00041 2.06713 A14 1.98797 -0.00011 0.00012 0.00013 0.00027 1.98823 A15 1.89034 -0.00028 -0.00085 0.00009 -0.00077 1.88957 A16 1.86970 0.00036 -0.00007 -0.00009 -0.00016 1.86954 A17 1.90628 -0.00037 0.00114 -0.00014 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-0.85431 D126 -2.92735 -0.00035 0.00141 0.00303 0.00444 -2.92291 D127 -2.78704 0.00052 0.00226 0.00283 0.00509 -2.78195 D128 1.37259 0.00067 0.00181 0.00291 0.00472 1.37731 D129 -0.69605 0.00004 0.00158 0.00318 0.00476 -0.69129 D130 -0.73854 0.00056 0.00175 0.00277 0.00453 -0.73402 D131 -2.86210 0.00071 0.00131 0.00285 0.00416 -2.85794 D132 1.35245 0.00007 0.00107 0.00312 0.00419 1.35665 D133 1.15597 0.00030 0.00038 -0.00019 0.00019 1.15616 D134 -3.03517 0.00007 0.00067 -0.00016 0.00052 -3.03465 D135 -0.96420 0.00016 0.00075 -0.00020 0.00054 -0.96366 D136 -3.02558 0.00018 0.00030 -0.00018 0.00012 -3.02547 D137 -0.93353 -0.00005 0.00059 -0.00015 0.00044 -0.93309 D138 1.13743 0.00004 0.00067 -0.00020 0.00047 1.13790 D139 -0.89629 0.00012 0.00033 -0.00024 0.00009 -0.89620 D140 1.19577 -0.00010 0.00062 -0.00021 0.00041 1.19618 D141 -3.01646 -0.00001 0.00069 -0.00025 0.00044 -3.01602 D142 2.99735 -0.00007 -0.00216 -0.00026 -0.00242 2.99494 D143 0.87298 0.00007 -0.00191 -0.00034 -0.00225 0.87073 D144 -1.22829 0.00004 -0.00194 -0.00023 -0.00218 -1.23047 D145 -3.04505 -0.00037 0.00012 0.00075 0.00086 -3.04419 D146 1.14002 -0.00010 0.00049 0.00078 0.00127 1.14128 D147 -0.95969 -0.00032 0.00029 0.00077 0.00106 -0.95863 D148 -0.94626 0.00000 0.00036 0.00094 0.00130 -0.94496 D149 -3.04437 0.00027 0.00073 0.00097 0.00170 -3.04267 D150 1.13911 0.00006 0.00053 0.00097 0.00150 1.14060 D151 1.17984 -0.00020 0.00026 0.00116 0.00143 1.18127 D152 -0.91827 0.00007 0.00063 0.00120 0.00183 -0.91644 D153 -3.01798 -0.00015 0.00044 0.00119 0.00162 -3.01635 D154 2.96925 -0.00057 -0.00180 -0.00159 -0.00339 2.96586 D155 -1.12005 -0.00079 -0.00189 -0.00141 -0.00330 -1.12336 D156 0.89344 -0.00064 -0.00187 -0.00190 -0.00377 0.88967 D157 0.91270 0.00040 -0.00216 -0.00157 -0.00373 0.90897 D158 3.10659 0.00018 -0.00225 -0.00140 -0.00365 3.10295 D159 -1.16310 0.00032 -0.00223 -0.00188 -0.00411 -1.16721 D160 -1.19337 0.00008 -0.00160 -0.00172 -0.00333 -1.19670 D161 1.00052 -0.00013 -0.00170 -0.00154 -0.00324 0.99727 D162 3.01401 0.00001 -0.00168 -0.00203 -0.00371 3.01031 D163 0.98433 -0.00015 -0.00180 -0.00132 -0.00312 0.98121 D164 3.08163 -0.00031 -0.00244 -0.00155 -0.00399 3.07764 D165 -1.12508 -0.00031 -0.00164 -0.00139 -0.00303 -1.12810 D166 -1.05718 -0.00025 -0.00023 -0.00118 -0.00141 -1.05859 D167 3.03199 -0.00091 0.00044 -0.00136 -0.00092 3.03107 D168 1.02472 -0.00015 0.00007 -0.00134 -0.00128 1.02344 D169 3.10091 -0.00011 -0.00038 -0.00088 -0.00127 3.09965 D170 0.90690 -0.00077 0.00029 -0.00107 -0.00077 0.90613 D171 -1.10037 -0.00001 -0.00008 -0.00105 -0.00113 -1.10151 D172 0.96515 0.00005 -0.00041 -0.00101 -0.00141 0.96374 D173 -1.22886 -0.00061 0.00027 -0.00119 -0.00092 -1.22978 D174 3.04705 0.00014 -0.00011 -0.00117 -0.00128 3.04577 D175 -2.78144 -0.00025 -0.00505 0.00063 -0.00442 -2.78587 D176 -0.67803 0.00013 -0.00467 0.00015 -0.00452 -0.68256 D177 1.44010 0.00001 -0.00512 0.00040 -0.00472 1.43539 D178 -1.54036 -0.00015 0.01011 0.00402 0.01412 -1.52624 D179 2.69235 0.00015 0.01037 0.00397 0.01434 2.70669 D180 0.62767 0.00005 0.01028 0.00397 0.01425 0.64193 D181 -2.76582 0.00123 0.01068 0.00324 0.01391 -2.75191 D182 -0.66133 0.00045 0.01112 0.00285 0.01397 -0.64736 D183 1.43208 0.00125 0.01050 0.00282 0.01332 1.44540 D184 1.01105 -0.00027 0.00121 0.00014 0.00134 1.01240 D185 -3.10033 0.00032 0.00063 -0.00006 0.00058 -3.09975 D186 -1.06151 -0.00014 0.00088 0.00015 0.00104 -1.06047 D187 0.92498 0.00034 -0.00190 -0.00036 -0.00227 0.92271 D188 3.03911 0.00013 -0.00209 -0.00028 -0.00237 3.03674 D189 -1.21580 0.00004 -0.00168 -0.00022 -0.00190 -1.21770 D190 -1.20184 -0.00001 -0.00139 -0.00048 -0.00187 -1.20371 D191 0.91229 -0.00022 -0.00158 -0.00040 -0.00197 0.91032 D192 2.94057 -0.00031 -0.00117 -0.00033 -0.00151 2.93906 D193 3.02656 0.00041 -0.00160 -0.00053 -0.00213 3.02443 D194 -1.14250 0.00020 -0.00178 -0.00045 -0.00223 -1.14473 D195 0.88579 0.00011 -0.00138 -0.00039 -0.00176 0.88402 D196 -0.87430 -0.00029 0.00289 0.00113 0.00402 -0.87028 D197 -3.06409 0.00056 0.00286 0.00122 0.00409 -3.06001 D198 1.15978 0.00055 0.00251 0.00115 0.00366 1.16344 D199 -3.07206 -0.00097 0.00252 0.00095 0.00347 -3.06859 D200 1.02133 -0.00013 0.00250 0.00104 0.00353 1.02486 D201 -1.03798 -0.00013 0.00214 0.00096 0.00311 -1.03488 D202 1.19675 -0.00045 0.00294 0.00191 0.00485 1.20160 D203 -0.99304 0.00039 0.00292 0.00199 0.00491 -0.98813 D204 -3.05235 0.00038 0.00257 0.00192 0.00448 -3.04787 D205 -1.35609 -0.00014 0.02060 0.00651 0.02712 -1.32897 D206 0.82994 0.00007 0.02137 0.00700 0.02836 0.85830 D207 2.88144 -0.00022 0.02079 0.00630 0.02709 2.90853 D208 -0.94121 -0.00015 0.00055 0.00006 0.00061 -0.94060 D209 -3.13425 -0.00092 0.00011 -0.00018 -0.00007 -3.13432 D210 1.09554 -0.00034 0.00016 -0.00005 0.00011 1.09566 D211 -3.00225 0.00029 0.00053 0.00014 0.00067 -3.00158 D212 1.08789 -0.00048 0.00008 -0.00010 -0.00001 1.08788 D213 -0.96550 0.00010 0.00014 0.00003 0.00017 -0.96533 D214 1.17856 0.00020 0.00073 0.00015 0.00088 1.17943 D215 -1.01449 -0.00057 0.00029 -0.00009 0.00020 -1.01429 D216 -3.06788 0.00001 0.00034 0.00004 0.00038 -3.06750 D217 1.25554 -0.00052 0.00276 -0.00062 0.00214 1.25769 D218 -0.85931 -0.00011 0.00240 -0.00053 0.00187 -0.85744 D219 -2.93285 -0.00010 0.00267 -0.00064 0.00203 -2.93082 D220 -2.92664 -0.00032 0.00266 -0.00069 0.00197 -2.92467 D221 1.24170 0.00010 0.00230 -0.00061 0.00169 1.24339 D222 -0.83185 0.00011 0.00257 -0.00071 0.00185 -0.83000 D223 -0.82811 -0.00047 0.00204 -0.00075 0.00129 -0.82682 D224 -2.94296 -0.00005 0.00168 -0.00067 0.00102 -2.94194 D225 1.26668 -0.00004 0.00195 -0.00077 0.00118 1.26786 D226 1.01311 -0.00017 0.00046 0.00142 0.00188 1.01499 D227 -3.08806 -0.00047 0.00076 0.00114 0.00189 -3.08616 D228 -1.01916 -0.00007 0.00086 0.00136 0.00222 -1.01695 D229 -3.09901 -0.00025 -0.00065 0.00176 0.00111 -3.09790 D230 -0.91699 -0.00055 -0.00036 0.00148 0.00112 -0.91587 D231 1.15190 -0.00015 -0.00025 0.00170 0.00144 1.15334 D232 -1.06099 -0.00013 0.00029 0.00170 0.00199 -1.05899 D233 1.12103 -0.00044 0.00058 0.00142 0.00201 1.12304 D234 -3.09326 -0.00003 0.00069 0.00164 0.00233 -3.09093 D235 1.40428 0.00018 0.00554 0.00020 0.00574 1.41003 D236 -0.75353 0.00061 0.00630 0.00018 0.00648 -0.74704 D237 -2.83418 -0.00005 0.00559 0.00015 0.00574 -2.82844 D238 -0.99446 0.00042 -0.00034 -0.00066 -0.00100 -0.99545 D239 1.10435 -0.00020 -0.00044 0.00009 -0.00035 1.10401 D240 -3.08291 0.00010 -0.00069 -0.00032 -0.00101 -3.08391 D241 3.06235 -0.00048 0.00106 -0.00063 0.00043 3.06278 D242 0.98894 0.00026 0.00123 -0.00092 0.00030 0.98924 D243 -1.11345 -0.00015 0.00095 -0.00081 0.00014 -1.11331 D244 0.89815 -0.00010 -0.00194 0.00002 -0.00192 0.89623 D245 -1.27295 0.00028 -0.00172 -0.00048 -0.00220 -1.27514 D246 2.93396 0.00001 -0.00146 -0.00054 -0.00200 2.93195 D247 3.09308 0.00056 -0.00226 -0.00034 -0.00260 3.09047 D248 0.92198 0.00095 -0.00204 -0.00084 -0.00288 0.91910 D249 -1.15431 0.00067 -0.00178 -0.00090 -0.00268 -1.15699 D250 -1.15904 -0.00033 -0.00170 -0.00016 -0.00187 -1.16090 D251 2.95305 0.00005 -0.00147 -0.00067 -0.00214 2.95091 D252 0.87676 -0.00023 -0.00122 -0.00073 -0.00195 0.87482 D253 1.50570 -0.00135 0.00684 0.00267 0.00952 1.51522 D254 -0.67533 -0.00095 0.00644 0.00279 0.00923 -0.66610 D255 -2.70109 -0.00101 0.00663 0.00277 0.00940 -2.69169 D256 1.83132 -0.00039 0.00338 0.00134 0.00472 1.83605 D257 -0.31413 -0.00050 0.00308 0.00154 0.00461 -0.30952 D258 -2.39266 -0.00089 0.00314 0.00135 0.00449 -2.38817 D259 -2.99841 0.00022 0.00972 0.00416 0.01389 -2.98452 D260 -0.89808 -0.00042 0.00983 0.00411 0.01394 -0.88414 D261 1.20901 0.00025 0.00956 0.00405 0.01361 1.22263 D262 1.05720 0.00024 -0.00032 -0.00011 -0.00042 1.05677 D263 -3.06368 0.00022 -0.00043 0.00034 -0.00010 -3.06378 D264 -0.98724 0.00033 -0.00041 0.00046 0.00005 -0.98720 Item Value Threshold Converged? Maximum Force 0.003880 0.002500 NO RMS Force 0.000709 0.001667 YES Maximum Displacement 0.054228 0.010000 NO RMS Displacement 0.009885 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082322 0.707671 -1.613356 2 6 0 0.714361 -0.615319 -1.478292 3 8 0 -0.869101 0.770396 -0.414698 4 6 0 0.808923 1.950755 -1.755369 5 8 0 1.966792 -0.641156 -2.191469 6 6 0 0.002451 -1.828715 -2.089673 7 6 0 -1.900546 1.704965 -0.346060 8 6 0 2.070688 1.717053 -2.586032 9 8 0 0.032725 2.993212 -2.357408 10 6 0 2.806712 0.476772 -2.091041 11 8 0 -1.299919 -2.069162 -1.580604 12 8 0 -2.932616 1.032142 0.375037 13 6 0 -1.485411 3.022672 0.377598 14 8 0 2.885122 2.887025 -2.563644 15 8 0 3.219485 0.774908 -0.761621 16 6 0 -1.501173 -3.250492 -0.859368 17 6 0 -4.168462 1.736773 0.522248 18 6 0 -2.636840 3.545992 1.232914 19 8 0 -0.330932 2.805427 1.181584 20 6 0 4.017237 -0.208101 -0.083100 21 8 0 -1.235548 -3.137067 0.528831 22 6 0 -2.962317 -3.676957 -1.069569 23 6 0 -3.970463 3.265465 0.553315 24 6 0 -5.198676 1.284009 -0.509079 25 8 0 -2.431333 4.934211 1.446509 26 6 0 3.762079 -0.016114 1.424136 27 6 0 5.505487 -0.015229 -0.411091 28 6 0 -2.065811 -2.210250 1.259096 29 6 0 -3.863850 -2.631903 -0.417652 30 8 0 -3.239619 -3.820369 -2.446567 31 8 0 -4.981537 3.907524 1.336230 32 8 0 -5.643429 -0.014129 -0.131150 33 8 0 4.627790 -0.881447 2.183430 34 6 0 2.335676 -0.323347 1.856431 35 6 0 6.387902 -0.892121 0.494904 36 8 0 5.784301 -0.235865 -1.790967 37 6 0 -3.563123 -2.560133 1.080196 38 6 0 -1.671574 -2.320382 2.717997 39 8 0 -5.246762 -2.895946 -0.705731 40 6 0 6.000450 -0.715230 1.966745 41 8 0 1.970818 -1.615818 1.405289 42 8 0 7.768413 -0.654753 0.285735 43 8 0 -4.406138 -1.664035 1.776554 44 8 0 -0.381185 -1.722355 2.916917 45 8 0 6.479363 0.569214 2.347511 46 1 0 -0.748679 0.666903 -2.488304 47 1 0 0.906401 -0.792644 -0.418245 48 1 0 1.113917 2.246019 -0.745203 49 1 0 0.644002 -2.704255 -1.935057 50 1 0 -0.090326 -1.664913 -3.171079 51 1 0 -2.252086 1.961649 -1.358939 52 1 0 1.797245 1.555811 -3.633772 53 1 0 0.661649 3.717412 -2.519567 54 1 0 3.678379 0.241997 -2.705519 55 1 0 -1.269051 3.765316 -0.400159 56 1 0 3.371270 2.848083 -1.721020 57 1 0 -0.816633 -4.034738 -1.204804 58 1 0 -4.543770 1.452229 1.511459 59 1 0 -2.623015 2.999361 2.189183 60 1 0 -0.154086 3.656651 1.615688 61 1 0 3.683825 -1.211245 -0.371157 62 1 0 -3.095410 -4.639671 -0.544106 63 1 0 -3.957032 3.695097 -0.460958 64 1 0 -4.747486 1.281690 -1.511083 65 1 0 -6.048056 1.988058 -0.520002 66 1 0 -3.244258 5.255516 1.873090 67 1 0 3.977259 1.031615 1.678948 68 1 0 5.760264 1.035428 -0.234154 69 1 0 -1.890938 -1.187923 0.907805 70 1 0 -3.657641 -1.660632 -0.874678 71 1 0 -4.207955 -3.759275 -2.517505 72 1 0 -5.744677 4.095191 0.770596 73 1 0 -6.012406 -0.496385 -0.885878 74 1 0 2.300904 -0.258257 2.955102 75 1 0 1.669947 0.454230 1.456129 76 1 0 6.202360 -1.948292 0.249384 77 1 0 5.779001 -1.194521 -1.948800 78 1 0 -3.727487 -3.564003 1.511567 79 1 0 -1.653269 -3.380834 3.006856 80 1 0 -2.424414 -1.795341 3.317606 81 1 0 -5.545819 -3.588001 -0.090996 82 1 0 6.479229 -1.491045 2.577914 83 1 0 1.077787 -1.802810 1.765068 84 1 0 8.017070 0.086563 0.860096 85 1 0 -4.821961 -1.063197 1.125754 86 1 0 -0.093042 -1.932104 3.817937 87 1 0 6.307100 0.672613 3.297266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1013312 0.0473098 0.0410924 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.2605800739 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33445577 A.U. after 10 cycles Convg = 0.2086D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003956254 RMS 0.000721068 Step number 85 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 7.92D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -160.31409 0.00101 0.00188 0.00227 0.00255 Eigenvalues --- 0.00322 0.00343 0.00409 0.00462 0.00479 Eigenvalues --- 0.00524 0.00549 0.00660 0.00726 0.00753 Eigenvalues --- 0.00846 0.00958 0.00984 0.01072 0.01147 Eigenvalues --- 0.01184 0.01233 0.01315 0.01326 0.01369 Eigenvalues --- 0.01400 0.01446 0.01498 0.01546 0.01798 Eigenvalues --- 0.01906 0.02335 0.02534 0.02653 0.02741 Eigenvalues --- 0.02951 0.03028 0.03087 0.03184 0.03327 Eigenvalues --- 0.03443 0.03656 0.04099 0.04246 0.04286 Eigenvalues --- 0.04370 0.04493 0.04529 0.04544 0.04623 Eigenvalues --- 0.04655 0.04703 0.04774 0.04846 0.04863 Eigenvalues --- 0.04927 0.04944 0.05044 0.05070 0.05127 Eigenvalues --- 0.05216 0.05261 0.05280 0.05292 0.05469 Eigenvalues --- 0.05553 0.05641 0.05655 0.05773 0.05842 Eigenvalues --- 0.05904 0.05985 0.06004 0.06070 0.06124 Eigenvalues --- 0.06222 0.06303 0.06384 0.06481 0.06510 Eigenvalues --- 0.06580 0.06697 0.06755 0.06879 0.06919 Eigenvalues --- 0.06967 0.07049 0.07130 0.07167 0.07296 Eigenvalues --- 0.07325 0.07405 0.07561 0.07699 0.08057 Eigenvalues --- 0.08151 0.08378 0.08647 0.08985 0.09080 Eigenvalues --- 0.09396 0.09790 0.10177 0.10502 0.10878 Eigenvalues --- 0.10919 0.11145 0.11252 0.11418 0.11672 Eigenvalues --- 0.11805 0.12147 0.12662 0.13230 0.13709 Eigenvalues --- 0.13852 0.13908 0.14039 0.14860 0.15005 Eigenvalues --- 0.15627 0.15862 0.15965 0.16001 0.16025 Eigenvalues --- 0.16037 0.16098 0.16119 0.16225 0.16332 Eigenvalues --- 0.16417 0.16555 0.16616 0.16893 0.17034 Eigenvalues --- 0.17140 0.17387 0.17621 0.18083 0.18130 Eigenvalues --- 0.18555 0.18917 0.18998 0.19283 0.19535 Eigenvalues --- 0.19901 0.19906 0.20130 0.20370 0.21025 Eigenvalues --- 0.21048 0.21589 0.22308 0.22464 0.22574 Eigenvalues --- 0.23773 0.23886 0.24571 0.25521 0.25635 Eigenvalues --- 0.26105 0.26161 0.26637 0.26775 0.26939 Eigenvalues --- 0.27021 0.27124 0.27163 0.27479 0.27716 Eigenvalues --- 0.27829 0.27914 0.28369 0.28547 0.29145 Eigenvalues --- 0.29295 0.29832 0.31741 0.32443 0.33886 Eigenvalues --- 0.34036 0.34189 0.34217 0.34260 0.34271 Eigenvalues --- 0.34295 0.34318 0.34328 0.34348 0.34374 Eigenvalues --- 0.34395 0.34415 0.34432 0.34481 0.34503 Eigenvalues --- 0.34546 0.34553 0.34586 0.34608 0.34621 Eigenvalues --- 0.34639 0.34687 0.34767 0.34802 0.34915 Eigenvalues --- 0.34929 0.35305 0.36210 0.36664 0.37693 Eigenvalues --- 0.37797 0.37989 0.38080 0.38558 0.38887 Eigenvalues --- 0.39066 0.39155 0.39761 0.40056 0.40681 Eigenvalues --- 0.41000 0.41201 0.41286 0.41414 0.41723 Eigenvalues --- 0.41855 0.42126 0.42185 0.42384 0.42724 Eigenvalues --- 0.43227 0.43810 0.45088 0.46732 0.48953 Eigenvalues --- 0.50250 0.51045 0.51100 0.51173 0.51245 Eigenvalues --- 0.51353 0.51390 0.51422 0.51451 0.51481 Eigenvalues --- 0.51623 0.51808 0.52666 0.53789 0.55561 Eigenvalues --- 0.69506 0.85835 2.52341 6.59633 11.95276 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 160.314091 Eigenvector: 1 R1 -0.03275 R2 0.03386 R3 -0.01219 R4 -0.01723 R5 0.00344 R6 -0.03285 R7 -0.01341 R8 0.01367 R9 0.02692 R10 0.01421 R11 -0.01868 R12 -0.06174 R13 0.02326 R14 -0.00621 R15 -0.00369 R16 -0.03330 R17 -0.00726 R18 0.01488 R19 0.06934 R20 0.02683 R21 -0.00938 R22 -0.00733 R23 -0.03557 R24 0.02034 R25 -0.09761 R26 -0.03549 R27 -0.04058 R28 0.00893 R29 -0.01263 R30 0.00310 R31 -0.02508 R32 0.08257 R33 -0.01157 R34 0.01049 R35 0.01917 R36 0.01952 R37 -0.01743 R38 -0.03949 R39 -0.00529 R40 0.01158 R41 0.00477 R42 -0.04296 R43 -0.07326 R44 -0.00756 R45 0.04661 R46 -0.03435 R47 -0.00430 R48 0.00668 R49 0.00561 R50 0.01266 R51 -0.01434 R52 -0.00422 R53 0.02485 R54 0.00079 R55 0.01895 R56 0.00909 R57 -0.00222 R58 -0.01420 R59 0.02250 R60 -0.00735 R61 -0.02408 R62 0.02674 R63 0.01696 R64 -0.02915 R65 -0.04367 R66 0.01193 R67 -0.00486 R68 0.00325 R69 -0.01570 R70 0.01846 R71 0.05786 R72 -0.01161 R73 0.00522 R74 -0.03123 R75 0.15039 R76 0.03669 R77 0.00792 R78 0.06192 R79 -0.01724 R80 0.07452 R81 -0.01302 R82 -0.00657 R83 0.04056 R84 -0.02321 R85 0.01597 R86 0.02674 R87 -0.11014 R88 -0.00379 R89 0.00718 R90 0.01383 A1 -0.11075 A2 0.00032 A3 0.01178 A4 0.08951 A5 -0.01140 A6 0.01802 A7 0.03797 A8 0.01685 A9 -0.02077 A10 0.03318 A11 -0.00507 A12 -0.06417 A13 0.23771 A14 0.00246 A15 0.01744 A16 -0.01919 A17 0.01822 A18 -0.02083 A19 0.00109 A20 -0.04310 A21 -0.07435 A22 -0.03714 A23 0.09626 A24 0.04068 A25 -0.01482 A26 -0.00541 A27 -0.07791 A28 0.02703 A29 0.02282 A30 0.01643 A31 -0.01027 A32 0.01874 A33 -0.02033 A34 0.00026 A35 0.02551 A36 0.02345 A37 -0.00920 A38 -0.01887 A39 0.01036 A40 0.03958 A41 -0.16812 A42 0.00872 A43 0.13624 A44 -0.01583 A45 -0.00586 A46 0.13158 A47 0.01496 A48 -0.00434 A49 0.01352 A50 -0.00498 A51 -0.04088 A52 0.03156 A53 0.00677 A54 0.02416 A55 -0.23731 A56 -0.03272 A57 -0.00125 A58 0.03550 A59 -0.01044 A60 0.01254 A61 -0.00346 A62 -0.01792 A63 0.13935 A64 -0.05224 A65 -0.13962 A66 0.05248 A67 0.02210 A68 0.00955 A69 0.00376 A70 -0.01092 A71 -0.00388 A72 -0.00530 A73 0.00659 A74 0.00352 A75 0.07172 A76 -0.07037 A77 -0.00380 A78 0.03140 A79 -0.04754 A80 0.02010 A81 0.00020 A82 -0.01537 A83 0.01178 A84 0.00081 A85 -0.00551 A86 -0.00068 A87 0.00863 A88 0.02139 A89 0.01511 A90 -0.02053 A91 -0.02916 A92 0.00724 A93 0.00575 A94 0.14017 A95 -0.00732 A96 -0.06114 A97 -0.05982 A98 -0.01685 A99 0.00303 A100 -0.01870 A101 -0.01592 A102 -0.09270 A103 0.03372 A104 0.06621 A105 -0.00879 A106 0.01932 A107 -0.00273 A108 -0.05291 A109 0.01374 A110 0.04353 A111 -0.01081 A112 0.01016 A113 -0.02706 A114 0.06682 A115 -0.01792 A116 -0.04445 A117 0.01939 A118 0.00338 A119 0.04610 A120 0.01397 A121 -0.01188 A122 -0.06744 A123 -0.01701 A124 0.03595 A125 0.00560 A126 -0.01254 A127 -0.15421 A128 -0.01426 A129 -0.02626 A130 0.04785 A131 -0.01040 A132 0.00149 A133 -0.00563 A134 -0.00465 A135 0.02725 A136 -0.09097 A137 0.00468 A138 0.07699 A139 -0.05896 A140 0.04119 A141 0.01722 A142 0.01307 A143 0.04293 A144 -0.00258 A145 -0.06584 A146 0.00469 A147 0.00903 A148 0.10293 A149 -0.00300 A150 -0.01430 A151 -0.02416 A152 -0.06503 A153 0.00389 A154 -0.07414 A155 -0.03453 A156 0.01328 A157 0.01541 A158 0.04332 A159 -0.01144 A160 -0.02903 A161 0.00302 A162 0.23626 A163 -0.03052 A164 -0.05144 A165 -0.04688 D1 -0.05744 D2 -0.13994 D3 -0.05387 D4 -0.02095 D5 -0.10345 D6 -0.01738 D7 0.01138 D8 -0.07113 D9 0.01495 D10 0.02181 D11 0.04108 D12 -0.02945 D13 -0.01057 D14 0.02703 D15 0.02714 D16 -0.08979 D17 -0.05220 D18 -0.05209 D19 -0.03896 D20 -0.00137 D21 -0.00126 D22 0.01444 D23 0.07747 D24 0.01915 D25 0.06871 D26 0.09526 D27 0.07110 D28 -0.00788 D29 0.01868 D30 -0.00549 D31 0.00626 D32 0.03281 D33 0.00864 D34 -0.09080 D35 -0.10625 D36 -0.04669 D37 0.05037 D38 0.03447 D39 0.04242 D40 0.01296 D41 -0.00295 D42 0.00500 D43 0.01340 D44 -0.00251 D45 0.00544 D46 -0.02036 D47 0.00576 D48 -0.00796 D49 0.00440 D50 0.09658 D51 -0.00308 D52 0.18818 D53 0.11655 D54 0.12379 D55 -0.01904 D56 -0.01292 D57 -0.04014 D58 0.08653 D59 0.04110 D60 0.05399 D61 0.01651 D62 -0.02892 D63 -0.01603 D64 0.02597 D65 -0.01946 D66 -0.00657 D67 -0.01406 D68 0.08242 D69 0.01236 D70 -0.01206 D71 0.08442 D72 0.01437 D73 -0.02750 D74 0.06898 D75 -0.00108 D76 0.00426 D77 0.01384 D78 0.02396 D79 -0.04233 D80 0.00070 D81 0.05944 D82 0.02681 D83 -0.00864 D84 0.00735 D85 -0.00468 D86 -0.09320 D87 -0.02779 D88 0.00204 D89 -0.00159 D90 -0.00542 D91 0.01550 D92 0.01187 D93 0.00805 D94 0.01211 D95 0.00849 D96 0.00466 D97 0.00815 D98 -0.01583 D99 0.00178 D100 0.09813 D101 0.05624 D102 0.07965 D103 -0.04435 D104 -0.01290 D105 -0.01060 D106 0.03244 D107 0.02300 D108 0.04066 D109 -0.01527 D110 -0.02470 D111 -0.00705 D112 -0.00808 D113 -0.01752 D114 0.00013 D115 0.02125 D116 0.03522 D117 0.03165 D118 -0.03738 D119 -0.02341 D120 -0.02698 D121 -0.01965 D122 -0.00569 D123 -0.00926 D124 -0.00741 D125 -0.01706 D126 0.02067 D127 -0.02989 D128 -0.03954 D129 -0.00181 D130 -0.03165 D131 -0.04130 D132 -0.00357 D133 -0.01824 D134 -0.00483 D135 -0.01053 D136 -0.00951 D137 0.00389 D138 -0.00180 D139 -0.00731 D140 0.00609 D141 0.00040 D142 0.00515 D143 -0.00688 D144 -0.00207 D145 0.02088 D146 0.01015 D147 0.02127 D148 -0.00262 D149 -0.01335 D150 -0.00223 D151 0.01108 D152 0.00035 D153 0.01147 D154 0.03416 D155 0.04916 D156 0.04045 D157 -0.03017 D158 -0.01517 D159 -0.02389 D160 -0.00451 D161 0.01049 D162 0.00177 D163 -0.00169 D164 -0.03005 D165 0.00353 D166 0.00102 D167 0.04433 D168 0.00027 D169 0.00013 D170 0.04345 D171 -0.00061 D172 -0.00666 D173 0.03665 D174 -0.00740 D175 0.01205 D176 -0.00305 D177 -0.00168 D178 0.01057 D179 -0.00597 D180 -0.00104 D181 -0.07459 D182 -0.02886 D183 -0.07523 D184 0.02842 D185 -0.05255 D186 0.00212 D187 -0.03283 D188 -0.01734 D189 -0.00266 D190 -0.00097 D191 0.01451 D192 0.02919 D193 -0.03570 D194 -0.02022 D195 -0.00553 D196 0.02167 D197 -0.03201 D198 -0.03148 D199 0.06036 D200 0.00668 D201 0.00721 D202 0.03016 D203 -0.02352 D204 -0.02299 D205 0.01283 D206 0.00213 D207 0.01741 D208 0.01676 D209 0.06177 D210 0.02774 D211 -0.02126 D212 0.02376 D213 -0.01027 D214 -0.01013 D215 0.03489 D216 0.00086 D217 0.04358 D218 0.01121 D219 0.01648 D220 0.02610 D221 -0.00627 D222 -0.00099 D223 0.02437 D224 -0.00800 D225 -0.00272 D226 0.00945 D227 0.02860 D228 0.00309 D229 0.01408 D230 0.03322 D231 0.00772 D232 0.00663 D233 0.02577 D234 0.00027 D235 -0.01228 D236 -0.03362 D237 0.00110 D238 -0.03081 D239 0.01015 D240 -0.00790 D241 0.03709 D242 -0.00633 D243 0.00246 D244 0.00814 D245 -0.01698 D246 -0.00135 D247 -0.03259 D248 -0.05771 D249 -0.04208 D250 0.02249 D251 -0.00263 D252 0.01300 D253 0.08382 D254 0.05809 D255 0.06341 D256 0.02805 D257 0.02762 D258 0.05481 D259 -0.01130 D260 0.03584 D261 -0.01724 D262 -0.01190 D263 -0.01612 D264 -0.02019 DIIS coeff's: 2.03063 -0.70455 -1.42560 1.05561 -0.06660 DIIS coeff's: -0.48178 1.41810 -0.96352 0.07126 -0.02428 DIIS coeff's: 0.07238 0.05237 0.00214 -0.03105 0.03359 DIIS coeff's: 0.00250 -0.04121 Cosine: 0.931 > 0.000 Length: 1.391 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00865522 RMS(Int)= 0.00004352 Iteration 2 RMS(Cart)= 0.00005281 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92953 0.00042 -0.00005 0.00021 0.00016 2.92969 R2 2.71209 -0.00049 0.00033 0.00006 0.00039 2.71249 R3 2.90290 0.00003 -0.00069 0.00005 -0.00064 2.90226 R4 2.07975 0.00028 -0.00006 -0.00002 -0.00008 2.07967 R5 2.72401 0.00033 0.00026 -0.00012 0.00014 2.72415 R6 2.89870 0.00057 0.00002 -0.00007 -0.00005 2.89865 R7 2.06320 0.00025 -0.00006 -0.00005 -0.00011 2.06309 R8 2.63345 -0.00023 0.00010 0.00024 0.00034 2.63379 R9 2.88867 -0.00051 -0.00016 0.00027 0.00010 2.88876 R10 2.70677 -0.00059 -0.00006 -0.00006 -0.00013 2.70664 R11 2.07064 0.00039 0.00002 0.00013 0.00015 2.07079 R12 2.64920 0.00112 -0.00023 0.00002 -0.00021 2.64899 R13 2.68124 0.00001 0.00037 0.00008 0.00045 2.68169 R14 2.07187 0.00008 -0.00008 -0.00003 -0.00011 2.07176 R15 2.07429 0.00008 -0.00001 0.00002 0.00001 2.07430 R16 2.69764 0.00052 0.00018 -0.00006 0.00012 2.69776 R17 2.94723 0.00011 -0.00021 -0.00011 -0.00032 2.94691 R18 2.08333 -0.00022 0.00005 0.00002 0.00007 2.08340 R19 2.88147 -0.00114 -0.00020 -0.00015 -0.00035 2.88113 R20 2.69419 -0.00033 0.00012 0.00011 0.00023 2.69442 R21 2.06882 0.00014 -0.00021 0.00007 -0.00014 2.06869 R22 1.83829 0.00042 0.00033 -0.00001 0.00032 1.83861 R23 2.69021 0.00037 0.00014 -0.00013 0.00000 2.69021 R24 2.06362 -0.00033 0.00008 0.00000 0.00008 2.06370 R25 2.64307 0.00166 -0.00005 -0.00017 -0.00022 2.64285 R26 2.70270 0.00056 -0.00006 0.00024 0.00018 2.70288 R27 2.88530 0.00073 -0.00008 0.00003 -0.00006 2.88524 R28 2.69006 -0.00016 0.00008 0.00003 0.00012 2.69018 R29 2.07288 0.00020 -0.00000 -0.00007 -0.00007 2.07281 R30 1.83981 -0.00003 0.00005 0.00006 0.00010 1.83992 R31 2.71431 0.00036 -0.00005 0.00006 0.00001 2.71432 R32 2.67949 -0.00102 0.00007 0.00020 0.00027 2.67976 R33 2.90367 0.00028 0.00000 -0.00004 -0.00004 2.90363 R34 2.07264 -0.00018 0.00002 0.00000 0.00002 2.07266 R35 2.91353 -0.00034 0.00021 -0.00010 0.00011 2.91364 R36 2.88452 -0.00034 0.00015 0.00014 0.00029 2.88482 R37 2.07040 0.00030 0.00005 -0.00003 0.00002 2.07042 R38 2.87779 0.00065 -0.00014 -0.00010 -0.00023 2.87755 R39 2.68249 0.00010 0.00003 -0.00002 0.00001 2.68249 R40 2.08166 -0.00019 0.00009 0.00001 0.00010 2.08175 R41 1.83635 -0.00009 -0.00001 0.00001 0.00000 1.83635 R42 2.91148 0.00036 -0.00036 0.00007 -0.00029 2.91119 R43 2.90285 0.00118 -0.00017 -0.00024 -0.00041 2.90244 R44 2.07047 0.00013 0.00006 0.00006 0.00012 2.07059 R45 2.72646 -0.00034 0.00003 0.00007 0.00011 2.72656 R46 2.88448 0.00047 -0.00007 -0.00005 -0.00012 2.88436 R47 2.66819 0.00008 -0.00011 -0.00004 -0.00015 2.66804 R48 2.08782 -0.00014 0.00003 -0.00005 -0.00002 2.08780 R49 2.70400 -0.00009 -0.00043 0.00002 -0.00041 2.70359 R50 2.08171 -0.00021 0.00009 0.00003 0.00012 2.08183 R51 2.68966 0.00018 0.00003 -0.00020 -0.00017 2.68949 R52 2.07663 0.00009 -0.00006 -0.00001 -0.00007 2.07655 R53 2.08492 -0.00039 0.00004 0.00009 0.00012 2.08504 R54 1.83805 -0.00001 -0.00001 0.00001 -0.00001 1.83804 R55 2.72198 -0.00031 -0.00002 -0.00002 -0.00004 2.72194 R56 2.87580 -0.00053 -0.00000 -0.00009 -0.00009 2.87571 R57 2.07781 0.00003 -0.00004 -0.00003 -0.00007 2.07774 R58 2.90823 0.00030 0.00032 0.00016 0.00047 2.90870 R59 2.69276 -0.00032 -0.00000 0.00011 0.00010 2.69287 R60 2.07018 0.00010 -0.00015 -0.00008 -0.00022 2.06995 R61 2.92533 0.00031 -0.00006 0.00005 -0.00001 2.92532 R62 2.86338 -0.00031 0.00012 0.00007 0.00019 2.86357 R63 2.06935 -0.00028 0.00017 0.00002 0.00019 2.06953 R64 2.89019 0.00033 -0.00004 0.00000 -0.00004 2.89016 R65 2.71566 0.00072 0.00042 0.00004 0.00046 2.71612 R66 2.06557 -0.00019 -0.00002 0.00003 0.00001 2.06558 R67 1.83842 0.00007 -0.00006 0.00001 -0.00005 1.83837 R68 1.82976 -0.00006 0.00007 0.00003 0.00010 1.82986 R69 1.83053 0.00018 0.00018 -0.00001 0.00017 1.83070 R70 2.64479 -0.00021 -0.00017 0.00030 0.00013 2.64492 R71 2.67724 -0.00106 0.00007 0.00008 0.00015 2.67739 R72 2.08086 0.00020 -0.00006 -0.00006 -0.00012 2.08075 R73 2.07703 -0.00007 0.00004 0.00001 0.00005 2.07709 R74 2.89549 0.00055 -0.00004 -0.00009 -0.00012 2.89537 R75 2.67642 -0.00257 0.00012 -0.00012 0.00000 2.67642 R76 2.07887 -0.00064 0.00009 -0.00006 0.00003 2.07890 R77 1.83601 -0.00013 0.00018 0.00005 0.00022 1.83624 R78 2.67153 -0.00106 -0.00036 0.00010 -0.00026 2.67127 R79 2.08800 0.00031 0.00002 0.00000 0.00003 2.08803 R80 2.71379 -0.00146 0.00027 0.00006 0.00034 2.71413 R81 2.07726 0.00021 -0.00010 -0.00003 -0.00013 2.07713 R82 2.07179 0.00010 -0.00003 -0.00003 -0.00006 2.07173 R83 1.83826 -0.00071 -0.00000 0.00002 0.00002 1.83828 R84 2.68855 0.00026 0.00029 -0.00033 -0.00005 2.68851 R85 2.07410 -0.00026 0.00003 0.00006 0.00009 2.07419 R86 1.85339 -0.00054 -0.00003 0.00002 -0.00002 1.85337 R87 1.83340 0.00186 -0.00022 0.00003 -0.00019 1.83321 R88 1.84909 0.00006 0.00025 0.00002 0.00027 1.84936 R89 1.83104 -0.00013 -0.00002 -0.00000 -0.00003 1.83102 R90 1.83450 -0.00025 0.00001 -0.00001 -0.00000 1.83450 A1 1.81962 0.00158 0.00008 0.00001 0.00008 1.81970 A2 1.98285 0.00001 -0.00001 -0.00023 -0.00025 1.98260 A3 1.92710 -0.00019 0.00002 0.00005 0.00007 1.92717 A4 1.93896 -0.00125 0.00003 0.00005 0.00008 1.93905 A5 1.91100 0.00023 -0.00020 -0.00001 -0.00022 1.91078 A6 1.88364 -0.00034 0.00006 0.00014 0.00021 1.88385 A7 2.00281 -0.00067 0.00061 0.00014 0.00076 2.00357 A8 1.98433 -0.00038 -0.00026 0.00016 -0.00009 1.98423 A9 1.88977 0.00020 -0.00026 -0.00004 -0.00030 1.88947 A10 1.76386 -0.00065 -0.00010 0.00002 -0.00008 1.76378 A11 1.90142 0.00032 -0.00032 -0.00019 -0.00051 1.90091 A12 1.91786 0.00125 0.00035 -0.00012 0.00023 1.91809 A13 2.06713 -0.00358 -0.00064 0.00003 -0.00061 2.06652 A14 1.98823 -0.00004 0.00126 -0.00008 0.00118 1.98941 A15 1.88957 -0.00026 -0.00044 -0.00007 -0.00050 1.88907 A16 1.86954 0.00035 -0.00002 -0.00010 -0.00011 1.86943 A17 1.90728 -0.00048 -0.00096 -0.00039 -0.00133 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0.00096 0.00467 -0.84964 D126 -2.92291 -0.00037 0.00381 0.00126 0.00508 -2.91784 D127 -2.78195 0.00051 0.00460 0.00092 0.00552 -2.77643 D128 1.37731 0.00068 0.00416 0.00086 0.00502 1.38234 D129 -0.69129 0.00003 0.00427 0.00116 0.00543 -0.68586 D130 -0.73402 0.00056 0.00392 0.00122 0.00514 -0.72888 D131 -2.85794 0.00074 0.00348 0.00116 0.00464 -2.85330 D132 1.35665 0.00009 0.00359 0.00146 0.00504 1.36169 D133 1.15616 0.00032 -0.00022 0.00032 0.00010 1.15626 D134 -3.03465 0.00008 -0.00004 0.00018 0.00014 -3.03451 D135 -0.96366 0.00016 -0.00009 0.00003 -0.00006 -0.96372 D136 -3.02547 0.00019 0.00018 0.00026 0.00044 -3.02502 D137 -0.93309 -0.00005 0.00036 0.00013 0.00049 -0.93260 D138 1.13790 0.00004 0.00031 -0.00002 0.00029 1.13819 D139 -0.89620 0.00013 -0.00012 0.00045 0.00033 -0.89587 D140 1.19618 -0.00011 0.00006 0.00031 0.00037 1.19654 D141 -3.01602 -0.00002 0.00001 0.00016 0.00017 -3.01585 D142 2.99494 -0.00006 -0.00185 0.00020 -0.00165 2.99329 D143 0.87073 0.00008 -0.00223 0.00026 -0.00197 0.86876 D144 -1.23047 0.00004 -0.00184 0.00019 -0.00166 -1.23213 D145 -3.04419 -0.00037 0.00023 0.00021 0.00044 -3.04375 D146 1.14128 -0.00012 0.00045 0.00024 0.00069 1.14197 D147 -0.95863 -0.00033 0.00026 0.00037 0.00063 -0.95800 D148 -0.94496 -0.00000 0.00072 0.00020 0.00092 -0.94404 D149 -3.04267 0.00024 0.00095 0.00022 0.00117 -3.04150 D150 1.14060 0.00004 0.00075 0.00036 0.00111 1.14171 D151 1.18127 -0.00020 0.00078 0.00027 0.00105 1.18232 D152 -0.91644 0.00005 0.00101 0.00029 0.00130 -0.91514 D153 -3.01635 -0.00016 0.00081 0.00043 0.00124 -3.01512 D154 2.96586 -0.00058 -0.00255 -0.00075 -0.00330 2.96255 D155 -1.12336 -0.00079 -0.00212 -0.00094 -0.00306 -1.12642 D156 0.88967 -0.00066 -0.00288 -0.00078 -0.00366 0.88601 D157 0.90897 0.00043 -0.00285 -0.00070 -0.00355 0.90542 D158 3.10295 0.00023 -0.00242 -0.00089 -0.00331 3.09964 D159 -1.16721 0.00035 -0.00318 -0.00073 -0.00391 -1.17112 D160 -1.19670 0.00007 -0.00252 -0.00087 -0.00339 -1.20009 D161 0.99727 -0.00013 -0.00209 -0.00106 -0.00315 0.99412 D162 3.01031 -0.00001 -0.00286 -0.00090 -0.00375 3.00655 D163 0.98121 -0.00013 -0.00284 -0.00089 -0.00372 0.97748 D164 3.07764 -0.00014 -0.00346 -0.00096 -0.00442 3.07322 D165 -1.12810 -0.00028 -0.00266 -0.00101 -0.00367 -1.13178 D166 -1.05859 -0.00020 -0.00163 -0.00072 -0.00234 -1.06094 D167 3.03107 -0.00089 -0.00142 -0.00060 -0.00201 3.02906 D168 1.02344 -0.00013 -0.00171 -0.00072 -0.00243 1.02100 D169 3.09965 -0.00008 -0.00135 -0.00029 -0.00164 3.09801 D170 0.90613 -0.00077 -0.00114 -0.00017 -0.00131 0.90482 D171 -1.10151 -0.00001 -0.00144 -0.00029 -0.00173 -1.10324 D172 0.96374 0.00007 -0.00142 -0.00063 -0.00205 0.96169 D173 -1.22978 -0.00062 -0.00121 -0.00051 -0.00172 -1.23150 D174 3.04577 0.00013 -0.00151 -0.00063 -0.00214 3.04363 D175 -2.78587 -0.00023 -0.00357 0.00218 -0.00139 -2.78725 D176 -0.68256 0.00013 -0.00393 0.00178 -0.00215 -0.68471 D177 1.43539 0.00004 -0.00402 0.00222 -0.00180 1.43358 D178 -1.52624 -0.00019 0.01222 0.00209 0.01431 -1.51193 D179 2.70669 0.00014 0.01263 0.00226 0.01489 2.72158 D180 0.64193 0.00004 0.01251 0.00237 0.01488 0.65681 D181 -2.75191 0.00130 0.01122 0.00481 0.01603 -2.73588 D182 -0.64736 0.00047 0.01118 0.00482 0.01600 -0.63136 D183 1.44540 0.00130 0.01081 0.00447 0.01528 1.46068 D184 1.01240 -0.00033 0.00137 0.00019 0.00156 1.01396 D185 -3.09975 0.00043 0.00072 -0.00010 0.00061 -3.09914 D186 -1.06047 -0.00013 0.00121 0.00010 0.00131 -1.05916 D187 0.92271 0.00040 -0.00173 0.00001 -0.00172 0.92099 D188 3.03674 0.00018 -0.00170 0.00009 -0.00161 3.03513 D189 -1.21770 0.00005 -0.00145 0.00021 -0.00124 -1.21893 D190 -1.20371 0.00000 -0.00136 0.00015 -0.00121 -1.20492 D191 0.91032 -0.00022 -0.00133 0.00023 -0.00110 0.90921 D192 2.93906 -0.00035 -0.00107 0.00035 -0.00073 2.93834 D193 3.02443 0.00045 -0.00161 -0.00012 -0.00173 3.02270 D194 -1.14473 0.00023 -0.00158 -0.00004 -0.00162 -1.14635 D195 0.88402 0.00010 -0.00133 0.00008 -0.00125 0.88277 D196 -0.87028 -0.00032 0.00327 0.00068 0.00396 -0.86632 D197 -3.06001 0.00057 0.00320 0.00112 0.00432 -3.05569 D198 1.16344 0.00056 0.00302 0.00071 0.00373 1.16717 D199 -3.06859 -0.00099 0.00253 0.00088 0.00341 -3.06518 D200 1.02486 -0.00010 0.00246 0.00132 0.00377 1.02864 D201 -1.03488 -0.00012 0.00227 0.00091 0.00318 -1.03169 D202 1.20160 -0.00048 0.00396 0.00092 0.00488 1.20648 D203 -0.98813 0.00041 0.00389 0.00136 0.00525 -0.98289 D204 -3.04787 0.00039 0.00371 0.00095 0.00466 -3.04321 D205 -1.32897 -0.00020 0.02310 0.00432 0.02743 -1.30154 D206 0.85830 0.00001 0.02435 0.00429 0.02863 0.88693 D207 2.90853 -0.00026 0.02323 0.00411 0.02734 2.93587 D208 -0.94060 -0.00020 0.00037 0.00019 0.00056 -0.94003 D209 -3.13432 -0.00095 -0.00017 0.00012 -0.00005 -3.13437 D210 1.09566 -0.00039 -0.00002 -0.00003 -0.00004 1.09561 D211 -3.00158 0.00030 0.00041 0.00021 0.00061 -3.00096 D212 1.08788 -0.00045 -0.00013 0.00013 0.00000 1.08788 D213 -0.96533 0.00011 0.00002 -0.00001 0.00001 -0.96532 D214 1.17943 0.00018 0.00043 0.00027 0.00070 1.18013 D215 -1.01429 -0.00057 -0.00011 0.00019 0.00009 -1.01421 D216 -3.06750 -0.00001 0.00004 0.00005 0.00009 -3.06741 D217 1.25769 -0.00058 0.00216 0.00016 0.00232 1.26001 D218 -0.85744 -0.00013 0.00189 0.00011 0.00201 -0.85543 D219 -2.93082 -0.00014 0.00199 0.00017 0.00216 -2.92867 D220 -2.92467 -0.00034 0.00209 0.00026 0.00235 -2.92232 D221 1.24339 0.00011 0.00182 0.00021 0.00203 1.24542 D222 -0.83000 0.00010 0.00192 0.00027 0.00218 -0.82781 D223 -0.82682 -0.00045 0.00161 0.00023 0.00183 -0.82498 D224 -2.94194 -0.00001 0.00134 0.00018 0.00152 -2.94043 D225 1.26786 -0.00002 0.00143 0.00023 0.00167 1.26952 D226 1.01499 -0.00017 0.00206 0.00057 0.00263 1.01762 D227 -3.08616 -0.00048 0.00205 0.00066 0.00271 -3.08345 D228 -1.01695 -0.00007 0.00226 0.00074 0.00300 -1.01394 D229 -3.09790 -0.00025 0.00167 0.00052 0.00218 -3.09572 D230 -0.91587 -0.00056 0.00165 0.00061 0.00227 -0.91361 D231 1.15334 -0.00014 0.00187 0.00069 0.00256 1.15590 D232 -1.05899 -0.00014 0.00236 0.00058 0.00294 -1.05606 D233 1.12304 -0.00045 0.00235 0.00067 0.00302 1.12606 D234 -3.09093 -0.00003 0.00256 0.00076 0.00332 -3.08762 D235 1.41003 0.00017 0.00575 -0.00050 0.00525 1.41528 D236 -0.74704 0.00059 0.00629 -0.00028 0.00600 -0.74104 D237 -2.82844 -0.00004 0.00572 -0.00037 0.00536 -2.82308 D238 -0.99545 0.00045 -0.00096 -0.00029 -0.00124 -0.99670 D239 1.10401 -0.00024 -0.00056 -0.00061 -0.00117 1.10284 D240 -3.08391 0.00011 -0.00118 -0.00014 -0.00131 -3.08523 D241 3.06278 -0.00051 -0.00020 -0.00088 -0.00108 3.06170 D242 0.98924 0.00023 -0.00037 -0.00116 -0.00152 0.98772 D243 -1.11331 -0.00013 -0.00046 -0.00112 -0.00158 -1.11490 D244 0.89623 -0.00010 -0.00157 -0.00020 -0.00177 0.89446 D245 -1.27514 0.00029 -0.00172 -0.00007 -0.00178 -1.27693 D246 2.93195 0.00002 -0.00156 -0.00010 -0.00166 2.93029 D247 3.09047 0.00058 -0.00204 -0.00064 -0.00268 3.08779 D248 0.91910 0.00097 -0.00219 -0.00051 -0.00269 0.91640 D249 -1.15699 0.00070 -0.00203 -0.00054 -0.00257 -1.15956 D250 -1.16090 -0.00035 -0.00151 -0.00045 -0.00196 -1.16287 D251 2.95091 0.00004 -0.00166 -0.00032 -0.00198 2.94893 D252 0.87482 -0.00023 -0.00150 -0.00035 -0.00185 0.87297 D253 1.51522 -0.00139 0.00801 0.00214 0.01015 1.52537 D254 -0.66610 -0.00097 0.00773 0.00234 0.01007 -0.65602 D255 -2.69169 -0.00103 0.00781 0.00247 0.01028 -2.68142 D256 1.83605 -0.00042 0.00205 0.00011 0.00216 1.83821 D257 -0.30952 -0.00051 0.00206 0.00009 0.00215 -0.30737 D258 -2.38817 -0.00091 0.00197 0.00014 0.00211 -2.38606 D259 -2.98452 0.00019 0.01264 0.00306 0.01570 -2.96882 D260 -0.88414 -0.00047 0.01279 0.00313 0.01591 -0.86823 D261 1.22263 0.00025 0.01249 0.00298 0.01547 1.23810 D262 1.05677 0.00025 -0.00022 -0.00038 -0.00060 1.05618 D263 -3.06378 0.00024 -0.00002 -0.00057 -0.00059 -3.06437 D264 -0.98720 0.00032 0.00025 -0.00085 -0.00059 -0.98779 Item Value Threshold Converged? Maximum Force 0.003956 0.002500 NO RMS Force 0.000721 0.001667 YES Maximum Displacement 0.051161 0.010000 NO RMS Displacement 0.008657 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083528 0.708105 -1.611890 2 6 0 0.714041 -0.614665 -1.478956 3 8 0 -0.869027 0.769490 -0.412076 4 6 0 0.807018 1.951276 -1.753885 5 8 0 1.967128 -0.639263 -2.191176 6 6 0 0.002986 -1.827344 -2.092680 7 6 0 -1.900702 1.703982 -0.342184 8 6 0 2.070123 1.719412 -2.583119 9 8 0 0.030779 2.991943 -2.358804 10 6 0 2.806471 0.478875 -2.089820 11 8 0 -1.302138 -2.066200 -1.589285 12 8 0 -2.931417 1.031661 0.381441 13 6 0 -1.484628 3.022322 0.379415 14 8 0 2.883460 2.890201 -2.556254 15 8 0 3.219263 0.775319 -0.760025 16 6 0 -1.506255 -3.248839 -0.871228 17 6 0 -4.167113 1.736510 0.529790 18 6 0 -2.636045 3.548814 1.232744 19 8 0 -0.331097 2.805053 1.184863 20 6 0 4.018055 -0.208307 -0.083619 21 8 0 -1.235794 -3.141834 0.516690 22 6 0 -2.969761 -3.668021 -1.079492 23 6 0 -3.969609 3.265442 0.554486 24 6 0 -5.200667 1.279028 -0.496330 25 8 0 -2.430497 4.937776 1.441438 26 6 0 3.762719 -0.019244 1.423800 27 6 0 5.505787 -0.014420 -0.412348 28 6 0 -2.061777 -2.218207 1.255906 29 6 0 -3.864406 -2.622004 -0.419823 30 8 0 -3.251041 -3.802883 -2.456465 31 8 0 -4.979517 3.910966 1.335659 32 8 0 -5.649031 -0.014702 -0.108037 33 8 0 4.629705 -0.884767 2.181382 34 6 0 2.336562 -0.329758 1.854392 35 6 0 6.391085 -0.888283 0.494186 36 8 0 5.784409 -0.236827 -1.792036 37 6 0 -3.560601 -2.561992 1.077901 38 6 0 -1.665582 -2.341181 2.713353 39 8 0 -5.249436 -2.876718 -0.707337 40 6 0 6.002160 -0.714663 1.965962 41 8 0 1.974142 -1.621248 1.398254 42 8 0 7.770454 -0.643602 0.285901 43 8 0 -4.398880 -1.668633 1.783161 44 8 0 -0.374210 -1.746410 2.916901 45 8 0 6.477453 0.570374 2.349162 46 1 0 -0.751066 0.667768 -2.485901 47 1 0 0.905782 -0.793438 -0.419158 48 1 0 1.110881 2.247308 -0.743517 49 1 0 0.642604 -2.703837 -1.935895 50 1 0 -0.085267 -1.663006 -3.174389 51 1 0 -2.254142 1.959625 -1.354708 52 1 0 1.798235 1.560763 -3.631583 53 1 0 0.656134 3.723728 -2.500422 54 1 0 3.678309 0.245220 -2.704557 55 1 0 -1.266701 3.763125 -0.399608 56 1 0 3.371673 2.846986 -1.714970 57 1 0 -0.826168 -4.034942 -1.221240 58 1 0 -4.539202 1.455934 1.521358 59 1 0 -2.622317 3.005593 2.191014 60 1 0 -0.155664 3.655792 1.620493 61 1 0 3.684805 -1.211182 -0.373031 62 1 0 -3.105973 -4.632761 -0.558588 63 1 0 -3.956835 3.690989 -0.461582 64 1 0 -4.751040 1.268235 -1.498938 65 1 0 -6.048323 1.985169 -0.511686 66 1 0 -3.243980 5.261098 1.865416 67 1 0 3.976241 1.028306 1.680582 68 1 0 5.759807 1.036696 -0.237802 69 1 0 -1.884761 -1.193607 0.912082 70 1 0 -3.653158 -1.649100 -0.871048 71 1 0 -4.219341 -3.738652 -2.524676 72 1 0 -5.748462 4.084665 0.773346 73 1 0 -6.007978 -0.507629 -0.860822 74 1 0 2.300570 -0.268600 2.953186 75 1 0 1.670017 0.448171 1.456060 76 1 0 6.210169 -1.945135 0.248080 77 1 0 5.755143 -1.194636 -1.953084 78 1 0 -3.727113 -3.568650 1.501923 79 1 0 -1.648349 -3.404066 2.992916 80 1 0 -2.416930 -1.820390 3.318458 81 1 0 -5.552873 -3.567412 -0.093202 82 1 0 6.482606 -1.490138 2.576342 83 1 0 1.081630 -1.811654 1.757507 84 1 0 8.017467 0.092349 0.867657 85 1 0 -4.816188 -1.062378 1.138147 86 1 0 -0.079482 -1.976549 3.810772 87 1 0 6.303581 0.671673 3.298850 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1013450 0.0472996 0.0410861 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.1302381829 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33447665 A.U. after 10 cycles Convg = 0.2038D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004042670 RMS 0.000738034 Step number 86 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 9.14D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -178.73589 0.00097 0.00186 0.00227 0.00252 Eigenvalues --- 0.00319 0.00347 0.00404 0.00434 0.00486 Eigenvalues --- 0.00523 0.00554 0.00660 0.00730 0.00755 Eigenvalues --- 0.00835 0.00965 0.01033 0.01073 0.01147 Eigenvalues --- 0.01189 0.01239 0.01315 0.01326 0.01372 Eigenvalues --- 0.01402 0.01441 0.01486 0.01546 0.01799 Eigenvalues --- 0.01899 0.02342 0.02537 0.02649 0.02753 Eigenvalues --- 0.02950 0.03017 0.03086 0.03179 0.03326 Eigenvalues --- 0.03442 0.03662 0.04130 0.04245 0.04283 Eigenvalues --- 0.04371 0.04493 0.04529 0.04542 0.04627 Eigenvalues --- 0.04655 0.04709 0.04774 0.04845 0.04862 Eigenvalues --- 0.04929 0.04944 0.05048 0.05059 0.05123 Eigenvalues --- 0.05215 0.05261 0.05284 0.05289 0.05467 Eigenvalues --- 0.05552 0.05641 0.05660 0.05772 0.05839 Eigenvalues --- 0.05903 0.05986 0.06003 0.06069 0.06124 Eigenvalues --- 0.06223 0.06302 0.06381 0.06482 0.06509 Eigenvalues --- 0.06578 0.06710 0.06756 0.06870 0.06928 Eigenvalues --- 0.06977 0.07048 0.07130 0.07169 0.07302 Eigenvalues --- 0.07329 0.07404 0.07574 0.07696 0.08058 Eigenvalues --- 0.08148 0.08373 0.08643 0.08983 0.09089 Eigenvalues --- 0.09411 0.09765 0.10197 0.10487 0.10878 Eigenvalues --- 0.10917 0.11147 0.11254 0.11425 0.11672 Eigenvalues --- 0.11789 0.12107 0.12648 0.13229 0.13701 Eigenvalues --- 0.13852 0.13908 0.14045 0.14867 0.15042 Eigenvalues --- 0.15628 0.15866 0.15969 0.16011 0.16025 Eigenvalues --- 0.16037 0.16099 0.16124 0.16220 0.16341 Eigenvalues --- 0.16417 0.16578 0.16612 0.16857 0.17046 Eigenvalues --- 0.17137 0.17408 0.17626 0.18064 0.18147 Eigenvalues --- 0.18551 0.18952 0.18994 0.19159 0.19502 Eigenvalues --- 0.19838 0.19914 0.20123 0.20316 0.20916 Eigenvalues --- 0.21049 0.21606 0.22239 0.22376 0.22545 Eigenvalues --- 0.23778 0.23898 0.24562 0.25510 0.25636 Eigenvalues --- 0.26102 0.26189 0.26613 0.26781 0.26943 Eigenvalues --- 0.27025 0.27141 0.27153 0.27470 0.27722 Eigenvalues --- 0.27823 0.27910 0.28332 0.28534 0.29158 Eigenvalues --- 0.29204 0.29626 0.31856 0.32253 0.33890 Eigenvalues --- 0.34030 0.34189 0.34217 0.34260 0.34270 Eigenvalues --- 0.34295 0.34318 0.34328 0.34337 0.34373 Eigenvalues --- 0.34395 0.34415 0.34432 0.34478 0.34502 Eigenvalues --- 0.34537 0.34546 0.34582 0.34604 0.34627 Eigenvalues --- 0.34640 0.34687 0.34761 0.34802 0.34914 Eigenvalues --- 0.34925 0.35304 0.36206 0.36653 0.37691 Eigenvalues --- 0.37831 0.37990 0.38090 0.38561 0.38870 Eigenvalues --- 0.39080 0.39133 0.39742 0.40051 0.40684 Eigenvalues --- 0.41014 0.41215 0.41280 0.41416 0.41719 Eigenvalues --- 0.41846 0.42121 0.42220 0.42398 0.42750 Eigenvalues --- 0.43225 0.43924 0.44926 0.46534 0.48967 Eigenvalues --- 0.50222 0.51046 0.51101 0.51174 0.51245 Eigenvalues --- 0.51345 0.51389 0.51420 0.51467 0.51486 Eigenvalues --- 0.51605 0.51812 0.52208 0.53604 0.55537 Eigenvalues --- 0.69498 0.84371 2.49489 6.61554 11.12583 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 178.735890 Eigenvector: 1 R1 0.03332 R2 -0.03404 R3 0.01312 R4 0.01723 R5 -0.00601 R6 0.03243 R7 0.01316 R8 -0.01342 R9 -0.02675 R10 -0.01330 R11 0.01820 R12 0.06091 R13 -0.02550 R14 0.00624 R15 0.00365 R16 0.03298 R17 0.00728 R18 -0.01496 R19 -0.06921 R20 -0.02692 R21 0.00940 R22 0.00612 R23 0.03692 R24 -0.02024 R25 0.09687 R26 0.03571 R27 0.04021 R28 -0.00875 R29 0.01258 R30 -0.00329 R31 0.02565 R32 -0.08430 R33 0.01108 R34 -0.01042 R35 -0.01917 R36 -0.01955 R37 0.01730 R38 0.03933 R39 0.00518 R40 -0.01158 R41 -0.00467 R42 0.04529 R43 0.07306 R44 0.00744 R45 -0.04900 R46 0.03476 R47 0.00434 R48 -0.00661 R49 -0.00538 R50 -0.01264 R51 0.01428 R52 0.00411 R53 -0.02488 R54 -0.00074 R55 -0.01892 R56 -0.00660 R57 0.00223 R58 0.01383 R59 -0.02242 R60 0.00746 R61 0.02460 R62 -0.02767 R63 -0.01695 R64 0.02993 R65 0.04353 R66 -0.01194 R67 0.00490 R68 -0.00324 R69 0.01599 R70 -0.01862 R71 -0.05670 R72 0.01140 R73 -0.00530 R74 0.03090 R75 -0.14926 R76 -0.03648 R77 -0.00805 R78 -0.06139 R79 0.01705 R80 -0.07269 R81 0.01297 R82 0.00659 R83 -0.04017 R84 0.02344 R85 -0.01594 R86 -0.02592 R87 0.10962 R88 0.00363 R89 -0.00703 R90 -0.01364 A1 0.11161 A2 -0.00072 A3 -0.01168 A4 -0.09011 A5 0.01112 A6 -0.01770 A7 -0.03737 A8 -0.01577 A9 0.02147 A10 -0.03273 A11 0.00359 A12 0.06262 A13 -0.23831 A14 -0.00206 A15 -0.01756 A16 0.01893 A17 -0.01750 A18 0.02031 A19 -0.00138 A20 0.04219 A21 0.06805 A22 0.03839 A23 -0.09430 A24 -0.04098 A25 0.01892 A26 0.00497 A27 0.07849 A28 -0.02823 A29 -0.02239 A30 -0.01615 A31 0.00987 A32 -0.01844 A33 0.01889 A34 0.00017 A35 -0.02461 A36 -0.02298 A37 0.00915 A38 0.01864 A39 -0.00803 A40 -0.03825 A41 0.16776 A42 -0.01000 A43 -0.13768 A44 0.01627 A45 0.00728 A46 -0.13515 A47 -0.01548 A48 0.00450 A49 -0.01395 A50 0.00509 A51 0.04100 A52 -0.03159 A53 -0.00668 A54 -0.02418 A55 0.24101 A56 0.02908 A57 0.00412 A58 -0.03572 A59 0.01177 A60 -0.01357 A61 0.00407 A62 0.01805 A63 -0.13811 A64 0.05166 A65 0.13788 A66 -0.05194 A67 -0.02161 A68 -0.00987 A69 -0.00365 A70 0.01093 A71 0.00390 A72 0.00548 A73 -0.00658 A74 -0.00345 A75 -0.07178 A76 0.07034 A77 0.00376 A78 -0.03129 A79 0.04795 A80 -0.02047 A81 0.00001 A82 0.01404 A83 -0.01065 A84 -0.00112 A85 0.00588 A86 0.00090 A87 -0.00877 A88 -0.02113 A89 -0.01512 A90 0.02033 A91 0.02913 A92 -0.00735 A93 -0.00566 A94 -0.13861 A95 0.00724 A96 0.06048 A97 0.05908 A98 0.01670 A99 -0.00290 A100 0.01856 A101 0.01532 A102 0.09646 A103 -0.03494 A104 -0.06745 A105 0.00944 A106 -0.02070 A107 0.00279 A108 0.05245 A109 -0.01361 A110 -0.04345 A111 0.01082 A112 -0.01000 A113 0.02655 A114 -0.06913 A115 0.01873 A116 0.04831 A117 -0.01985 A118 -0.00477 A119 -0.04545 A120 -0.01425 A121 0.01187 A122 0.06723 A123 0.01632 A124 -0.03546 A125 -0.00555 A126 0.01246 A127 0.15215 A128 0.01459 A129 0.03099 A130 -0.04903 A131 0.00934 A132 -0.00335 A133 0.00448 A134 0.00509 A135 -0.02720 A136 0.09058 A137 -0.00477 A138 -0.07667 A139 0.05884 A140 -0.04102 A141 -0.01702 A142 -0.01369 A143 -0.04233 A144 0.00270 A145 0.06559 A146 -0.00436 A147 -0.00918 A148 -0.10573 A149 0.00374 A150 0.01495 A151 0.02488 A152 0.06600 A153 -0.00414 A154 0.07336 A155 0.03515 A156 -0.01358 A157 -0.01554 A158 -0.04335 A159 0.01136 A160 0.02893 A161 -0.00363 A162 -0.23483 A163 0.03063 A164 0.05093 A165 0.04681 D1 0.05811 D2 0.13889 D3 0.05358 D4 0.02121 D5 0.10199 D6 0.01668 D7 -0.01090 D8 0.06988 D9 -0.01544 D10 -0.02312 D11 -0.04211 D12 0.02855 D13 0.00982 D14 -0.02669 D15 -0.02735 D16 0.08948 D17 0.05296 D18 0.05231 D19 0.03812 D20 0.00161 D21 0.00096 D22 -0.01413 D23 -0.07529 D24 -0.01906 D25 -0.07203 D26 -0.09495 D27 -0.07190 D28 0.00300 D29 -0.01993 D30 0.00312 D31 -0.00906 D32 -0.03199 D33 -0.00894 D34 0.08995 D35 0.10547 D36 0.04579 D37 -0.04943 D38 -0.03341 D39 -0.04187 D40 -0.01266 D41 0.00336 D42 -0.00510 D43 -0.01285 D44 0.00317 D45 -0.00529 D46 0.02088 D47 -0.00431 D48 0.00904 D49 -0.00593 D50 -0.09919 D51 0.00109 D52 -0.18668 D53 -0.11815 D54 -0.12367 D55 0.01801 D56 0.01281 D57 0.03974 D58 -0.08646 D59 -0.04106 D60 -0.05403 D61 -0.01629 D62 0.02911 D63 0.01615 D64 -0.02587 D65 0.01953 D66 0.00656 D67 0.01477 D68 -0.08114 D69 -0.01213 D70 0.01258 D71 -0.08332 D72 -0.01432 D73 0.02797 D74 -0.06794 D75 0.00106 D76 -0.00492 D77 -0.01330 D78 -0.02347 D79 0.03908 D80 -0.00345 D81 -0.06172 D82 -0.03395 D83 0.00293 D84 -0.01061 D85 0.00439 D86 0.09166 D87 0.02712 D88 -0.00231 D89 0.00144 D90 0.00519 D91 -0.01542 D92 -0.01168 D93 -0.00793 D94 -0.01219 D95 -0.00845 D96 -0.00469 D97 -0.00824 D98 0.01572 D99 -0.00180 D100 -0.09940 D101 -0.05756 D102 -0.08046 D103 0.04545 D104 0.01171 D105 0.00864 D106 -0.03153 D107 -0.02180 D108 -0.03917 D109 0.01441 D110 0.02414 D111 0.00678 D112 0.00709 D113 0.01682 D114 -0.00055 D115 -0.02089 D116 -0.03497 D117 -0.03138 D118 0.03735 D119 0.02326 D120 0.02686 D121 0.01970 D122 0.00562 D123 0.00922 D124 0.00729 D125 0.01691 D126 -0.02051 D127 0.02954 D128 0.03917 D129 0.00174 D130 0.03125 D131 0.04088 D132 0.00346 D133 0.01809 D134 0.00480 D135 0.01053 D136 0.00928 D137 -0.00400 D138 0.00173 D139 0.00723 D140 -0.00606 D141 -0.00032 D142 -0.00527 D143 0.00708 D144 0.00203 D145 -0.02057 D146 -0.01031 D147 -0.02125 D148 0.00286 D149 0.01312 D150 0.00218 D151 -0.01093 D152 -0.00067 D153 -0.01161 D154 -0.03386 D155 -0.04900 D156 -0.04026 D157 0.03048 D158 0.01534 D159 0.02408 D160 0.00450 D161 -0.01065 D162 -0.00191 D163 0.00274 D164 0.03407 D165 -0.00211 D166 0.00024 D167 -0.04309 D168 0.00054 D169 0.00038 D170 -0.04295 D171 0.00068 D172 0.00696 D173 -0.03638 D174 0.00725 D175 -0.01177 D176 0.00266 D177 0.00172 D178 -0.01057 D179 0.00567 D180 0.00084 D181 0.07420 D182 0.02887 D183 0.07476 D184 -0.02925 D185 0.05519 D186 -0.00150 D187 0.03371 D188 0.01804 D189 0.00268 D190 0.00108 D191 -0.01459 D192 -0.02995 D193 0.03649 D194 0.02082 D195 0.00546 D196 -0.02189 D197 0.03156 D198 0.03110 D199 -0.06005 D200 -0.00660 D201 -0.00706 D202 -0.03016 D203 0.02329 D204 0.02283 D205 -0.01311 D206 -0.00264 D207 -0.01768 D208 -0.01733 D209 -0.06198 D210 -0.02818 D211 0.02145 D212 -0.02320 D213 0.01060 D214 0.00994 D215 -0.03471 D216 -0.00091 D217 -0.04429 D218 -0.01149 D219 -0.01726 D220 -0.02659 D221 0.00620 D222 0.00044 D223 -0.02390 D224 0.00890 D225 0.00313 D226 -0.00936 D227 -0.02839 D228 -0.00299 D229 -0.01404 D230 -0.03307 D231 -0.00767 D232 -0.00650 D233 -0.02553 D234 -0.00013 D235 0.01233 D236 0.03320 D237 -0.00093 D238 0.03105 D239 -0.00971 D240 0.00798 D241 -0.03759 D242 0.00541 D243 -0.00186 D244 -0.00827 D245 0.01685 D246 0.00139 D247 0.03224 D248 0.05736 D249 0.04190 D250 -0.02251 D251 0.00261 D252 -0.01285 D253 -0.08349 D254 -0.05783 D255 -0.06322 D256 -0.02816 D257 -0.02715 D258 -0.05454 D259 0.01109 D260 -0.03651 D261 0.01728 D262 0.01147 D263 0.01626 D264 0.02016 DIIS coeff's: 1.61267 -0.46396 -0.63429 0.52031 -0.14410 DIIS coeff's: 0.07438 0.15670 -0.19139 0.11906 -0.03725 DIIS coeff's: 0.02570 -0.01663 -0.02138 0.00922 -0.01209 DIIS coeff's: 0.01365 -0.00326 -0.00735 Cosine: 0.925 > 0.000 Length: 1.473 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00456569 RMS(Int)= 0.00001263 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92969 0.00039 0.00017 -0.00003 0.00013 2.92982 R2 2.71249 -0.00054 0.00015 0.00000 0.00016 2.71264 R3 2.90226 0.00017 -0.00041 0.00020 -0.00021 2.90205 R4 2.07967 0.00029 -0.00002 -0.00004 -0.00006 2.07961 R5 2.72415 0.00017 -0.00001 -0.00005 -0.00006 2.72409 R6 2.89865 0.00055 -0.00007 -0.00006 -0.00013 2.89852 R7 2.06309 0.00025 -0.00002 0.00002 -0.00000 2.06309 R8 2.63379 -0.00028 0.00034 -0.00002 0.00032 2.63411 R9 2.88876 -0.00046 0.00010 0.00004 0.00014 2.88891 R10 2.70664 -0.00040 -0.00014 -0.00005 -0.00019 2.70645 R11 2.07079 0.00033 0.00010 -0.00002 0.00007 2.07086 R12 2.64899 0.00116 -0.00009 0.00002 -0.00007 2.64892 R13 2.68169 -0.00010 0.00023 -0.00005 0.00018 2.68186 R14 2.07176 0.00009 -0.00007 0.00002 -0.00005 2.07170 R15 2.07430 0.00008 0.00003 0.00001 0.00003 2.07434 R16 2.69776 0.00050 -0.00006 -0.00006 -0.00013 2.69763 R17 2.94691 0.00010 -0.00032 -0.00010 -0.00042 2.94649 R18 2.08340 -0.00025 0.00007 -0.00001 0.00006 2.08346 R19 2.88113 -0.00110 -0.00030 0.00013 -0.00017 2.88095 R20 2.69442 -0.00034 0.00019 0.00005 0.00024 2.69466 R21 2.06869 0.00015 -0.00006 0.00001 -0.00004 2.06864 R22 1.83861 0.00025 0.00031 -0.00010 0.00021 1.83882 R23 2.69021 0.00049 0.00007 0.00000 0.00007 2.69028 R24 2.06370 -0.00034 0.00002 0.00002 0.00004 2.06374 R25 2.64285 0.00172 -0.00028 -0.00002 -0.00030 2.64255 R26 2.70288 0.00058 0.00019 0.00017 0.00036 2.70324 R27 2.88524 0.00077 0.00003 0.00007 0.00010 2.88534 R28 2.69018 -0.00017 0.00009 -0.00006 0.00003 2.69021 R29 2.07281 0.00022 -0.00003 -0.00001 -0.00003 2.07278 R30 1.83992 -0.00009 0.00006 -0.00008 -0.00002 1.83990 R31 2.71432 0.00045 0.00001 0.00014 0.00015 2.71446 R32 2.67976 -0.00116 0.00020 0.00003 0.00023 2.67999 R33 2.90363 0.00032 0.00008 0.00012 0.00020 2.90383 R34 2.07266 -0.00019 0.00001 0.00000 0.00002 2.07268 R35 2.91364 -0.00037 -0.00006 -0.00007 -0.00013 2.91351 R36 2.88482 -0.00038 0.00019 -0.00005 0.00015 2.88496 R37 2.07042 0.00031 -0.00001 0.00001 0.00000 2.07042 R38 2.87755 0.00072 -0.00014 0.00008 -0.00006 2.87749 R39 2.68249 0.00008 -0.00001 -0.00003 -0.00005 2.68244 R40 2.08175 -0.00021 0.00006 -0.00004 0.00002 2.08178 R41 1.83635 -0.00009 -0.00003 -0.00001 -0.00003 1.83632 R42 2.91119 0.00054 -0.00020 0.00013 -0.00007 2.91112 R43 2.90244 0.00125 -0.00026 -0.00006 -0.00031 2.90212 R44 2.07059 0.00013 0.00005 -0.00002 0.00003 2.07061 R45 2.72656 -0.00048 0.00018 -0.00002 0.00016 2.72672 R46 2.88436 0.00052 -0.00006 -0.00006 -0.00012 2.88423 R47 2.66804 0.00011 -0.00003 0.00002 -0.00000 2.66803 R48 2.08780 -0.00014 -0.00005 -0.00004 -0.00009 2.08771 R49 2.70359 -0.00007 -0.00012 0.00004 -0.00008 2.70352 R50 2.08183 -0.00022 0.00005 0.00001 0.00006 2.08189 R51 2.68949 0.00023 -0.00030 0.00005 -0.00025 2.68923 R52 2.07655 0.00008 0.00001 -0.00003 -0.00002 2.07654 R53 2.08504 -0.00042 0.00010 0.00001 0.00011 2.08515 R54 1.83804 -0.00001 -0.00001 -0.00000 -0.00002 1.83803 R55 2.72194 -0.00034 0.00005 -0.00004 0.00001 2.72195 R56 2.87571 -0.00041 -0.00014 0.00003 -0.00011 2.87560 R57 2.07774 0.00004 -0.00005 0.00001 -0.00003 2.07771 R58 2.90870 0.00028 0.00017 0.00003 0.00020 2.90890 R59 2.69287 -0.00032 0.00015 0.00012 0.00028 2.69314 R60 2.06995 0.00013 -0.00010 0.00000 -0.00010 2.06985 R61 2.92532 0.00036 -0.00015 0.00007 -0.00009 2.92524 R62 2.86357 -0.00040 0.00001 -0.00001 0.00001 2.86358 R63 2.06953 -0.00029 0.00011 -0.00000 0.00011 2.06964 R64 2.89016 0.00038 0.00009 -0.00003 0.00006 2.89021 R65 2.71612 0.00074 0.00018 0.00005 0.00023 2.71635 R66 2.06558 -0.00021 0.00000 -0.00001 -0.00001 2.06557 R67 1.83837 0.00008 -0.00005 0.00001 -0.00004 1.83833 R68 1.82986 -0.00006 0.00004 0.00001 0.00004 1.82990 R69 1.83070 0.00020 0.00010 -0.00000 0.00010 1.83080 R70 2.64492 -0.00024 0.00010 0.00009 0.00019 2.64512 R71 2.67739 -0.00104 0.00016 0.00001 0.00018 2.67756 R72 2.08075 0.00020 -0.00007 -0.00004 -0.00011 2.08063 R73 2.07709 -0.00009 0.00005 -0.00002 0.00002 2.07711 R74 2.89537 0.00059 -0.00002 0.00012 0.00010 2.89547 R75 2.67642 -0.00259 -0.00002 0.00011 0.00009 2.67651 R76 2.07890 -0.00066 0.00002 -0.00002 -0.00000 2.07890 R77 1.83624 -0.00016 0.00010 -0.00006 0.00003 1.83627 R78 2.67127 -0.00108 -0.00012 -0.00005 -0.00017 2.67110 R79 2.08803 0.00030 0.00001 -0.00003 -0.00002 2.08800 R80 2.71413 -0.00147 0.00025 0.00002 0.00027 2.71440 R81 2.07713 0.00022 -0.00007 -0.00002 -0.00009 2.07704 R82 2.07173 0.00012 -0.00004 0.00003 -0.00001 2.07172 R83 1.83828 -0.00073 0.00001 -0.00001 -0.00000 1.83828 R84 2.68851 0.00031 -0.00013 -0.00008 -0.00021 2.68829 R85 2.07419 -0.00028 0.00006 0.00001 0.00007 2.07425 R86 1.85337 -0.00053 -0.00001 0.00001 0.00001 1.85338 R87 1.83321 0.00192 -0.00012 -0.00001 -0.00013 1.83308 R88 1.84936 0.00005 0.00012 0.00004 0.00016 1.84952 R89 1.83102 -0.00013 -0.00002 0.00000 -0.00002 1.83100 R90 1.83450 -0.00023 0.00000 0.00003 0.00003 1.83453 A1 1.81970 0.00161 -0.00007 -0.00004 -0.00011 1.81960 A2 1.98260 0.00005 -0.00023 -0.00002 -0.00026 1.98234 A3 1.92717 -0.00021 0.00008 -0.00002 0.00007 1.92724 A4 1.93905 -0.00130 0.00013 0.00010 0.00024 1.93928 A5 1.91078 0.00023 -0.00012 0.00002 -0.00010 1.91068 A6 1.88385 -0.00034 0.00020 -0.00005 0.00016 1.88400 A7 2.00357 -0.00067 0.00054 -0.00011 0.00041 2.00398 A8 1.98423 -0.00044 0.00005 -0.00001 0.00004 1.98427 A9 1.88947 0.00026 -0.00020 0.00005 -0.00015 1.88932 A10 1.76378 -0.00060 -0.00020 -0.00000 -0.00020 1.76358 A11 1.90091 0.00026 -0.00038 0.00024 -0.00014 1.90077 A12 1.91809 0.00125 0.00018 -0.00016 0.00002 1.91811 A13 2.06652 -0.00364 -0.00039 -0.00005 -0.00044 2.06608 A14 1.98941 -0.00010 0.00042 -0.00017 0.00024 1.98966 A15 1.88907 -0.00027 0.00050 -0.00012 0.00039 1.88945 A16 1.86943 0.00039 -0.00025 0.00027 0.00002 1.86945 A17 1.90594 -0.00035 -0.00072 -0.00002 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-0.84540 D126 -2.91784 -0.00038 0.00425 0.00038 0.00463 -2.91321 D127 -2.77643 0.00050 0.00439 0.00062 0.00500 -2.77143 D128 1.38234 0.00069 0.00426 0.00034 0.00460 1.38693 D129 -0.68586 0.00002 0.00456 0.00043 0.00499 -0.68087 D130 -0.72888 0.00057 0.00423 0.00067 0.00490 -0.72398 D131 -2.85330 0.00077 0.00410 0.00039 0.00449 -2.84880 D132 1.36169 0.00009 0.00440 0.00049 0.00489 1.36658 D133 1.15626 0.00032 -0.00010 -0.00029 -0.00039 1.15587 D134 -3.03451 0.00007 -0.00020 -0.00035 -0.00055 -3.03506 D135 -0.96372 0.00017 -0.00034 -0.00038 -0.00072 -0.96443 D136 -3.02502 0.00019 0.00017 -0.00017 -0.00000 -3.02503 D137 -0.93260 -0.00006 0.00007 -0.00024 -0.00016 -0.93277 D138 1.13819 0.00004 -0.00007 -0.00026 -0.00033 1.13786 D139 -0.89587 0.00014 0.00007 -0.00018 -0.00011 -0.89599 D140 1.19654 -0.00011 -0.00003 -0.00025 -0.00027 1.19627 D141 -3.01585 -0.00001 -0.00017 -0.00027 -0.00044 -3.01629 D142 2.99329 -0.00006 -0.00027 0.00028 0.00001 2.99329 D143 0.86876 0.00009 -0.00055 0.00008 -0.00047 0.86830 D144 -1.23213 0.00004 -0.00033 0.00010 -0.00022 -1.23235 D145 -3.04375 -0.00036 0.00035 -0.00022 0.00013 -3.04362 D146 1.14197 -0.00011 0.00042 -0.00020 0.00022 1.14219 D147 -0.95800 -0.00032 0.00038 -0.00008 0.00031 -0.95770 D148 -0.94404 0.00001 0.00050 -0.00008 0.00042 -0.94362 D149 -3.04150 0.00026 0.00057 -0.00006 0.00050 -3.04100 D150 1.14171 0.00005 0.00053 0.00006 0.00059 1.14230 D151 1.18232 -0.00021 0.00064 -0.00028 0.00036 1.18268 D152 -0.91514 0.00004 0.00071 -0.00026 0.00045 -0.91469 D153 -3.01512 -0.00017 0.00067 -0.00014 0.00053 -3.01458 D154 2.96255 -0.00057 -0.00160 0.00001 -0.00159 2.96097 D155 -1.12642 -0.00081 -0.00159 -0.00012 -0.00171 -1.12812 D156 0.88601 -0.00067 -0.00178 0.00008 -0.00169 0.88432 D157 0.90542 0.00047 -0.00165 -0.00017 -0.00182 0.90361 D158 3.09964 0.00023 -0.00164 -0.00029 -0.00193 3.09770 D159 -1.17112 0.00037 -0.00182 -0.00010 -0.00192 -1.17304 D160 -1.20009 0.00008 -0.00173 0.00001 -0.00171 -1.20180 D161 0.99412 -0.00015 -0.00172 -0.00011 -0.00183 0.99229 D162 3.00655 -0.00001 -0.00190 0.00008 -0.00182 3.00473 D163 0.97748 -0.00008 -0.00232 -0.00062 -0.00294 0.97454 D164 3.07322 0.00007 -0.00272 -0.00068 -0.00340 3.06982 D165 -1.13178 -0.00022 -0.00244 -0.00067 -0.00311 -1.13489 D166 -1.06094 -0.00014 -0.00170 -0.00072 -0.00242 -1.06336 D167 3.02906 -0.00087 -0.00165 -0.00084 -0.00248 3.02658 D168 1.02100 -0.00010 -0.00185 -0.00098 -0.00283 1.01818 D169 3.09801 -0.00006 -0.00123 -0.00090 -0.00213 3.09588 D170 0.90482 -0.00079 -0.00118 -0.00101 -0.00219 0.90263 D171 -1.10324 -0.00002 -0.00138 -0.00116 -0.00254 -1.10577 D172 0.96169 0.00009 -0.00147 -0.00080 -0.00227 0.95942 D173 -1.23150 -0.00064 -0.00142 -0.00092 -0.00234 -1.23384 D174 3.04363 0.00013 -0.00162 -0.00106 -0.00268 3.04095 D175 -2.78725 -0.00022 0.00035 0.00138 0.00173 -2.78552 D176 -0.68471 0.00011 -0.00027 0.00133 0.00105 -0.68366 D177 1.43358 0.00004 0.00005 0.00133 0.00138 1.43497 D178 -1.51193 -0.00021 0.00615 0.00088 0.00703 -1.50490 D179 2.72158 0.00012 0.00640 0.00094 0.00734 2.72892 D180 0.65681 0.00002 0.00639 0.00092 0.00731 0.66411 D181 -2.73588 0.00136 0.00825 0.00370 0.01195 -2.72393 D182 -0.63136 0.00050 0.00795 0.00392 0.01188 -0.61948 D183 1.46068 0.00136 0.00768 0.00379 0.01147 1.47215 D184 1.01396 -0.00039 0.00064 0.00011 0.00075 1.01471 D185 -3.09914 0.00062 0.00018 0.00008 0.00026 -3.09888 D186 -1.05916 -0.00009 0.00059 0.00002 0.00061 -1.05855 D187 0.92099 0.00047 -0.00057 -0.00015 -0.00072 0.92027 D188 3.03513 0.00023 -0.00047 -0.00009 -0.00056 3.03457 D189 -1.21893 0.00005 -0.00029 -0.00006 -0.00035 -1.21929 D190 -1.20492 0.00001 -0.00039 -0.00011 -0.00050 -1.20542 D191 0.90921 -0.00024 -0.00029 -0.00005 -0.00033 0.90888 D192 2.93834 -0.00042 -0.00011 -0.00002 -0.00013 2.93821 D193 3.02270 0.00053 -0.00065 -0.00019 -0.00084 3.02186 D194 -1.14635 0.00028 -0.00055 -0.00013 -0.00068 -1.14703 D195 0.88277 0.00010 -0.00037 -0.00010 -0.00047 0.88230 D196 -0.86632 -0.00035 0.00172 0.00040 0.00212 -0.86420 D197 -3.05569 0.00057 0.00186 0.00026 0.00212 -3.05357 D198 1.16717 0.00056 0.00159 0.00039 0.00198 1.16915 D199 -3.06518 -0.00101 0.00172 0.00057 0.00229 -3.06290 D200 1.02864 -0.00010 0.00185 0.00043 0.00228 1.03092 D201 -1.03169 -0.00010 0.00158 0.00056 0.00214 -1.02955 D202 1.20648 -0.00051 0.00234 0.00031 0.00265 1.20913 D203 -0.98289 0.00040 0.00247 0.00017 0.00265 -0.98024 D204 -3.04321 0.00040 0.00220 0.00030 0.00250 -3.04071 D205 -1.30154 -0.00025 0.00912 0.00089 0.01001 -1.29153 D206 0.88693 -0.00005 0.00952 0.00089 0.01041 0.89734 D207 2.93587 -0.00031 0.00889 0.00093 0.00982 2.94568 D208 -0.94003 -0.00024 0.00022 0.00016 0.00038 -0.93965 D209 -3.13437 -0.00100 -0.00020 0.00030 0.00011 -3.13426 D210 1.09561 -0.00043 -0.00014 0.00023 0.00009 1.09570 D211 -3.00096 0.00033 0.00032 0.00019 0.00051 -3.00045 D212 1.08788 -0.00043 -0.00010 0.00033 0.00024 1.08812 D213 -0.96532 0.00014 -0.00004 0.00026 0.00022 -0.96510 D214 1.18013 0.00017 0.00033 0.00014 0.00048 1.18061 D215 -1.01421 -0.00058 -0.00008 0.00028 0.00020 -1.01400 D216 -3.06741 -0.00001 -0.00003 0.00021 0.00018 -3.06723 D217 1.26001 -0.00065 0.00106 -0.00016 0.00091 1.26092 D218 -0.85543 -0.00016 0.00092 -0.00024 0.00068 -0.85475 D219 -2.92867 -0.00020 0.00094 -0.00021 0.00073 -2.92794 D220 -2.92232 -0.00038 0.00103 -0.00011 0.00093 -2.92140 D221 1.24542 0.00012 0.00089 -0.00019 0.00070 1.24612 D222 -0.82781 0.00007 0.00091 -0.00016 0.00075 -0.82707 D223 -0.82498 -0.00045 0.00091 -0.00008 0.00083 -0.82415 D224 -2.94043 0.00005 0.00077 -0.00016 0.00061 -2.93982 D225 1.26952 0.00000 0.00079 -0.00013 0.00065 1.27018 D226 1.01762 -0.00018 0.00195 0.00054 0.00249 1.02010 D227 -3.08345 -0.00050 0.00207 0.00044 0.00250 -3.08095 D228 -1.01394 -0.00007 0.00217 0.00045 0.00262 -1.01132 D229 -3.09572 -0.00025 0.00192 0.00056 0.00248 -3.09324 D230 -0.91361 -0.00058 0.00204 0.00046 0.00250 -0.91111 D231 1.15590 -0.00014 0.00213 0.00048 0.00261 1.15852 D232 -1.05606 -0.00013 0.00222 0.00069 0.00291 -1.05314 D233 1.12606 -0.00046 0.00234 0.00059 0.00293 1.12899 D234 -3.08762 -0.00002 0.00244 0.00060 0.00305 -3.08457 D235 1.41528 0.00018 0.00167 0.00014 0.00181 1.41709 D236 -0.74104 0.00059 0.00205 0.00020 0.00225 -0.73879 D237 -2.82308 -0.00004 0.00175 0.00023 0.00198 -2.82110 D238 -0.99670 0.00047 -0.00059 0.00011 -0.00048 -0.99717 D239 1.10284 -0.00018 -0.00037 0.00070 0.00033 1.10317 D240 -3.08523 0.00012 -0.00044 0.00030 -0.00014 -3.08537 D241 3.06170 -0.00057 -0.00094 -0.00066 -0.00160 3.06010 D242 0.98772 0.00018 -0.00130 -0.00086 -0.00216 0.98557 D243 -1.11490 -0.00010 -0.00125 -0.00071 -0.00195 -1.11685 D244 0.89446 -0.00011 -0.00066 -0.00041 -0.00107 0.89339 D245 -1.27693 0.00029 -0.00080 -0.00076 -0.00155 -1.27848 D246 2.93029 0.00001 -0.00083 -0.00074 -0.00158 2.92872 D247 3.08779 0.00059 -0.00120 -0.00041 -0.00162 3.08618 D248 0.91640 0.00100 -0.00134 -0.00076 -0.00210 0.91431 D249 -1.15956 0.00071 -0.00138 -0.00075 -0.00212 -1.16168 D250 -1.16287 -0.00035 -0.00083 -0.00021 -0.00103 -1.16390 D251 2.94893 0.00005 -0.00096 -0.00055 -0.00152 2.94742 D252 0.87297 -0.00023 -0.00100 -0.00054 -0.00154 0.87143 D253 1.52537 -0.00143 0.00587 0.00207 0.00795 1.53332 D254 -0.65602 -0.00099 0.00587 0.00197 0.00784 -0.64818 D255 -2.68142 -0.00108 0.00598 0.00176 0.00774 -2.67367 D256 1.83821 -0.00046 0.00132 -0.00041 0.00090 1.83911 D257 -0.30737 -0.00051 0.00131 -0.00024 0.00107 -0.30630 D258 -2.38606 -0.00094 0.00131 -0.00029 0.00102 -2.38504 D259 -2.96882 0.00018 0.00676 0.00197 0.00873 -2.96009 D260 -0.86823 -0.00055 0.00690 0.00204 0.00895 -0.85928 D261 1.23810 0.00026 0.00667 0.00197 0.00864 1.24674 D262 1.05618 0.00021 -0.00076 -0.00097 -0.00173 1.05445 D263 -3.06437 0.00026 -0.00067 -0.00058 -0.00125 -3.06562 D264 -0.98779 0.00035 -0.00065 -0.00050 -0.00116 -0.98895 Item Value Threshold Converged? Maximum Force 0.004043 0.002500 NO RMS Force 0.000738 0.001667 YES Maximum Displacement 0.027774 0.010000 NO RMS Displacement 0.004568 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083918 0.710703 -1.610365 2 6 0 0.714641 -0.611779 -1.479711 3 8 0 -0.868994 0.769619 -0.410052 4 6 0 0.805984 1.954362 -1.750899 5 8 0 1.967816 -0.634799 -2.191765 6 6 0 0.004501 -1.823911 -2.095403 7 6 0 -1.901579 1.703269 -0.338962 8 6 0 2.069572 1.724284 -2.580035 9 8 0 0.030074 2.995295 -2.355546 10 6 0 2.806646 0.483520 -2.088678 11 8 0 -1.301814 -2.063175 -1.595038 12 8 0 -2.931266 1.029868 0.384990 13 6 0 -1.486146 3.021336 0.383031 14 8 0 2.881671 2.896036 -2.551201 15 8 0 3.219532 0.777603 -0.758347 16 6 0 -1.506472 -3.246568 -0.878693 17 6 0 -4.167711 1.733815 0.533217 18 6 0 -2.638846 3.548461 1.234334 19 8 0 -0.334226 2.803419 1.190633 20 6 0 4.018654 -0.207253 -0.083962 21 8 0 -1.233868 -3.143088 0.509199 22 6 0 -2.970911 -3.663100 -1.086494 23 6 0 -3.971706 3.262905 0.555681 24 6 0 -5.201698 1.273076 -0.491123 25 8 0 -2.434532 4.937862 1.441129 26 6 0 3.763404 -0.021153 1.423800 27 6 0 5.506093 -0.012977 -0.413010 28 6 0 -2.058968 -2.222843 1.253763 29 6 0 -3.862420 -2.617006 -0.422864 30 8 0 -3.253849 -3.793866 -2.463520 31 8 0 -4.982247 3.908706 1.335729 32 8 0 -5.652782 -0.017635 -0.096468 33 8 0 4.630781 -0.887861 2.179584 34 6 0 2.337301 -0.333228 1.853240 35 6 0 6.392731 -0.886452 0.492766 36 8 0 5.783987 -0.235392 -1.792995 37 6 0 -3.558127 -2.564603 1.075077 38 6 0 -1.662472 -2.354085 2.710410 39 8 0 -5.248350 -2.866016 -0.711646 40 6 0 6.003229 -0.716043 1.964818 41 8 0 1.975499 -1.623697 1.393447 42 8 0 7.771516 -0.638062 0.284691 43 8 0 -4.395186 -1.674296 1.785449 44 8 0 -0.371024 -1.760462 2.917805 45 8 0 6.477452 0.568211 2.351537 46 1 0 -0.751871 0.671235 -2.484062 47 1 0 0.906443 -0.792104 -0.420187 48 1 0 1.109629 2.249458 -0.740151 49 1 0 0.643573 -2.700630 -1.937861 50 1 0 -0.081478 -1.658848 -3.177204 51 1 0 -2.255807 1.959068 -1.351206 52 1 0 1.797858 1.567253 -3.628764 53 1 0 0.655539 3.728003 -2.492583 54 1 0 3.678527 0.251136 -2.703874 55 1 0 -1.266434 3.761873 -0.395717 56 1 0 3.370709 2.851630 -1.710470 57 1 0 -0.827999 -4.033129 -1.230833 58 1 0 -4.538638 1.454484 1.525572 59 1 0 -2.625528 3.006680 2.193440 60 1 0 -0.158779 3.654210 1.626115 61 1 0 3.685290 -1.209613 -0.375081 62 1 0 -3.108351 -4.628975 -0.568125 63 1 0 -3.959058 3.687152 -0.460964 64 1 0 -4.751425 1.256741 -1.493357 65 1 0 -6.048251 1.980520 -0.510939 66 1 0 -3.248663 5.261320 1.863737 67 1 0 3.976410 1.025989 1.682594 68 1 0 5.760177 1.038088 -0.238584 69 1 0 -1.881419 -1.196510 0.915239 70 1 0 -3.647718 -1.642917 -0.869873 71 1 0 -4.221967 -3.726465 -2.530929 72 1 0 -5.753767 4.075147 0.774711 73 1 0 -6.002754 -0.518578 -0.848252 74 1 0 2.300428 -0.275014 2.952105 75 1 0 1.670661 0.445440 1.456480 76 1 0 6.213805 -1.943287 0.245142 77 1 0 5.745748 -1.192618 -1.955729 78 1 0 -3.725200 -3.573284 1.494013 79 1 0 -1.645317 -3.418505 2.983889 80 1 0 -2.413643 -1.836685 3.318626 81 1 0 -5.554795 -3.557006 -0.099341 82 1 0 6.483890 -1.492623 2.573685 83 1 0 1.083589 -1.815960 1.753215 84 1 0 8.018846 0.092804 0.872575 85 1 0 -4.813255 -1.064854 1.143809 86 1 0 -0.073194 -2.002624 3.807449 87 1 0 6.301950 0.667450 3.301160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1013606 0.0472909 0.0410825 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.0338990466 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33448622 A.U. after 9 cycles Convg = 0.3639D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004114801 RMS 0.000748487 Step number 87 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 4.62D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -280.81266 0.00102 0.00165 0.00225 0.00261 Eigenvalues --- 0.00313 0.00347 0.00382 0.00428 0.00484 Eigenvalues --- 0.00526 0.00549 0.00662 0.00742 0.00750 Eigenvalues --- 0.00819 0.00970 0.01041 0.01066 0.01151 Eigenvalues --- 0.01199 0.01243 0.01287 0.01322 0.01343 Eigenvalues --- 0.01386 0.01438 0.01484 0.01548 0.01802 Eigenvalues --- 0.01897 0.02294 0.02533 0.02635 0.02762 Eigenvalues --- 0.02942 0.03006 0.03084 0.03161 0.03326 Eigenvalues --- 0.03442 0.03651 0.04083 0.04245 0.04285 Eigenvalues --- 0.04372 0.04499 0.04525 0.04531 0.04631 Eigenvalues --- 0.04655 0.04706 0.04775 0.04845 0.04879 Eigenvalues --- 0.04933 0.04942 0.05028 0.05055 0.05126 Eigenvalues --- 0.05215 0.05273 0.05280 0.05286 0.05440 Eigenvalues --- 0.05552 0.05642 0.05661 0.05773 0.05839 Eigenvalues --- 0.05903 0.05979 0.05999 0.06068 0.06125 Eigenvalues --- 0.06223 0.06302 0.06389 0.06481 0.06504 Eigenvalues --- 0.06573 0.06673 0.06755 0.06848 0.06925 Eigenvalues --- 0.06971 0.07066 0.07130 0.07176 0.07302 Eigenvalues --- 0.07334 0.07411 0.07576 0.07692 0.08043 Eigenvalues --- 0.08161 0.08351 0.08640 0.09005 0.09087 Eigenvalues --- 0.09311 0.09719 0.10176 0.10440 0.10876 Eigenvalues --- 0.10914 0.11144 0.11260 0.11381 0.11676 Eigenvalues --- 0.11783 0.12147 0.12623 0.13196 0.13646 Eigenvalues --- 0.13833 0.13907 0.14044 0.14776 0.14932 Eigenvalues --- 0.15581 0.15879 0.15964 0.16010 0.16027 Eigenvalues --- 0.16037 0.16098 0.16124 0.16220 0.16327 Eigenvalues --- 0.16425 0.16555 0.16628 0.16785 0.17010 Eigenvalues --- 0.17139 0.17371 0.17554 0.17855 0.18072 Eigenvalues --- 0.18517 0.18836 0.18988 0.19088 0.19565 Eigenvalues --- 0.19699 0.19940 0.20170 0.20256 0.20647 Eigenvalues --- 0.21065 0.21235 0.21927 0.22336 0.22581 Eigenvalues --- 0.23759 0.23927 0.24532 0.25482 0.25640 Eigenvalues --- 0.26095 0.26179 0.26507 0.26779 0.26944 Eigenvalues --- 0.27006 0.27111 0.27144 0.27467 0.27697 Eigenvalues --- 0.27854 0.27997 0.28248 0.28576 0.28932 Eigenvalues --- 0.29171 0.29489 0.31599 0.31974 0.33875 Eigenvalues --- 0.34022 0.34188 0.34217 0.34259 0.34269 Eigenvalues --- 0.34294 0.34318 0.34322 0.34330 0.34373 Eigenvalues --- 0.34395 0.34417 0.34433 0.34472 0.34502 Eigenvalues --- 0.34515 0.34546 0.34568 0.34604 0.34624 Eigenvalues --- 0.34642 0.34687 0.34745 0.34802 0.34881 Eigenvalues --- 0.34914 0.35291 0.36243 0.36715 0.37507 Eigenvalues --- 0.37715 0.37995 0.38079 0.38510 0.38714 Eigenvalues --- 0.39064 0.39148 0.39718 0.40042 0.40693 Eigenvalues --- 0.41008 0.41195 0.41236 0.41422 0.41641 Eigenvalues --- 0.41755 0.42095 0.42129 0.42273 0.42661 Eigenvalues --- 0.43229 0.43332 0.44188 0.46574 0.49011 Eigenvalues --- 0.50188 0.51032 0.51102 0.51176 0.51246 Eigenvalues --- 0.51294 0.51361 0.51391 0.51424 0.51478 Eigenvalues --- 0.51543 0.51757 0.51894 0.53568 0.55336 Eigenvalues --- 0.69313 0.81290 2.46138 6.50238 9.43602 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 250.000000 Eigenvector: 1 R1 0.03617 R2 -0.03454 R3 0.01436 R4 0.01698 R5 -0.01123 R6 0.03225 R7 0.01230 R8 -0.01233 R9 -0.02673 R10 -0.00959 R11 0.01747 R12 0.05779 R13 -0.03163 R14 0.00645 R15 0.00324 R16 0.03381 R17 0.00769 R18 -0.01495 R19 -0.06944 R20 -0.02931 R21 0.00936 R22 0.00286 R23 0.03921 R24 -0.02008 R25 0.09484 R26 0.03591 R27 0.03820 R28 -0.00816 R29 0.01221 R30 -0.00273 R31 0.02557 R32 -0.08862 R33 0.00869 R34 -0.00999 R35 -0.01796 R36 -0.01863 R37 0.01665 R38 0.03819 R39 0.00519 R40 -0.01120 R41 -0.00428 R42 0.04943 R43 0.07213 R44 0.00730 R45 -0.05533 R46 0.03558 R47 0.00347 R48 -0.00585 R49 -0.00575 R50 -0.01245 R51 0.01485 R52 0.00363 R53 -0.02488 R54 -0.00068 R55 -0.01849 R56 -0.00032 R57 0.00222 R58 0.01265 R59 -0.02336 R60 0.00742 R61 0.02577 R62 -0.02862 R63 -0.01661 R64 0.03221 R65 0.04312 R66 -0.01165 R67 0.00495 R68 -0.00304 R69 0.01729 R70 -0.02003 R71 -0.05417 R72 0.01111 R73 -0.00542 R74 0.02921 R75 -0.14599 R76 -0.03528 R77 -0.00751 R78 -0.05987 R79 0.01642 R80 -0.06738 R81 0.01274 R82 0.00637 R83 -0.03851 R84 0.02525 R85 -0.01570 R86 -0.02382 R87 0.10703 R88 0.00381 R89 -0.00661 R90 -0.01337 A1 0.11595 A2 -0.00188 A3 -0.01117 A4 -0.09390 A5 0.01037 A6 -0.01683 A7 -0.03640 A8 -0.01218 A9 0.02332 A10 -0.03134 A11 -0.00044 A12 0.05820 A13 -0.24317 A14 -0.00084 A15 -0.01816 A16 0.01740 A17 -0.01589 A18 0.01985 A19 -0.00172 A20 0.04007 A21 0.05366 A22 0.04149 A23 -0.08965 A24 -0.04223 A25 0.02868 A26 0.00376 A27 0.08171 A28 -0.03336 A29 -0.02075 A30 -0.01518 A31 0.00831 A32 -0.01754 A33 0.01562 A34 0.00122 A35 -0.02225 A36 -0.02185 A37 0.00893 A38 0.01776 A39 -0.00155 A40 -0.03456 A41 0.16579 A42 -0.01288 A43 -0.14083 A44 0.01730 A45 0.01077 A46 -0.15228 A47 -0.01710 A48 0.00543 A49 -0.01527 A50 0.00527 A51 0.04116 A52 -0.03181 A53 -0.00640 A54 -0.02524 A55 0.24796 A56 0.01979 A57 0.01159 A58 -0.03645 A59 0.01475 A60 -0.01621 A61 0.00615 A62 0.01821 A63 -0.13157 A64 0.04926 A65 0.13010 A66 -0.04986 A67 -0.01993 A68 -0.01094 A69 -0.00332 A70 0.01117 A71 0.00401 A72 0.00590 A73 -0.00663 A74 -0.00322 A75 -0.07223 A76 0.07054 A77 0.00359 A78 -0.03079 A79 0.04872 A80 -0.02129 A81 0.00154 A82 0.01072 A83 -0.00813 A84 -0.00177 A85 0.00687 A86 0.00115 A87 -0.00872 A88 -0.01963 A89 -0.01470 A90 0.01920 A91 0.02791 A92 -0.00742 A93 -0.00517 A94 -0.13141 A95 0.00667 A96 0.05774 A97 0.05624 A98 0.01494 A99 -0.00224 A100 0.01782 A101 0.01349 A102 0.10462 A103 -0.03740 A104 -0.06958 A105 0.01080 A106 -0.02388 A107 0.00257 A108 0.05172 A109 -0.01307 A110 -0.04315 A111 0.01087 A112 -0.00991 A113 0.02474 A114 -0.07397 A115 0.02066 A116 0.05755 A117 -0.02087 A118 -0.00827 A119 -0.04349 A120 -0.01491 A121 0.01154 A122 0.06615 A123 0.01491 A124 -0.03400 A125 -0.00578 A126 0.01221 A127 0.14525 A128 0.01583 A129 0.04129 A130 -0.05173 A131 0.00708 A132 -0.00723 A133 0.00179 A134 0.00615 A135 -0.02667 A136 0.08895 A137 -0.00468 A138 -0.07548 A139 0.05783 A140 -0.04020 A141 -0.01715 A142 -0.01532 A143 -0.04099 A144 0.00311 A145 0.06542 A146 -0.00368 A147 -0.00976 A148 -0.11107 A149 0.00515 A150 0.01640 A151 0.02614 A152 0.06772 A153 -0.00459 A154 0.07081 A155 0.03612 A156 -0.01395 A157 -0.01527 A158 -0.04388 A159 0.01123 A160 0.02873 A161 -0.00425 A162 -0.23065 A163 0.03120 A164 0.05042 A165 0.04547 D1 0.06118 D2 0.13688 D3 0.05348 D4 0.02182 D5 0.09753 D6 0.01413 D7 -0.00960 D8 0.06611 D9 -0.01730 D10 -0.02858 D11 -0.04680 D12 0.02564 D13 0.00816 D14 -0.02592 D15 -0.02813 D16 0.08998 D17 0.05590 D18 0.05369 D19 0.03595 D20 0.00186 D21 -0.00034 D22 -0.01357 D23 -0.06893 D24 -0.01855 D25 -0.08081 D26 -0.09461 D27 -0.07420 D28 -0.00975 D29 -0.02355 D30 -0.00314 D31 -0.01622 D32 -0.03002 D33 -0.00962 D34 0.08780 D35 0.10378 D36 0.04290 D37 -0.04701 D38 -0.03090 D39 -0.04028 D40 -0.01148 D41 0.00463 D42 -0.00474 D43 -0.01192 D44 0.00420 D45 -0.00518 D46 0.01916 D47 -0.00386 D48 0.00970 D49 -0.00928 D50 -0.10523 D51 -0.00380 D52 -0.18192 D53 -0.12078 D54 -0.12269 D55 0.01324 D56 0.01173 D57 0.03792 D58 -0.08676 D59 -0.04142 D60 -0.05468 D61 -0.01515 D62 0.03018 D63 0.01692 D64 -0.02549 D65 0.01984 D66 0.00658 D67 0.01605 D68 -0.07766 D69 -0.01144 D70 0.01361 D71 -0.08010 D72 -0.01388 D73 0.02844 D74 -0.06527 D75 0.00095 D76 -0.00630 D77 -0.01203 D78 -0.02201 D79 0.03086 D80 -0.01034 D81 -0.06737 D82 -0.05350 D83 -0.01341 D84 -0.02015 D85 0.00379 D86 0.08604 D87 0.02539 D88 -0.00311 D89 0.00096 D90 0.00444 D91 -0.01529 D92 -0.01122 D93 -0.00774 D94 -0.01237 D95 -0.00831 D96 -0.00482 D97 -0.00816 D98 0.01619 D99 -0.00131 D100 -0.10207 D101 -0.06066 D102 -0.08254 D103 0.04787 D104 0.00857 D105 0.00307 D106 -0.02923 D107 -0.01885 D108 -0.03513 D109 0.01201 D110 0.02238 D111 0.00611 D112 0.00438 D113 0.01475 D114 -0.00152 D115 -0.01969 D116 -0.03345 D117 -0.02998 D118 0.03595 D119 0.02219 D120 0.02566 D121 0.01932 D122 0.00556 D123 0.00903 D124 0.00766 D125 0.01661 D126 -0.01960 D127 0.02915 D128 0.03811 D129 0.00190 D130 0.02999 D131 0.03895 D132 0.00274 D133 0.01764 D134 0.00499 D135 0.01060 D136 0.00859 D137 -0.00405 D138 0.00155 D139 0.00683 D140 -0.00581 D141 -0.00021 D142 -0.00588 D143 0.00752 D144 0.00189 D145 -0.02003 D146 -0.01121 D147 -0.02161 D148 0.00361 D149 0.01244 D150 0.00203 D151 -0.01037 D152 -0.00154 D153 -0.01195 D154 -0.03334 D155 -0.04880 D156 -0.04001 D157 0.03111 D158 0.01565 D159 0.02444 D160 0.00437 D161 -0.01109 D162 -0.00230 D163 0.00535 D164 0.04387 D165 0.00168 D166 0.00314 D167 -0.03974 D168 0.00268 D169 0.00174 D170 -0.04114 D171 0.00128 D172 0.00743 D173 -0.03545 D174 0.00697 D175 -0.01125 D176 0.00135 D177 0.00145 D178 -0.00990 D179 0.00503 D180 0.00071 D181 0.07169 D182 0.02855 D183 0.07223 D184 -0.03105 D185 0.06092 D186 -0.00003 D187 0.03531 D188 0.01934 D189 0.00260 D190 0.00131 D191 -0.01467 D192 -0.03140 D193 0.03795 D194 0.02197 D195 0.00523 D196 -0.02216 D197 0.03051 D198 0.02996 D199 -0.05941 D200 -0.00673 D201 -0.00729 D202 -0.02987 D203 0.02281 D204 0.02226 D205 -0.01249 D206 -0.00265 D207 -0.01739 D208 -0.01811 D209 -0.06227 D210 -0.02879 D211 0.02201 D212 -0.02215 D213 0.01133 D214 0.00974 D215 -0.03442 D216 -0.00094 D217 -0.04569 D218 -0.01198 D219 -0.01884 D220 -0.02784 D221 0.00587 D222 -0.00099 D223 -0.02283 D224 0.01088 D225 0.00402 D226 -0.00904 D227 -0.02770 D228 -0.00267 D229 -0.01391 D230 -0.03258 D231 -0.00755 D232 -0.00610 D233 -0.02477 D234 0.00027 D235 0.01277 D236 0.03239 D237 -0.00040 D238 0.03173 D239 -0.00927 D240 0.00814 D241 -0.03860 D242 0.00355 D243 -0.00052 D244 -0.00882 D245 0.01652 D246 0.00168 D247 0.03085 D248 0.05619 D249 0.04134 D250 -0.02288 D251 0.00247 D252 -0.01238 D253 -0.08231 D254 -0.05706 D255 -0.06230 D256 -0.02807 D257 -0.02578 D258 -0.05354 D259 0.01099 D260 -0.03752 D261 0.01758 D262 0.01104 D263 0.01641 D264 0.01977 DIIS coeff's: 2.52589 -0.97357 -1.42739 0.86652 0.45443 DIIS coeff's: -0.53762 -0.01593 0.33693 -0.21894 -0.12998 DIIS coeff's: 0.06945 0.03281 0.06779 -0.06226 -0.01828 DIIS coeff's: -0.00245 0.03340 -0.00426 0.00346 Cosine: 0.917 > 0.000 Length: 1.305 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00940342 RMS(Int)= 0.00002611 Iteration 2 RMS(Cart)= 0.00003583 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92982 0.00035 0.00028 -0.00014 0.00014 2.92996 R2 2.71264 -0.00057 0.00007 0.00001 0.00008 2.71272 R3 2.90205 0.00019 -0.00044 0.00004 -0.00040 2.90165 R4 2.07961 0.00030 -0.00001 -0.00002 -0.00003 2.07958 R5 2.72409 0.00010 -0.00025 0.00006 -0.00019 2.72390 R6 2.89852 0.00056 -0.00023 0.00011 -0.00011 2.89841 R7 2.06309 0.00024 0.00006 -0.00000 0.00006 2.06315 R8 2.63411 -0.00034 0.00057 -0.00017 0.00040 2.63451 R9 2.88891 -0.00044 0.00059 -0.00001 0.00058 2.88949 R10 2.70645 -0.00030 -0.00044 -0.00007 -0.00051 2.70594 R11 2.07086 0.00033 0.00021 -0.00006 0.00015 2.07101 R12 2.64892 0.00119 0.00008 0.00006 0.00015 2.64907 R13 2.68186 -0.00018 0.00005 0.00012 0.00017 2.68203 R14 2.07170 0.00010 -0.00004 -0.00000 -0.00004 2.07166 R15 2.07434 0.00006 0.00006 -0.00004 0.00002 2.07436 R16 2.69763 0.00053 -0.00027 0.00001 -0.00026 2.69737 R17 2.94649 0.00013 -0.00082 0.00015 -0.00067 2.94582 R18 2.08346 -0.00026 0.00015 0.00003 0.00018 2.08364 R19 2.88095 -0.00111 -0.00048 -0.00007 -0.00055 2.88040 R20 2.69466 -0.00040 0.00052 -0.00000 0.00052 2.69518 R21 2.06864 0.00016 -0.00000 -0.00005 -0.00005 2.06859 R22 1.83882 0.00017 0.00036 0.00007 0.00043 1.83925 R23 2.69028 0.00050 0.00010 -0.00028 -0.00018 2.69010 R24 2.06374 -0.00035 0.00003 0.00002 0.00005 2.06379 R25 2.64255 0.00174 -0.00054 0.00006 -0.00048 2.64207 R26 2.70324 0.00054 0.00063 0.00005 0.00068 2.70392 R27 2.88534 0.00078 0.00031 0.00002 0.00033 2.88567 R28 2.69021 -0.00015 -0.00002 -0.00001 -0.00003 2.69018 R29 2.07278 0.00022 -0.00009 0.00005 -0.00005 2.07273 R30 1.83990 -0.00008 0.00001 -0.00009 -0.00008 1.83981 R31 2.71446 0.00044 0.00020 -0.00016 0.00005 2.71451 R32 2.67999 -0.00129 0.00031 -0.00000 0.00031 2.68030 R33 2.90383 0.00029 0.00028 0.00011 0.00039 2.90422 R34 2.07268 -0.00019 -0.00001 -0.00001 -0.00002 2.07266 R35 2.91351 -0.00033 -0.00039 -0.00000 -0.00039 2.91312 R36 2.88496 -0.00038 0.00022 0.00006 0.00028 2.88525 R37 2.07042 0.00032 0.00003 0.00001 0.00004 2.07046 R38 2.87749 0.00074 -0.00007 0.00002 -0.00005 2.87745 R39 2.68244 0.00009 -0.00010 0.00000 -0.00009 2.68235 R40 2.08178 -0.00021 0.00004 -0.00001 0.00003 2.08181 R41 1.83632 -0.00008 -0.00008 -0.00000 -0.00009 1.83623 R42 2.91112 0.00063 -0.00001 -0.00011 -0.00011 2.91100 R43 2.90212 0.00131 -0.00059 0.00017 -0.00042 2.90170 R44 2.07061 0.00013 0.00006 -0.00002 0.00004 2.07066 R45 2.72672 -0.00058 0.00024 0.00005 0.00028 2.72701 R46 2.88423 0.00056 -0.00013 0.00007 -0.00007 2.88417 R47 2.66803 0.00008 0.00008 -0.00007 0.00000 2.66804 R48 2.08771 -0.00013 -0.00020 0.00004 -0.00016 2.08755 R49 2.70352 -0.00009 0.00004 -0.00004 0.00000 2.70352 R50 2.08189 -0.00023 0.00005 -0.00001 0.00004 2.08192 R51 2.68923 0.00032 -0.00062 0.00020 -0.00041 2.68882 R52 2.07654 0.00007 0.00007 -0.00007 0.00000 2.07654 R53 2.08515 -0.00044 0.00017 -0.00003 0.00014 2.08529 R54 1.83803 -0.00001 -0.00002 -0.00002 -0.00004 1.83798 R55 2.72195 -0.00036 0.00001 -0.00005 -0.00005 2.72191 R56 2.87560 -0.00031 -0.00022 -0.00003 -0.00025 2.87536 R57 2.07771 0.00004 -0.00004 0.00004 0.00000 2.07771 R58 2.90890 0.00026 0.00034 -0.00011 0.00023 2.90913 R59 2.69314 -0.00040 0.00054 -0.00014 0.00040 2.69354 R60 2.06985 0.00014 -0.00012 0.00001 -0.00011 2.06974 R61 2.92524 0.00043 -0.00014 0.00010 -0.00004 2.92519 R62 2.86358 -0.00043 -0.00007 -0.00002 -0.00009 2.86349 R63 2.06964 -0.00030 0.00014 0.00001 0.00015 2.06979 R64 2.89021 0.00040 0.00010 0.00010 0.00020 2.89041 R65 2.71635 0.00077 0.00019 0.00005 0.00024 2.71659 R66 2.06557 -0.00022 -0.00000 -0.00003 -0.00003 2.06554 R67 1.83833 0.00009 -0.00005 -0.00002 -0.00007 1.83826 R68 1.82990 -0.00006 0.00003 -0.00000 0.00002 1.82993 R69 1.83080 0.00024 0.00012 0.00005 0.00018 1.83097 R70 2.64512 -0.00028 0.00054 -0.00001 0.00053 2.64565 R71 2.67756 -0.00104 0.00019 -0.00006 0.00013 2.67769 R72 2.08063 0.00020 -0.00017 0.00002 -0.00015 2.08048 R73 2.07711 -0.00009 0.00006 0.00003 0.00009 2.07720 R74 2.89547 0.00054 0.00013 -0.00017 -0.00004 2.89543 R75 2.67651 -0.00262 -0.00003 0.00015 0.00012 2.67663 R76 2.07890 -0.00065 -0.00009 0.00007 -0.00002 2.07888 R77 1.83627 -0.00015 0.00001 -0.00003 -0.00002 1.83625 R78 2.67110 -0.00105 -0.00011 -0.00011 -0.00021 2.67089 R79 2.08800 0.00030 -0.00010 -0.00002 -0.00012 2.08788 R80 2.71440 -0.00147 0.00037 -0.00007 0.00031 2.71471 R81 2.07704 0.00023 -0.00009 -0.00000 -0.00009 2.07695 R82 2.07172 0.00012 0.00000 0.00002 0.00003 2.07174 R83 1.83828 -0.00073 -0.00001 -0.00002 -0.00003 1.83825 R84 2.68829 0.00033 -0.00063 -0.00012 -0.00075 2.68755 R85 2.07425 -0.00028 0.00010 0.00003 0.00013 2.07439 R86 1.85338 -0.00053 0.00000 -0.00005 -0.00004 1.85333 R87 1.83308 0.00197 -0.00010 -0.00004 -0.00014 1.83294 R88 1.84952 0.00007 0.00015 0.00010 0.00024 1.84977 R89 1.83100 -0.00012 -0.00004 -0.00001 -0.00005 1.83095 R90 1.83453 -0.00024 0.00001 -0.00001 0.00001 1.83453 A1 1.81960 0.00161 -0.00009 -0.00003 -0.00013 1.81947 A2 1.98234 0.00009 -0.00072 0.00002 -0.00069 1.98165 A3 1.92724 -0.00024 -0.00010 0.00016 0.00005 1.92729 A4 1.93928 -0.00136 0.00059 -0.00003 0.00056 1.93985 A5 1.91068 0.00026 -0.00010 0.00015 0.00005 1.91073 A6 1.88400 -0.00032 0.00042 -0.00025 0.00017 1.88417 A7 2.00398 -0.00066 0.00012 -0.00017 -0.00005 2.00394 A8 1.98427 -0.00053 0.00021 0.00012 0.00032 1.98459 A9 1.88932 0.00029 -0.00015 -0.00003 -0.00018 1.88914 A10 1.76358 -0.00051 0.00003 0.00028 0.00031 1.76389 A11 1.90077 0.00021 0.00018 -0.00011 0.00007 1.90083 A12 1.91811 0.00126 -0.00041 -0.00008 -0.00048 1.91763 A13 2.06608 -0.00356 -0.00037 0.00013 -0.00024 2.06584 A14 1.98966 -0.00012 -0.00000 0.00005 0.00005 1.98971 A15 1.88945 -0.00030 0.00096 -0.00005 0.00091 1.89036 A16 1.86945 0.00039 0.00004 0.00003 0.00008 1.86953 A17 1.90520 -0.00027 -0.00159 0.00027 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-0.84540 0.00030 0.00474 0.00053 0.00527 -0.84014 D126 -2.91321 -0.00040 0.00531 0.00049 0.00580 -2.90741 D127 -2.77143 0.00048 0.00543 0.00088 0.00631 -2.76512 D128 1.38693 0.00069 0.00512 0.00066 0.00578 1.39271 D129 -0.68087 -0.00000 0.00569 0.00062 0.00631 -0.67455 D130 -0.72398 0.00057 0.00555 0.00071 0.00626 -0.71772 D131 -2.84880 0.00079 0.00524 0.00049 0.00573 -2.84307 D132 1.36658 0.00009 0.00582 0.00045 0.00626 1.37284 D133 1.15587 0.00032 -0.00051 -0.00005 -0.00056 1.15531 D134 -3.03506 0.00007 -0.00100 -0.00005 -0.00105 -3.03611 D135 -0.96443 0.00018 -0.00131 0.00001 -0.00130 -0.96574 D136 -3.02503 0.00018 0.00023 -0.00008 0.00014 -3.02489 D137 -0.93277 -0.00007 -0.00026 -0.00009 -0.00035 -0.93312 D138 1.13786 0.00004 -0.00058 -0.00003 -0.00060 1.13726 D139 -0.89599 0.00014 0.00008 -0.00010 -0.00002 -0.89601 D140 1.19627 -0.00011 -0.00041 -0.00010 -0.00051 1.19576 D141 -3.01629 -0.00000 -0.00072 -0.00004 -0.00076 -3.01705 D142 2.99329 -0.00006 0.00129 0.00010 0.00139 2.99468 D143 0.86830 0.00009 0.00036 0.00010 0.00047 0.86877 D144 -1.23235 0.00004 0.00080 0.00011 0.00091 -1.23144 D145 -3.04362 -0.00035 -0.00010 -0.00041 -0.00051 -3.04413 D146 1.14219 -0.00011 -0.00013 -0.00041 -0.00054 1.14165 D147 -0.95770 -0.00033 0.00014 -0.00044 -0.00030 -0.95800 D148 -0.94362 0.00002 0.00038 -0.00066 -0.00029 -0.94391 D149 -3.04100 0.00026 0.00035 -0.00067 -0.00032 -3.04131 D150 1.14230 0.00004 0.00062 -0.00070 -0.00008 1.14222 D151 1.18268 -0.00020 0.00020 -0.00058 -0.00038 1.18230 D152 -0.91469 0.00003 0.00017 -0.00058 -0.00041 -0.91510 D153 -3.01458 -0.00018 0.00044 -0.00061 -0.00017 -3.01475 D154 2.96097 -0.00057 -0.00194 0.00071 -0.00123 2.95973 D155 -1.12812 -0.00082 -0.00219 0.00074 -0.00145 -1.12957 D156 0.88432 -0.00068 -0.00206 0.00051 -0.00155 0.88277 D157 0.90361 0.00050 -0.00205 0.00071 -0.00134 0.90227 D158 3.09770 0.00025 -0.00229 0.00074 -0.00155 3.09616 D159 -1.17304 0.00039 -0.00216 0.00051 -0.00165 -1.17469 D160 -1.20180 0.00009 -0.00215 0.00087 -0.00128 -1.20308 D161 0.99229 -0.00016 -0.00239 0.00091 -0.00149 0.99080 D162 3.00473 -0.00002 -0.00226 0.00067 -0.00159 3.00314 D163 0.97454 -0.00005 -0.00383 -0.00073 -0.00456 0.96999 D164 3.06982 0.00025 -0.00408 -0.00075 -0.00483 3.06499 D165 -1.13489 -0.00016 -0.00419 -0.00059 -0.00478 -1.13966 D166 -1.06336 -0.00008 -0.00355 -0.00061 -0.00416 -1.06752 D167 3.02658 -0.00085 -0.00404 -0.00084 -0.00489 3.02169 D168 1.01818 -0.00006 -0.00436 -0.00073 -0.00509 1.01309 D169 3.09588 -0.00002 -0.00284 -0.00039 -0.00322 3.09266 D170 0.90263 -0.00078 -0.00332 -0.00063 -0.00395 0.89868 D171 -1.10577 -0.00000 -0.00364 -0.00052 -0.00415 -1.10992 D172 0.95942 0.00012 -0.00319 -0.00051 -0.00370 0.95572 D173 -1.23384 -0.00065 -0.00367 -0.00075 -0.00442 -1.23826 D174 3.04095 0.00013 -0.00399 -0.00064 -0.00462 3.03632 D175 -2.78552 -0.00021 0.00538 0.00178 0.00716 -2.77836 D176 -0.68366 0.00009 0.00406 0.00145 0.00551 -0.67814 D177 1.43497 0.00005 0.00494 0.00155 0.00649 1.44146 D178 -1.50490 -0.00022 0.00642 0.00024 0.00666 -1.49824 D179 2.72892 0.00012 0.00702 0.00019 0.00721 2.73613 D180 0.66411 0.00001 0.00696 0.00015 0.00710 0.67121 D181 -2.72393 0.00139 0.01067 0.00470 0.01537 -2.70856 D182 -0.61948 0.00053 0.01035 0.00498 0.01533 -0.60415 D183 1.47215 0.00138 0.00999 0.00473 0.01472 1.48687 D184 1.01471 -0.00043 0.00080 0.00036 0.00116 1.01587 D185 -3.09888 0.00074 0.00019 0.00043 0.00062 -3.09827 D186 -1.05855 -0.00008 0.00066 0.00043 0.00109 -1.05746 D187 0.92027 0.00052 -0.00022 0.00011 -0.00011 0.92017 D188 3.03457 0.00025 0.00005 0.00019 0.00023 3.03481 D189 -1.21929 0.00005 0.00025 0.00013 0.00038 -1.21891 D190 -1.20542 0.00002 -0.00001 0.00024 0.00022 -1.20519 D191 0.90888 -0.00025 0.00025 0.00032 0.00056 0.90945 D192 2.93821 -0.00046 0.00045 0.00026 0.00071 2.93892 D193 3.02186 0.00058 -0.00053 0.00017 -0.00036 3.02150 D194 -1.14703 0.00031 -0.00027 0.00025 -0.00002 -1.14705 D195 0.88230 0.00011 -0.00007 0.00019 0.00012 0.88242 D196 -0.86420 -0.00036 0.00233 -0.00031 0.00201 -0.86218 D197 -3.05357 0.00058 0.00259 -0.00039 0.00220 -3.05137 D198 1.16915 0.00056 0.00241 -0.00062 0.00179 1.17094 D199 -3.06290 -0.00105 0.00276 -0.00035 0.00240 -3.06049 D200 1.03092 -0.00011 0.00302 -0.00043 0.00259 1.03351 D201 -1.02955 -0.00012 0.00284 -0.00066 0.00218 -1.02737 D202 1.20913 -0.00052 0.00302 -0.00017 0.00285 1.21198 D203 -0.98024 0.00042 0.00328 -0.00024 0.00304 -0.97720 D204 -3.04071 0.00040 0.00310 -0.00047 0.00263 -3.03808 D205 -1.29153 -0.00027 0.01010 -0.00119 0.00891 -1.28262 D206 0.89734 -0.00007 0.01032 -0.00122 0.00911 0.90645 D207 2.94568 -0.00033 0.00973 -0.00115 0.00857 2.95426 D208 -0.93965 -0.00026 0.00082 0.00035 0.00117 -0.93847 D209 -3.13426 -0.00103 0.00053 0.00027 0.00081 -3.13346 D210 1.09570 -0.00046 0.00059 0.00038 0.00097 1.09667 D211 -3.00045 0.00034 0.00097 0.00037 0.00134 -2.99911 D212 1.08812 -0.00042 0.00068 0.00029 0.00097 1.08910 D213 -0.96510 0.00015 0.00074 0.00040 0.00113 -0.96397 D214 1.18061 0.00018 0.00078 0.00036 0.00113 1.18174 D215 -1.01400 -0.00059 0.00049 0.00028 0.00077 -1.01324 D216 -3.06723 -0.00002 0.00055 0.00038 0.00093 -3.06630 D217 1.26092 -0.00071 -0.00059 -0.00061 -0.00120 1.25972 D218 -0.85475 -0.00018 -0.00068 -0.00065 -0.00133 -0.85608 D219 -2.92794 -0.00024 -0.00066 -0.00060 -0.00126 -2.92919 D220 -2.92140 -0.00040 -0.00024 -0.00061 -0.00085 -2.92224 D221 1.24612 0.00013 -0.00033 -0.00065 -0.00098 1.24514 D222 -0.82707 0.00007 -0.00031 -0.00060 -0.00091 -0.82797 D223 -0.82415 -0.00045 -0.00005 -0.00075 -0.00080 -0.82496 D224 -2.93982 0.00008 -0.00014 -0.00079 -0.00093 -2.94075 D225 1.27018 0.00002 -0.00012 -0.00074 -0.00086 1.26932 D226 1.02010 -0.00019 0.00302 0.00051 0.00353 1.02364 D227 -3.08095 -0.00053 0.00322 0.00036 0.00358 -3.07737 D228 -1.01132 -0.00007 0.00310 0.00048 0.00358 -1.00775 D229 -3.09324 -0.00026 0.00347 0.00070 0.00417 -3.08907 D230 -0.91111 -0.00060 0.00367 0.00055 0.00421 -0.90690 D231 1.15852 -0.00014 0.00355 0.00066 0.00421 1.16273 D232 -1.05314 -0.00013 0.00377 0.00064 0.00441 -1.04873 D233 1.12899 -0.00048 0.00397 0.00049 0.00445 1.13344 D234 -3.08457 -0.00002 0.00385 0.00061 0.00445 -3.08012 D235 1.41709 0.00020 0.00074 0.00079 0.00152 1.41861 D236 -0.73879 0.00058 0.00102 0.00061 0.00163 -0.73716 D237 -2.82110 -0.00004 0.00091 0.00068 0.00159 -2.81952 D238 -0.99717 0.00052 -0.00063 0.00016 -0.00048 -0.99765 D239 1.10317 -0.00021 0.00015 -0.00001 0.00013 1.10330 D240 -3.08537 0.00013 -0.00016 0.00013 -0.00003 -3.08539 D241 3.06010 -0.00060 -0.00210 -0.00006 -0.00216 3.05795 D242 0.98557 0.00017 -0.00294 -0.00004 -0.00299 0.98258 D243 -1.11685 -0.00008 -0.00257 -0.00014 -0.00271 -1.11956 D244 0.89339 -0.00013 -0.00101 -0.00023 -0.00124 0.89215 D245 -1.27848 0.00030 -0.00155 -0.00006 -0.00161 -1.28009 D246 2.92872 0.00002 -0.00164 -0.00025 -0.00189 2.92683 D247 3.08618 0.00059 -0.00185 -0.00029 -0.00214 3.08404 D248 0.91431 0.00101 -0.00239 -0.00012 -0.00252 0.91179 D249 -1.16168 0.00074 -0.00248 -0.00031 -0.00279 -1.16447 D250 -1.16390 -0.00038 -0.00124 0.00008 -0.00116 -1.16506 D251 2.94742 0.00005 -0.00178 0.00025 -0.00153 2.94588 D252 0.87143 -0.00023 -0.00187 0.00006 -0.00181 0.86962 D253 1.53332 -0.00146 0.00841 0.00265 0.01106 1.54438 D254 -0.64818 -0.00102 0.00848 0.00266 0.01113 -0.63705 D255 -2.67367 -0.00110 0.00832 0.00259 0.01090 -2.66277 D256 1.83911 -0.00049 -0.00481 0.00061 -0.00420 1.83491 D257 -0.30630 -0.00051 -0.00461 0.00076 -0.00385 -0.31015 D258 -2.38504 -0.00097 -0.00461 0.00059 -0.00402 -2.38906 D259 -2.96009 0.00018 0.01124 0.00141 0.01265 -2.94744 D260 -0.85928 -0.00060 0.01143 0.00139 0.01281 -0.84646 D261 1.24674 0.00027 0.01111 0.00134 0.01245 1.25918 D262 1.05445 0.00022 -0.00130 -0.00108 -0.00238 1.05207 D263 -3.06562 0.00027 -0.00082 -0.00122 -0.00204 -3.06766 D264 -0.98895 0.00034 -0.00080 -0.00111 -0.00191 -0.99085 Item Value Threshold Converged? Maximum Force 0.004115 0.002500 NO RMS Force 0.000748 0.001667 YES Maximum Displacement 0.043400 0.010000 NO RMS Displacement 0.009407 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083270 0.726055 -1.605865 2 6 0 0.717623 -0.595899 -1.483532 3 8 0 -0.870469 0.774511 -0.406425 4 6 0 0.805242 1.971582 -1.735956 5 8 0 1.970371 -0.612473 -2.196311 6 6 0 0.009234 -1.805920 -2.105217 7 6 0 -1.907569 1.703195 -0.331938 8 6 0 2.070562 1.749108 -2.565093 9 8 0 0.030544 3.016212 -2.335115 10 6 0 2.808648 0.505431 -2.083619 11 8 0 -1.295675 -2.051454 -1.603966 12 8 0 -2.934517 1.022233 0.388551 13 6 0 -1.499028 3.019986 0.395527 14 8 0 2.880416 2.922450 -2.526031 15 8 0 3.220800 0.788424 -0.750761 16 6 0 -1.494858 -3.238434 -0.892522 17 6 0 -4.175074 1.719782 0.536160 18 6 0 -2.658004 3.542169 1.241647 19 8 0 -0.351462 2.802144 1.209295 20 6 0 4.019824 -0.202187 -0.084689 21 8 0 -1.221725 -3.140125 0.495810 22 6 0 -2.957954 -3.659611 -1.101932 23 6 0 -3.987025 3.249663 0.558498 24 6 0 -5.206252 1.251458 -0.487794 25 8 0 -2.461435 4.932601 1.448683 26 6 0 3.765599 -0.027681 1.424570 27 6 0 5.506921 -0.006637 -0.413482 28 6 0 -2.051751 -2.230286 1.247941 29 6 0 -3.851521 -2.618578 -0.433210 30 8 0 -3.240497 -3.784896 -2.479551 31 8 0 -5.003057 3.890433 1.335560 32 8 0 -5.655521 -0.037779 -0.087088 33 8 0 4.632562 -0.901339 2.172744 34 6 0 2.339298 -0.341705 1.851463 35 6 0 6.394483 -0.886210 0.485671 36 8 0 5.783102 -0.220714 -1.795345 37 6 0 -3.549371 -2.576728 1.065604 38 6 0 -1.655768 -2.373133 2.703585 39 8 0 -5.236960 -2.865467 -0.726760 40 6 0 6.005274 -0.727918 1.959131 41 8 0 1.976186 -1.628088 1.381169 42 8 0 7.772733 -0.633632 0.278670 43 8 0 -4.390509 -1.695751 1.782534 44 8 0 -0.366313 -1.777079 2.917445 45 8 0 6.479852 0.552365 2.356963 46 1 0 -0.749643 0.691799 -2.480966 47 1 0 0.910251 -0.782044 -0.425135 48 1 0 1.107211 2.259642 -0.722594 49 1 0 0.650659 -2.681949 -1.953667 50 1 0 -0.079104 -1.635158 -3.185951 51 1 0 -2.262324 1.961346 -1.343504 52 1 0 1.799924 1.600316 -3.615270 53 1 0 0.657265 3.749673 -2.463736 54 1 0 3.680908 0.278563 -2.700378 55 1 0 -1.276435 3.763000 -0.380004 56 1 0 3.369981 2.872149 -1.685991 57 1 0 -0.813477 -4.020903 -1.248117 58 1 0 -4.544733 1.439139 1.528639 59 1 0 -2.645732 3.000732 2.200978 60 1 0 -0.177558 3.653228 1.644722 61 1 0 3.685532 -1.202055 -0.383302 62 1 0 -3.092376 -4.628323 -0.588270 63 1 0 -3.973654 3.674044 -0.458103 64 1 0 -4.753834 1.231218 -1.488990 65 1 0 -6.054530 1.956751 -0.513639 66 1 0 -3.278402 5.252113 1.868761 67 1 0 3.979660 1.017207 1.691477 68 1 0 5.762209 1.043040 -0.232927 69 1 0 -1.878294 -1.200207 0.918541 70 1 0 -3.635825 -1.641357 -0.872802 71 1 0 -4.208304 -3.714237 -2.547568 72 1 0 -5.776150 4.047163 0.773888 73 1 0 -5.990796 -0.550070 -0.838042 74 1 0 2.301648 -0.292211 2.950648 75 1 0 1.673631 0.440772 1.460476 76 1 0 6.216382 -1.941267 0.230042 77 1 0 5.736006 -1.176257 -1.965418 78 1 0 -3.712846 -3.589292 1.476345 79 1 0 -1.635351 -3.439818 2.967665 80 1 0 -2.408934 -1.863657 3.316032 81 1 0 -5.545659 -3.559715 -0.119320 82 1 0 6.485490 -1.510082 2.561292 83 1 0 1.084943 -1.823046 1.741078 84 1 0 8.022217 0.086203 0.879003 85 1 0 -4.807931 -1.080210 1.146119 86 1 0 -0.063609 -2.035902 3.800699 87 1 0 6.302618 0.644030 3.307028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1014003 0.0472805 0.0410611 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.8932403086 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33450136 A.U. after 10 cycles Convg = 0.1898D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004256878 RMS 0.000789790 Step number 88 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 6.29D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -364.18333 0.00085 0.00194 0.00225 0.00265 Eigenvalues --- 0.00304 0.00344 0.00391 0.00426 0.00486 Eigenvalues --- 0.00525 0.00540 0.00665 0.00704 0.00750 Eigenvalues --- 0.00800 0.00950 0.00974 0.01055 0.01147 Eigenvalues --- 0.01156 0.01221 0.01262 0.01319 0.01333 Eigenvalues --- 0.01383 0.01438 0.01486 0.01548 0.01789 Eigenvalues --- 0.01912 0.02265 0.02518 0.02621 0.02760 Eigenvalues --- 0.02937 0.03002 0.03088 0.03148 0.03323 Eigenvalues --- 0.03441 0.03636 0.03958 0.04248 0.04284 Eigenvalues --- 0.04369 0.04498 0.04514 0.04532 0.04619 Eigenvalues --- 0.04655 0.04703 0.04774 0.04842 0.04876 Eigenvalues --- 0.04932 0.04940 0.05009 0.05057 0.05128 Eigenvalues --- 0.05213 0.05264 0.05273 0.05285 0.05421 Eigenvalues --- 0.05556 0.05638 0.05662 0.05776 0.05832 Eigenvalues --- 0.05906 0.05975 0.05996 0.06067 0.06126 Eigenvalues --- 0.06222 0.06296 0.06392 0.06486 0.06498 Eigenvalues --- 0.06572 0.06659 0.06756 0.06868 0.06925 Eigenvalues --- 0.06965 0.07066 0.07125 0.07163 0.07302 Eigenvalues --- 0.07331 0.07412 0.07579 0.07694 0.07994 Eigenvalues --- 0.08172 0.08377 0.08643 0.09006 0.09076 Eigenvalues --- 0.09264 0.09739 0.10138 0.10457 0.10864 Eigenvalues --- 0.10909 0.11143 0.11262 0.11363 0.11685 Eigenvalues --- 0.11816 0.12216 0.12691 0.13171 0.13584 Eigenvalues --- 0.13821 0.13905 0.14047 0.14817 0.14913 Eigenvalues --- 0.15504 0.15870 0.15965 0.16011 0.16030 Eigenvalues --- 0.16036 0.16098 0.16120 0.16216 0.16301 Eigenvalues --- 0.16419 0.16479 0.16664 0.16720 0.16974 Eigenvalues --- 0.17138 0.17217 0.17531 0.17788 0.18076 Eigenvalues --- 0.18534 0.18944 0.18978 0.19269 0.19545 Eigenvalues --- 0.19785 0.19943 0.20163 0.20331 0.20639 Eigenvalues --- 0.21114 0.21198 0.21961 0.22347 0.22611 Eigenvalues --- 0.23757 0.23920 0.24527 0.25454 0.25674 Eigenvalues --- 0.26094 0.26167 0.26491 0.26776 0.26942 Eigenvalues --- 0.26990 0.27084 0.27148 0.27481 0.27666 Eigenvalues --- 0.27849 0.27934 0.28296 0.28573 0.28943 Eigenvalues --- 0.29176 0.29580 0.31395 0.32104 0.33849 Eigenvalues --- 0.34025 0.34188 0.34217 0.34259 0.34268 Eigenvalues --- 0.34295 0.34316 0.34322 0.34331 0.34373 Eigenvalues --- 0.34395 0.34416 0.34433 0.34481 0.34502 Eigenvalues --- 0.34530 0.34546 0.34563 0.34603 0.34620 Eigenvalues --- 0.34644 0.34686 0.34738 0.34802 0.34891 Eigenvalues --- 0.34914 0.35284 0.36155 0.36717 0.37489 Eigenvalues --- 0.37711 0.37995 0.38089 0.38488 0.38722 Eigenvalues --- 0.39050 0.39143 0.39724 0.40063 0.40728 Eigenvalues --- 0.41000 0.41093 0.41228 0.41427 0.41508 Eigenvalues --- 0.41761 0.42011 0.42127 0.42272 0.42673 Eigenvalues --- 0.43182 0.43430 0.44649 0.46782 0.49025 Eigenvalues --- 0.50116 0.51021 0.51100 0.51166 0.51245 Eigenvalues --- 0.51346 0.51357 0.51410 0.51437 0.51478 Eigenvalues --- 0.51619 0.51724 0.52015 0.53563 0.55059 Eigenvalues --- 0.69592 0.80797 2.43925 6.01666 8.90749 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 250.000000 Eigenvector: 1 R1 0.03835 R2 -0.03465 R3 0.01479 R4 0.01678 R5 -0.01301 R6 0.03221 R7 0.01193 R8 -0.01129 R9 -0.02697 R10 -0.00808 R11 0.01723 R12 0.05602 R13 -0.03411 R14 0.00652 R15 0.00312 R16 0.03437 R17 0.00773 R18 -0.01486 R19 -0.06954 R20 -0.03053 R21 0.00930 R22 0.00154 R23 0.04032 R24 -0.02000 R25 0.09405 R26 0.03637 R27 0.03692 R28 -0.00797 R29 0.01191 R30 -0.00235 R31 0.02565 R32 -0.08982 R33 0.00762 R34 -0.00975 R35 -0.01747 R36 -0.01808 R37 0.01629 R38 0.03738 R39 0.00516 R40 -0.01097 R41 -0.00414 R42 0.05064 R43 0.07134 R44 0.00723 R45 -0.05783 R46 0.03550 R47 0.00316 R48 -0.00553 R49 -0.00591 R50 -0.01227 R51 0.01461 R52 0.00347 R53 -0.02470 R54 -0.00065 R55 -0.01810 R56 0.00198 R57 0.00216 R58 0.01217 R59 -0.02346 R60 0.00729 R61 0.02578 R62 -0.02865 R63 -0.01637 R64 0.03318 R65 0.04274 R66 -0.01143 R67 0.00497 R68 -0.00292 R69 0.01769 R70 -0.02066 R71 -0.05315 R72 0.01097 R73 -0.00546 R74 0.02879 R75 -0.14419 R76 -0.03463 R77 -0.00716 R78 -0.05938 R79 0.01611 R80 -0.06488 R81 0.01257 R82 0.00620 R83 -0.03763 R84 0.02638 R85 -0.01558 R86 -0.02282 R87 0.10532 R88 0.00383 R89 -0.00641 R90 -0.01312 A1 0.11877 A2 -0.00280 A3 -0.01065 A4 -0.09590 A5 0.00975 A6 -0.01660 A7 -0.03610 A8 -0.00928 A9 0.02397 A10 -0.03168 A11 -0.00199 A12 0.05592 A13 -0.24760 A14 -0.00004 A15 -0.01845 A16 0.01660 A17 -0.01576 A18 0.01989 A19 -0.00164 A20 0.03940 A21 0.05080 A22 0.04205 A23 -0.08846 A24 -0.04408 A25 0.03206 A26 0.00351 A27 0.08420 A28 -0.03697 A29 -0.01979 A30 -0.01473 A31 0.00726 A32 -0.01676 A33 0.01450 A34 0.00159 A35 -0.02145 A36 -0.02129 A37 0.00888 A38 0.01726 A39 0.00054 A40 -0.03301 A41 0.16428 A42 -0.01390 A43 -0.14118 A44 0.01760 A45 0.01188 A46 -0.16303 A47 -0.01821 A48 0.00608 A49 -0.01603 A50 0.00537 A51 0.04117 A52 -0.03197 A53 -0.00619 A54 -0.02594 A55 0.24981 A56 0.01694 A57 0.01464 A58 -0.03711 A59 0.01545 A60 -0.01735 A61 0.00699 A62 0.01836 A63 -0.12742 A64 0.04774 A65 0.12526 A66 -0.04870 A67 -0.01886 A68 -0.01158 A69 -0.00305 A70 0.01130 A71 0.00400 A72 0.00620 A73 -0.00668 A74 -0.00325 A75 -0.07229 A76 0.07058 A77 0.00349 A78 -0.03043 A79 0.04887 A80 -0.02166 A81 0.00250 A82 0.00951 A83 -0.00724 A84 -0.00195 A85 0.00745 A86 0.00095 A87 -0.00866 A88 -0.01881 A89 -0.01445 A90 0.01860 A91 0.02721 A92 -0.00742 A93 -0.00493 A94 -0.12749 A95 0.00633 A96 0.05618 A97 0.05490 A98 0.01394 A99 -0.00190 A100 0.01742 A101 0.01276 A102 0.10708 A103 -0.03810 A104 -0.06997 A105 0.01124 A106 -0.02495 A107 0.00257 A108 0.05124 A109 -0.01283 A110 -0.04295 A111 0.01075 A112 -0.00975 A113 0.02372 A114 -0.07526 A115 0.02135 A116 0.06053 A117 -0.02098 A118 -0.00955 A119 -0.04275 A120 -0.01505 A121 0.01140 A122 0.06540 A123 0.01450 A124 -0.03330 A125 -0.00576 A126 0.01217 A127 0.14201 A128 0.01628 A129 0.04486 A130 -0.05246 A131 0.00627 A132 -0.00861 A133 0.00075 A134 0.00649 A135 -0.02643 A136 0.08791 A137 -0.00461 A138 -0.07459 A139 0.05721 A140 -0.03977 A141 -0.01710 A142 -0.01583 A143 -0.04028 A144 0.00325 A145 0.06517 A146 -0.00343 A147 -0.01008 A148 -0.11214 A149 0.00558 A150 0.01677 A151 0.02635 A152 0.06791 A153 -0.00468 A154 0.06938 A155 0.03623 A156 -0.01415 A157 -0.01506 A158 -0.04350 A159 0.01113 A160 0.02831 A161 -0.00473 A162 -0.22824 A163 0.03089 A164 0.05011 A165 0.04492 D1 0.06253 D2 0.13642 D3 0.05353 D4 0.02204 D5 0.09592 D6 0.01303 D7 -0.00933 D8 0.06456 D9 -0.01833 D10 -0.03234 D11 -0.05017 D12 0.02370 D13 0.00767 D14 -0.02593 D15 -0.02862 D16 0.09116 D17 0.05757 D18 0.05487 D19 0.03521 D20 0.00162 D21 -0.00108 D22 -0.01327 D23 -0.06519 D24 -0.01812 D25 -0.08509 D26 -0.09493 D27 -0.07517 D28 -0.01565 D29 -0.02548 D30 -0.00572 D31 -0.01935 D32 -0.02918 D33 -0.00942 D34 0.08631 D35 0.10250 D36 0.04083 D37 -0.04612 D38 -0.03020 D39 -0.03966 D40 -0.01088 D41 0.00504 D42 -0.00442 D43 -0.01150 D44 0.00443 D45 -0.00503 D46 0.01778 D47 -0.00433 D48 0.00941 D49 -0.01050 D50 -0.10684 D51 -0.00564 D52 -0.17974 D53 -0.12139 D54 -0.12264 D55 0.01005 D56 0.01110 D57 0.03671 D58 -0.08720 D59 -0.04194 D60 -0.05534 D61 -0.01446 D62 0.03079 D63 0.01740 D64 -0.02532 D65 0.01994 D66 0.00655 D67 0.01632 D68 -0.07630 D69 -0.01127 D70 0.01391 D71 -0.07871 D72 -0.01368 D73 0.02842 D74 -0.06420 D75 0.00083 D76 -0.00658 D77 -0.01153 D78 -0.02145 D79 0.02749 D80 -0.01286 D81 -0.06921 D82 -0.06129 D83 -0.01994 D84 -0.02412 D85 0.00332 D86 0.08252 D87 0.02437 D88 -0.00368 D89 0.00064 D90 0.00397 D91 -0.01532 D92 -0.01100 D93 -0.00766 D94 -0.01255 D95 -0.00824 D96 -0.00490 D97 -0.00809 D98 0.01656 D99 -0.00101 D100 -0.10282 D101 -0.06182 D102 -0.08320 D103 0.04910 D104 0.00726 D105 0.00108 D106 -0.02903 D107 -0.01817 D108 -0.03398 D109 0.01111 D110 0.02197 D111 0.00616 D112 0.00298 D113 0.01384 D114 -0.00197 D115 -0.01889 D116 -0.03244 D117 -0.02901 D118 0.03496 D119 0.02141 D120 0.02483 D121 0.01905 D122 0.00550 D123 0.00893 D124 0.00818 D125 0.01653 D126 -0.01893 D127 0.02925 D128 0.03759 D129 0.00214 D130 0.02938 D131 0.03773 D132 0.00227 D133 0.01740 D134 0.00511 D135 0.01060 D136 0.00824 D137 -0.00405 D138 0.00144 D139 0.00661 D140 -0.00568 D141 -0.00019 D142 -0.00626 D143 0.00776 D144 0.00179 D145 -0.01988 D146 -0.01164 D147 -0.02177 D148 0.00395 D149 0.01218 D150 0.00205 D151 -0.01015 D152 -0.00192 D153 -0.01205 D154 -0.03310 D155 -0.04865 D156 -0.03977 D157 0.03118 D158 0.01562 D159 0.02451 D160 0.00426 D161 -0.01130 D162 -0.00241 D163 0.00641 D164 0.04715 D165 0.00308 D166 0.00407 D167 -0.03827 D168 0.00348 D169 0.00203 D170 -0.04031 D171 0.00144 D172 0.00739 D173 -0.03494 D174 0.00681 D175 -0.01116 D176 0.00089 D177 0.00116 D178 -0.00943 D179 0.00479 D180 0.00075 D181 0.07012 D182 0.02823 D183 0.07077 D184 -0.03151 D185 0.06280 D186 0.00055 D187 0.03572 D188 0.01973 D189 0.00259 D190 0.00132 D191 -0.01467 D192 -0.03181 D193 0.03826 D194 0.02228 D195 0.00514 D196 -0.02215 D197 0.02990 D198 0.02942 D199 -0.05891 D200 -0.00685 D201 -0.00734 D202 -0.02963 D203 0.02243 D204 0.02195 D205 -0.01195 D206 -0.00231 D207 -0.01698 D208 -0.01831 D209 -0.06229 D210 -0.02890 D211 0.02216 D212 -0.02182 D213 0.01157 D214 0.00967 D215 -0.03431 D216 -0.00091 D217 -0.04585 D218 -0.01198 D219 -0.01919 D220 -0.02831 D221 0.00557 D222 -0.00165 D223 -0.02236 D224 0.01152 D225 0.00430 D226 -0.00880 D227 -0.02713 D228 -0.00246 D229 -0.01389 D230 -0.03221 D231 -0.00755 D232 -0.00592 D233 -0.02424 D234 0.00042 D235 0.01287 D236 0.03216 D237 -0.00017 D238 0.03176 D239 -0.00881 D240 0.00813 D241 -0.03882 D242 0.00279 D243 -0.00004 D244 -0.00897 D245 0.01628 D246 0.00177 D247 0.03020 D248 0.05545 D249 0.04094 D250 -0.02291 D251 0.00234 D252 -0.01217 D253 -0.08148 D254 -0.05652 D255 -0.06166 D256 -0.02770 D257 -0.02509 D258 -0.05279 D259 0.01099 D260 -0.03756 D261 0.01764 D262 0.01077 D263 0.01640 D264 0.01963 DIIS coeff's: 1.79483 -0.67835 -0.54405 0.26348 0.52487 DIIS coeff's: -0.41370 0.20405 -0.16428 0.11079 0.25071 DIIS coeff's: -0.39847 0.03848 0.01004 0.04899 -0.05492 DIIS coeff's: -0.03619 0.03468 -0.01818 -0.00178 0.02899 Cosine: 0.918 > 0.000 Length: 1.493 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00578725 RMS(Int)= 0.00002118 Iteration 2 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92996 0.00049 0.00021 -0.00013 0.00007 2.93003 R2 2.71272 -0.00065 0.00016 0.00000 0.00017 2.71289 R3 2.90165 0.00028 0.00029 -0.00012 0.00017 2.90182 R4 2.07958 0.00033 -0.00010 0.00007 -0.00003 2.07956 R5 2.72390 -0.00000 -0.00014 -0.00003 -0.00018 2.72372 R6 2.89841 0.00059 -0.00011 -0.00009 -0.00019 2.89822 R7 2.06315 0.00021 -0.00004 -0.00006 -0.00010 2.06304 R8 2.63451 -0.00034 0.00031 -0.00012 0.00019 2.63470 R9 2.88949 -0.00047 0.00014 0.00008 0.00023 2.88972 R10 2.70594 -0.00011 -0.00022 0.00002 -0.00021 2.70573 R11 2.07101 0.00032 0.00002 -0.00001 0.00001 2.07102 R12 2.64907 0.00119 0.00010 -0.00007 0.00003 2.64910 R13 2.68203 -0.00033 0.00014 0.00008 0.00022 2.68225 R14 2.07166 0.00011 -0.00003 -0.00006 -0.00009 2.07157 R15 2.07436 0.00005 0.00004 -0.00001 0.00002 2.07438 R16 2.69737 0.00063 -0.00026 0.00003 -0.00023 2.69714 R17 2.94582 0.00015 -0.00026 0.00004 -0.00022 2.94560 R18 2.08364 -0.00027 0.00004 0.00006 0.00010 2.08374 R19 2.88040 -0.00115 -0.00009 -0.00007 -0.00015 2.88025 R20 2.69518 -0.00056 0.00028 -0.00003 0.00025 2.69543 R21 2.06859 0.00017 0.00003 -0.00003 0.00001 2.06859 R22 1.83925 0.00002 0.00013 0.00006 0.00019 1.83943 R23 2.69010 0.00063 -0.00035 -0.00007 -0.00042 2.68968 R24 2.06379 -0.00038 0.00009 -0.00003 0.00006 2.06385 R25 2.64207 0.00189 -0.00032 -0.00000 -0.00032 2.64175 R26 2.70392 0.00056 0.00054 -0.00012 0.00042 2.70434 R27 2.88567 0.00075 0.00017 -0.00002 0.00015 2.88582 R28 2.69018 -0.00013 0.00004 0.00008 0.00012 2.69029 R29 2.07273 0.00021 -0.00003 -0.00002 -0.00005 2.07269 R30 1.83981 -0.00006 -0.00012 0.00001 -0.00012 1.83970 R31 2.71451 0.00052 0.00005 -0.00010 -0.00005 2.71446 R32 2.68030 -0.00149 0.00015 -0.00006 0.00009 2.68040 R33 2.90422 0.00024 0.00028 -0.00011 0.00017 2.90439 R34 2.07266 -0.00020 0.00002 -0.00000 0.00002 2.07268 R35 2.91312 -0.00030 -0.00026 0.00002 -0.00024 2.91288 R36 2.88525 -0.00039 0.00016 -0.00001 0.00015 2.88540 R37 2.07046 0.00032 -0.00003 0.00000 -0.00003 2.07043 R38 2.87745 0.00077 -0.00006 -0.00004 -0.00010 2.87735 R39 2.68235 0.00011 -0.00006 0.00006 -0.00000 2.68235 R40 2.08181 -0.00021 -0.00003 0.00002 -0.00001 2.08180 R41 1.83623 -0.00006 -0.00004 -0.00001 -0.00005 1.83618 R42 2.91100 0.00080 -0.00003 -0.00004 -0.00007 2.91093 R43 2.90170 0.00142 -0.00025 0.00019 -0.00006 2.90164 R44 2.07066 0.00013 -0.00000 -0.00000 -0.00000 2.07066 R45 2.72701 -0.00082 0.00016 -0.00006 0.00011 2.72711 R46 2.88417 0.00060 -0.00016 0.00006 -0.00009 2.88408 R47 2.66804 0.00007 -0.00000 -0.00004 -0.00004 2.66800 R48 2.08755 -0.00011 -0.00007 0.00003 -0.00005 2.08750 R49 2.70352 -0.00011 0.00011 -0.00005 0.00006 2.70357 R50 2.08192 -0.00024 0.00001 0.00001 0.00002 2.08194 R51 2.68882 0.00040 -0.00007 0.00007 -0.00000 2.68882 R52 2.07654 0.00004 -0.00007 -0.00003 -0.00011 2.07643 R53 2.08529 -0.00048 0.00006 -0.00000 0.00006 2.08535 R54 1.83798 0.00001 -0.00002 -0.00000 -0.00002 1.83797 R55 2.72191 -0.00037 0.00002 0.00002 0.00004 2.72195 R56 2.87536 -0.00016 -0.00009 -0.00009 -0.00018 2.87518 R57 2.07771 0.00005 0.00000 0.00003 0.00003 2.07774 R58 2.90913 0.00023 -0.00003 -0.00010 -0.00012 2.90901 R59 2.69354 -0.00048 0.00029 -0.00013 0.00016 2.69370 R60 2.06974 0.00015 -0.00004 -0.00000 -0.00004 2.06970 R61 2.92519 0.00049 0.00000 -0.00003 -0.00003 2.92517 R62 2.86349 -0.00047 -0.00007 -0.00004 -0.00011 2.86338 R63 2.06979 -0.00032 0.00003 0.00002 0.00005 2.06984 R64 2.89041 0.00047 0.00020 0.00001 0.00021 2.89062 R65 2.71659 0.00079 0.00018 0.00002 0.00020 2.71679 R66 2.06554 -0.00022 0.00001 0.00000 0.00001 2.06555 R67 1.83826 0.00011 -0.00002 -0.00001 -0.00004 1.83822 R68 1.82993 -0.00005 0.00002 -0.00001 0.00002 1.82994 R69 1.83097 0.00028 0.00011 -0.00009 0.00001 1.83099 R70 2.64565 -0.00040 0.00027 -0.00007 0.00019 2.64584 R71 2.67769 -0.00106 0.00018 -0.00002 0.00016 2.67785 R72 2.08048 0.00021 -0.00012 0.00002 -0.00009 2.08039 R73 2.07720 -0.00011 0.00001 0.00004 0.00005 2.07725 R74 2.89543 0.00054 0.00004 -0.00007 -0.00003 2.89540 R75 2.67663 -0.00266 0.00029 -0.00004 0.00025 2.67688 R76 2.07888 -0.00063 0.00006 0.00013 0.00018 2.07906 R77 1.83625 -0.00012 -0.00008 0.00006 -0.00001 1.83624 R78 2.67089 -0.00109 -0.00011 -0.00006 -0.00017 2.67072 R79 2.08788 0.00031 -0.00006 0.00003 -0.00003 2.08786 R80 2.71471 -0.00147 0.00015 0.00003 0.00018 2.71489 R81 2.07695 0.00024 -0.00007 0.00001 -0.00006 2.07689 R82 2.07174 0.00012 0.00004 -0.00001 0.00003 2.07177 R83 1.83825 -0.00071 0.00003 -0.00001 0.00001 1.83826 R84 2.68755 0.00050 -0.00049 0.00006 -0.00043 2.68711 R85 2.07439 -0.00030 0.00011 0.00003 0.00013 2.07452 R86 1.85333 -0.00051 -0.00003 -0.00004 -0.00007 1.85327 R87 1.83294 0.00200 -0.00009 -0.00008 -0.00016 1.83278 R88 1.84977 0.00008 0.00020 0.00004 0.00023 1.85000 R89 1.83095 -0.00010 -0.00001 -0.00000 -0.00001 1.83094 R90 1.83453 -0.00023 0.00003 0.00000 0.00004 1.83457 A1 1.81947 0.00191 -0.00028 0.00005 -0.00023 1.81924 A2 1.98165 0.00006 -0.00021 -0.00019 -0.00041 1.98124 A3 1.92729 -0.00023 0.00017 0.00012 0.00029 1.92758 A4 1.93985 -0.00161 0.00026 0.00009 0.00035 1.94020 A5 1.91073 0.00024 0.00002 -0.00010 -0.00008 1.91065 A6 1.88417 -0.00034 0.00004 0.00004 0.00008 1.88425 A7 2.00394 -0.00069 0.00057 -0.00004 0.00052 2.00446 A8 1.98459 -0.00041 0.00021 0.00045 0.00066 1.98526 A9 1.88914 0.00036 -0.00031 -0.00008 -0.00040 1.88875 A10 1.76389 -0.00056 -0.00015 -0.00012 -0.00026 1.76363 A11 1.90083 0.00012 -0.00023 -0.00005 -0.00028 1.90056 A12 1.91763 0.00122 -0.00010 -0.00018 -0.00028 1.91735 A13 2.06584 -0.00408 -0.00014 0.00014 -0.00000 2.06584 A14 1.98971 -0.00010 -0.00047 0.00025 -0.00022 1.98949 A15 1.89036 -0.00037 0.00074 -0.00010 0.00063 1.89099 A16 1.86953 0.00038 0.00005 -0.00002 0.00002 1.86955 A17 1.90387 -0.00022 -0.00038 0.00009 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0.00443 -0.83570 D126 -2.90741 -0.00039 0.00384 0.00091 0.00475 -2.90265 D127 -2.76512 0.00050 0.00426 0.00094 0.00520 -2.75992 D128 1.39271 0.00071 0.00369 0.00094 0.00463 1.39735 D129 -0.67455 0.00000 0.00408 0.00088 0.00495 -0.66960 D130 -0.71772 0.00056 0.00444 0.00076 0.00520 -0.71252 D131 -2.84307 0.00077 0.00388 0.00075 0.00463 -2.83845 D132 1.37284 0.00006 0.00426 0.00069 0.00495 1.37779 D133 1.15531 0.00032 -0.00046 -0.00003 -0.00049 1.15481 D134 -3.03611 0.00008 -0.00071 -0.00006 -0.00077 -3.03688 D135 -0.96574 0.00019 -0.00096 0.00004 -0.00091 -0.96665 D136 -3.02489 0.00017 -0.00016 -0.00019 -0.00034 -3.02523 D137 -0.93312 -0.00008 -0.00041 -0.00021 -0.00062 -0.93374 D138 1.13726 0.00004 -0.00065 -0.00011 -0.00076 1.13649 D139 -0.89601 0.00013 -0.00011 -0.00017 -0.00029 -0.89630 D140 1.19576 -0.00012 -0.00037 -0.00020 -0.00057 1.19519 D141 -3.01705 0.00000 -0.00061 -0.00010 -0.00071 -3.01776 D142 2.99468 -0.00009 0.00140 -0.00029 0.00111 2.99579 D143 0.86877 0.00012 0.00099 -0.00018 0.00081 0.86958 D144 -1.23144 0.00004 0.00108 -0.00016 0.00092 -1.23052 D145 -3.04413 -0.00034 -0.00087 -0.00045 -0.00132 -3.04545 D146 1.14165 -0.00011 -0.00080 -0.00051 -0.00132 1.14034 D147 -0.95800 -0.00034 -0.00074 -0.00058 -0.00132 -0.95932 D148 -0.94391 0.00004 -0.00131 -0.00059 -0.00190 -0.94581 D149 -3.04131 0.00028 -0.00125 -0.00064 -0.00189 -3.04320 D150 1.14222 0.00004 -0.00118 -0.00072 -0.00190 1.14032 D151 1.18230 -0.00021 -0.00135 -0.00055 -0.00190 1.18040 D152 -0.91510 0.00002 -0.00129 -0.00060 -0.00189 -0.91699 D153 -3.01475 -0.00021 -0.00122 -0.00068 -0.00190 -3.01665 D154 2.95973 -0.00056 0.00053 0.00087 0.00140 2.96113 D155 -1.12957 -0.00085 0.00049 0.00102 0.00151 -1.12806 D156 0.88277 -0.00069 0.00058 0.00084 0.00142 0.88420 D157 0.90227 0.00054 0.00028 0.00066 0.00094 0.90321 D158 3.09616 0.00024 0.00023 0.00081 0.00104 3.09720 D159 -1.17469 0.00041 0.00033 0.00063 0.00096 -1.17373 D160 -1.20308 0.00011 0.00049 0.00068 0.00118 -1.20190 D161 0.99080 -0.00018 0.00045 0.00083 0.00128 0.99208 D162 3.00314 -0.00002 0.00054 0.00066 0.00120 3.00434 D163 0.96999 0.00002 -0.00245 -0.00008 -0.00253 0.96746 D164 3.06499 0.00050 -0.00264 0.00009 -0.00254 3.06245 D165 -1.13966 -0.00007 -0.00255 0.00014 -0.00241 -1.14207 D166 -1.06752 -0.00002 -0.00251 -0.00027 -0.00278 -1.07030 D167 3.02169 -0.00080 -0.00276 -0.00037 -0.00313 3.01856 D168 1.01309 -0.00001 -0.00310 -0.00034 -0.00344 1.00965 D169 3.09266 -0.00001 -0.00224 -0.00018 -0.00242 3.09024 D170 0.89868 -0.00079 -0.00250 -0.00028 -0.00277 0.89591 D171 -1.10992 0.00000 -0.00283 -0.00025 -0.00308 -1.11300 D172 0.95572 0.00012 -0.00250 -0.00031 -0.00281 0.95291 D173 -1.23826 -0.00066 -0.00276 -0.00041 -0.00317 -1.24143 D174 3.03632 0.00013 -0.00310 -0.00038 -0.00348 3.03285 D175 -2.77836 -0.00023 0.00494 0.00043 0.00537 -2.77300 D176 -0.67814 0.00006 0.00414 0.00022 0.00436 -0.67378 D177 1.44146 0.00003 0.00461 0.00036 0.00497 1.44643 D178 -1.49824 -0.00022 0.00270 0.00015 0.00285 -1.49539 D179 2.73613 0.00010 0.00282 0.00020 0.00302 2.73915 D180 0.67121 -0.00001 0.00289 0.00015 0.00303 0.67425 D181 -2.70856 0.00142 0.01616 0.00399 0.02015 -2.68841 D182 -0.60415 0.00056 0.01642 0.00394 0.02036 -0.58379 D183 1.48687 0.00141 0.01574 0.00404 0.01978 1.50665 D184 1.01587 -0.00049 0.00115 0.00026 0.00142 1.01729 D185 -3.09827 0.00097 0.00104 0.00048 0.00152 -3.09674 D186 -1.05746 -0.00003 0.00114 0.00038 0.00151 -1.05594 D187 0.92017 0.00059 -0.00003 0.00059 0.00056 0.92073 D188 3.03481 0.00029 0.00004 0.00061 0.00066 3.03546 D189 -1.21891 0.00004 0.00013 0.00059 0.00073 -1.21818 D190 -1.20519 0.00002 0.00044 0.00064 0.00108 -1.20411 D191 0.90945 -0.00028 0.00051 0.00067 0.00118 0.91062 D192 2.93892 -0.00053 0.00059 0.00065 0.00125 2.94016 D193 3.02150 0.00067 0.00006 0.00071 0.00077 3.02227 D194 -1.14705 0.00037 0.00013 0.00074 0.00086 -1.14619 D195 0.88242 0.00012 0.00022 0.00072 0.00093 0.88335 D196 -0.86218 -0.00039 0.00117 -0.00027 0.00090 -0.86128 D197 -3.05137 0.00058 0.00119 -0.00037 0.00082 -3.05055 D198 1.17094 0.00057 0.00067 -0.00035 0.00032 1.17126 D199 -3.06049 -0.00111 0.00155 -0.00050 0.00105 -3.05945 D200 1.03351 -0.00013 0.00156 -0.00061 0.00096 1.03447 D201 -1.02737 -0.00015 0.00105 -0.00058 0.00047 -1.02691 D202 1.21198 -0.00055 0.00128 -0.00030 0.00098 1.21296 D203 -0.97720 0.00042 0.00129 -0.00040 0.00089 -0.97631 D204 -3.03808 0.00041 0.00077 -0.00038 0.00040 -3.03769 D205 -1.28262 -0.00027 -0.00054 -0.00145 -0.00199 -1.28461 D206 0.90645 -0.00008 -0.00041 -0.00139 -0.00180 0.90465 D207 2.95426 -0.00035 -0.00048 -0.00140 -0.00188 2.95238 D208 -0.93847 -0.00031 -0.00015 -0.00017 -0.00032 -0.93879 D209 -3.13346 -0.00111 -0.00018 -0.00023 -0.00041 -3.13387 D210 1.09667 -0.00051 -0.00047 -0.00041 -0.00088 1.09578 D211 -2.99911 0.00038 -0.00003 -0.00018 -0.00021 -2.99932 D212 1.08910 -0.00042 -0.00006 -0.00024 -0.00031 1.08879 D213 -0.96397 0.00018 -0.00035 -0.00042 -0.00078 -0.96474 D214 1.18174 0.00018 -0.00020 -0.00024 -0.00043 1.18131 D215 -1.01324 -0.00062 -0.00023 -0.00030 -0.00052 -1.01376 D216 -3.06630 -0.00002 -0.00051 -0.00048 -0.00100 -3.06730 D217 1.25972 -0.00078 0.00092 0.00056 0.00149 1.26121 D218 -0.85608 -0.00019 0.00079 0.00054 0.00134 -0.85474 D219 -2.92919 -0.00029 0.00079 0.00057 0.00136 -2.92783 D220 -2.92224 -0.00046 0.00086 0.00058 0.00144 -2.92080 D221 1.24514 0.00012 0.00073 0.00056 0.00129 1.24643 D222 -0.82797 0.00003 0.00073 0.00059 0.00131 -0.82666 D223 -0.82496 -0.00045 0.00101 0.00050 0.00151 -0.82345 D224 -2.94075 0.00013 0.00088 0.00048 0.00136 -2.93939 D225 1.26932 0.00004 0.00088 0.00051 0.00139 1.27070 D226 1.02364 -0.00020 0.00294 0.00040 0.00334 1.02698 D227 -3.07737 -0.00054 0.00286 0.00034 0.00320 -3.07417 D228 -1.00775 -0.00007 0.00324 0.00051 0.00375 -1.00400 D229 -3.08907 -0.00029 0.00311 0.00053 0.00364 -3.08543 D230 -0.90690 -0.00063 0.00303 0.00047 0.00349 -0.90340 D231 1.16273 -0.00016 0.00341 0.00063 0.00404 1.16677 D232 -1.04873 -0.00014 0.00348 0.00052 0.00400 -1.04473 D233 1.13344 -0.00048 0.00340 0.00046 0.00386 1.13730 D234 -3.08012 -0.00001 0.00377 0.00063 0.00440 -3.07571 D235 1.41861 0.00022 -0.00128 -0.00013 -0.00141 1.41720 D236 -0.73716 0.00061 -0.00100 -0.00018 -0.00118 -0.73834 D237 -2.81952 -0.00003 -0.00113 -0.00019 -0.00132 -2.82083 D238 -0.99765 0.00057 0.00035 0.00024 0.00060 -0.99705 D239 1.10330 -0.00019 0.00104 0.00025 0.00130 1.10460 D240 -3.08539 0.00015 0.00070 0.00027 0.00097 -3.08442 D241 3.05795 -0.00067 -0.00163 0.00065 -0.00098 3.05697 D242 0.98258 0.00014 -0.00211 0.00067 -0.00144 0.98114 D243 -1.11956 -0.00005 -0.00179 0.00051 -0.00128 -1.12083 D244 0.89215 -0.00017 -0.00171 -0.00026 -0.00197 0.89018 D245 -1.28009 0.00029 -0.00221 -0.00034 -0.00255 -1.28264 D246 2.92683 0.00002 -0.00223 -0.00031 -0.00254 2.92429 D247 3.08404 0.00058 -0.00243 -0.00027 -0.00270 3.08134 D248 0.91179 0.00104 -0.00293 -0.00034 -0.00327 0.90852 D249 -1.16447 0.00077 -0.00294 -0.00032 -0.00326 -1.16773 D250 -1.16506 -0.00042 -0.00132 -0.00033 -0.00165 -1.16671 D251 2.94588 0.00004 -0.00183 -0.00041 -0.00223 2.94365 D252 0.86962 -0.00023 -0.00184 -0.00038 -0.00222 0.86740 D253 1.54438 -0.00151 0.01146 0.00118 0.01265 1.55703 D254 -0.63705 -0.00107 0.01151 0.00112 0.01263 -0.62442 D255 -2.66277 -0.00115 0.01127 0.00124 0.01251 -2.65026 D256 1.83491 -0.00050 0.00111 0.00133 0.00243 1.83735 D257 -0.31015 -0.00050 0.00160 0.00146 0.00306 -0.30709 D258 -2.38906 -0.00099 0.00132 0.00146 0.00278 -2.38628 D259 -2.94744 0.00018 0.00427 0.00044 0.00472 -2.94273 D260 -0.84646 -0.00068 0.00441 0.00043 0.00484 -0.84162 D261 1.25918 0.00029 0.00419 0.00049 0.00468 1.26387 D262 1.05207 0.00022 -0.00282 -0.00088 -0.00370 1.04837 D263 -3.06766 0.00029 -0.00229 -0.00087 -0.00316 -3.07082 D264 -0.99085 0.00035 -0.00230 -0.00088 -0.00318 -0.99404 Item Value Threshold Converged? Maximum Force 0.004257 0.002500 NO RMS Force 0.000790 0.001667 YES Maximum Displacement 0.031669 0.010000 NO RMS Displacement 0.005792 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083664 0.727415 -1.604600 2 6 0 0.718594 -0.593899 -1.483846 3 8 0 -0.870672 0.773461 -0.404835 4 6 0 0.804142 1.973686 -1.733468 5 8 0 1.971332 -0.609095 -2.196479 6 6 0 0.011876 -1.804576 -2.105906 7 6 0 -1.907427 1.702494 -0.328021 8 6 0 2.069745 1.752397 -2.562713 9 8 0 0.029679 3.018807 -2.331813 10 6 0 2.808951 0.509149 -2.082100 11 8 0 -1.295038 -2.048501 -1.608787 12 8 0 -2.933766 1.021170 0.392754 13 6 0 -1.497694 3.018085 0.400696 14 8 0 2.878154 2.926908 -2.523983 15 8 0 3.220669 0.790276 -0.748950 16 6 0 -1.497693 -3.236667 -0.900643 17 6 0 -4.174296 1.719038 0.541202 18 6 0 -2.657074 3.541603 1.245583 19 8 0 -0.351802 2.797468 1.216182 20 6 0 4.020618 -0.201172 -0.085294 21 8 0 -1.223588 -3.143800 0.487923 22 6 0 -2.962268 -3.652227 -1.111603 23 6 0 -3.985958 3.248771 0.562422 24 6 0 -5.206677 1.249501 -0.481105 25 8 0 -2.460321 4.932237 1.451077 26 6 0 3.766000 -0.032840 1.424563 27 6 0 5.507450 -0.001159 -0.412437 28 6 0 -2.051662 -2.236577 1.245453 29 6 0 -3.851070 -2.610024 -0.438481 30 8 0 -3.245427 -3.771168 -2.489635 31 8 0 -5.001823 3.890137 1.339266 32 8 0 -5.660514 -0.036443 -0.075009 33 8 0 4.633385 -0.909680 2.168555 34 6 0 2.339875 -0.348792 1.850280 35 6 0 6.396616 -0.883052 0.482739 36 8 0 5.784239 -0.208119 -1.795350 37 6 0 -3.550025 -2.578555 1.060922 38 6 0 -1.656063 -2.389145 2.700155 39 8 0 -5.237623 -2.847176 -0.735299 40 6 0 6.006191 -0.733898 1.956814 41 8 0 1.977165 -1.633747 1.375530 42 8 0 7.774153 -0.624790 0.277102 43 8 0 -4.389293 -1.700453 1.783374 44 8 0 -0.366068 -1.795584 2.918276 45 8 0 6.479875 0.543754 2.363261 46 1 0 -0.750278 0.693729 -2.479522 47 1 0 0.911560 -0.780520 -0.425649 48 1 0 1.105950 2.260945 -0.719824 49 1 0 0.652184 -2.680588 -1.949957 50 1 0 -0.072315 -1.635855 -3.187303 51 1 0 -2.263073 1.962037 -1.338975 52 1 0 1.799072 1.603441 -3.612862 53 1 0 0.657990 3.750303 -2.464554 54 1 0 3.681445 0.283502 -2.699038 55 1 0 -1.272618 3.761181 -0.374006 56 1 0 3.368468 2.877776 -1.684381 57 1 0 -0.819017 -4.020420 -1.258600 58 1 0 -4.542806 1.439249 1.534333 59 1 0 -2.645296 3.001118 2.205450 60 1 0 -0.173883 3.649206 1.648636 61 1 0 3.688398 -1.200622 -0.387594 62 1 0 -3.100196 -4.622407 -0.601705 63 1 0 -3.972635 3.672679 -0.454389 64 1 0 -4.753988 1.223888 -1.481995 65 1 0 -6.052984 1.957065 -0.510631 66 1 0 -3.277010 5.252307 1.871249 67 1 0 3.979737 1.010992 1.695889 68 1 0 5.760601 1.048123 -0.226775 69 1 0 -1.875898 -1.204944 0.922108 70 1 0 -3.628917 -1.631593 -0.872147 71 1 0 -4.212534 -3.692107 -2.558085 72 1 0 -5.775924 4.044220 0.778235 73 1 0 -5.980773 -0.558398 -0.825872 74 1 0 2.301675 -0.303108 2.949561 75 1 0 1.674128 0.434849 1.461696 76 1 0 6.220981 -1.937297 0.221699 77 1 0 5.740804 -1.163034 -1.969822 78 1 0 -3.715722 -3.593534 1.464716 79 1 0 -1.636742 -3.457487 2.957384 80 1 0 -2.408816 -1.882896 3.315805 81 1 0 -5.551150 -3.543903 -0.133183 82 1 0 6.486225 -1.519721 2.554468 83 1 0 1.086387 -1.830469 1.735528 84 1 0 8.024760 0.084712 0.889016 85 1 0 -4.807295 -1.081198 1.150764 86 1 0 -0.062149 -2.064061 3.798220 87 1 0 6.299004 0.630215 3.313149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1014155 0.0472650 0.0410583 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.6737700553 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33451239 A.U. after 9 cycles Convg = 0.4786D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004632272 RMS 0.000809230 Step number 89 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 5.74D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -527.47022 0.00095 0.00177 0.00210 0.00253 Eigenvalues --- 0.00291 0.00343 0.00377 0.00429 0.00486 Eigenvalues --- 0.00498 0.00533 0.00614 0.00666 0.00755 Eigenvalues --- 0.00798 0.00945 0.00979 0.01049 0.01134 Eigenvalues --- 0.01150 0.01223 0.01261 0.01318 0.01330 Eigenvalues --- 0.01381 0.01436 0.01488 0.01547 0.01774 Eigenvalues --- 0.01897 0.02235 0.02472 0.02599 0.02711 Eigenvalues --- 0.02927 0.03004 0.03093 0.03135 0.03319 Eigenvalues --- 0.03441 0.03607 0.03874 0.04247 0.04284 Eigenvalues --- 0.04373 0.04498 0.04507 0.04530 0.04618 Eigenvalues --- 0.04657 0.04703 0.04774 0.04840 0.04871 Eigenvalues --- 0.04924 0.04940 0.04998 0.05058 0.05123 Eigenvalues --- 0.05208 0.05257 0.05278 0.05289 0.05430 Eigenvalues --- 0.05559 0.05639 0.05663 0.05776 0.05829 Eigenvalues --- 0.05887 0.05974 0.05990 0.06066 0.06128 Eigenvalues --- 0.06219 0.06295 0.06389 0.06483 0.06499 Eigenvalues --- 0.06571 0.06668 0.06757 0.06879 0.06914 Eigenvalues --- 0.06962 0.07065 0.07119 0.07151 0.07295 Eigenvalues --- 0.07324 0.07413 0.07580 0.07694 0.07902 Eigenvalues --- 0.08160 0.08372 0.08643 0.08989 0.09070 Eigenvalues --- 0.09314 0.09739 0.10135 0.10478 0.10812 Eigenvalues --- 0.10906 0.11149 0.11260 0.11363 0.11675 Eigenvalues --- 0.11801 0.12101 0.12671 0.13191 0.13562 Eigenvalues --- 0.13817 0.13924 0.14046 0.14895 0.15083 Eigenvalues --- 0.15366 0.15869 0.15974 0.16014 0.16029 Eigenvalues --- 0.16036 0.16095 0.16124 0.16209 0.16364 Eigenvalues --- 0.16429 0.16434 0.16646 0.16724 0.16988 Eigenvalues --- 0.17138 0.17162 0.17533 0.17812 0.18083 Eigenvalues --- 0.18541 0.18969 0.19039 0.19235 0.19487 Eigenvalues --- 0.19842 0.19949 0.20158 0.20391 0.20970 Eigenvalues --- 0.21043 0.21239 0.22110 0.22346 0.22579 Eigenvalues --- 0.23865 0.23993 0.24568 0.25422 0.25646 Eigenvalues --- 0.26092 0.26200 0.26525 0.26749 0.26954 Eigenvalues --- 0.27000 0.27139 0.27163 0.27442 0.27683 Eigenvalues --- 0.27850 0.27871 0.28317 0.28603 0.28959 Eigenvalues --- 0.29169 0.29809 0.31504 0.32209 0.33846 Eigenvalues --- 0.34050 0.34179 0.34214 0.34257 0.34268 Eigenvalues --- 0.34296 0.34316 0.34325 0.34330 0.34374 Eigenvalues --- 0.34395 0.34418 0.34434 0.34489 0.34498 Eigenvalues --- 0.34537 0.34543 0.34578 0.34603 0.34615 Eigenvalues --- 0.34639 0.34680 0.34740 0.34803 0.34910 Eigenvalues --- 0.34922 0.35248 0.36055 0.36729 0.37647 Eigenvalues --- 0.37786 0.37999 0.38103 0.38493 0.38897 Eigenvalues --- 0.39055 0.39148 0.39752 0.40062 0.40677 Eigenvalues --- 0.41016 0.41168 0.41241 0.41427 0.41601 Eigenvalues --- 0.41830 0.42071 0.42150 0.42293 0.42694 Eigenvalues --- 0.43167 0.43911 0.44845 0.46892 0.49008 Eigenvalues --- 0.50129 0.51033 0.51101 0.51161 0.51246 Eigenvalues --- 0.51335 0.51381 0.51421 0.51472 0.51488 Eigenvalues --- 0.51669 0.51747 0.52504 0.54082 0.54894 Eigenvalues --- 0.70100 0.80118 2.41186 5.48873 8.91422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 250.000000 Eigenvector: 1 R1 0.03990 R2 -0.03448 R3 0.01427 R4 0.01649 R5 -0.01561 R6 0.03173 R7 0.01191 R8 -0.01007 R9 -0.02710 R10 -0.00804 R11 0.01721 R12 0.05386 R13 -0.03745 R14 0.00663 R15 0.00306 R16 0.03448 R17 0.00749 R18 -0.01475 R19 -0.07014 R20 -0.03082 R21 0.00922 R22 0.00141 R23 0.04173 R24 -0.01986 R25 0.09138 R26 0.03683 R27 0.03583 R28 -0.00807 R29 0.01187 R30 -0.00191 R31 0.02519 R32 -0.09132 R33 0.00635 R34 -0.00948 R35 -0.01721 R36 -0.01726 R37 0.01596 R38 0.03635 R39 0.00508 R40 -0.01076 R41 -0.00420 R42 0.05196 R43 0.06990 R44 0.00716 R45 -0.06044 R46 0.03607 R47 0.00294 R48 -0.00540 R49 -0.00598 R50 -0.01202 R51 0.01354 R52 0.00367 R53 -0.02432 R54 -0.00079 R55 -0.01749 R56 0.00458 R57 0.00210 R58 0.01194 R59 -0.02310 R60 0.00709 R61 0.02557 R62 -0.02905 R63 -0.01600 R64 0.03445 R65 0.04245 R66 -0.01124 R67 0.00473 R68 -0.00293 R69 0.01842 R70 -0.02061 R71 -0.05184 R72 0.01081 R73 -0.00535 R74 0.02844 R75 -0.14301 R76 -0.03436 R77 -0.00712 R78 -0.05885 R79 0.01588 R80 -0.06132 R81 0.01244 R82 0.00609 R83 -0.03697 R84 0.02657 R85 -0.01540 R86 -0.02159 R87 0.10382 R88 0.00381 R89 -0.00652 R90 -0.01307 A1 0.12036 A2 -0.00381 A3 -0.01038 A4 -0.09673 A5 0.00907 A6 -0.01595 A7 -0.03539 A8 -0.00781 A9 0.02490 A10 -0.03069 A11 -0.00396 A12 0.05350 A13 -0.25030 A14 0.00109 A15 -0.01812 A16 0.01559 A17 -0.01616 A18 0.01949 A19 -0.00127 A20 0.03802 A21 0.04234 A22 0.04359 A23 -0.08538 A24 -0.04427 A25 0.03727 A26 0.00274 A27 0.08569 A28 -0.03945 A29 -0.01914 A30 -0.01433 A31 0.00639 A32 -0.01595 A33 0.01266 A34 0.00143 A35 -0.02026 A36 -0.02001 A37 0.00897 A38 0.01678 A39 -0.00029 A40 -0.03092 A41 0.16264 A42 -0.01539 A43 -0.14267 A44 0.01842 A45 0.01372 A46 -0.17340 A47 -0.01892 A48 0.00648 A49 -0.01630 A50 0.00545 A51 0.04086 A52 -0.03200 A53 -0.00603 A54 -0.02624 A55 0.25272 A56 0.01286 A57 0.01732 A58 -0.03698 A59 0.01684 A60 -0.01895 A61 0.00846 A62 0.01823 A63 -0.12389 A64 0.04649 A65 0.12158 A66 -0.04781 A67 -0.01812 A68 -0.01190 A69 -0.00284 A70 0.01132 A71 0.00392 A72 0.00640 A73 -0.00671 A74 -0.00335 A75 -0.07349 A76 0.07132 A77 0.00343 A78 -0.02965 A79 0.04922 A80 -0.02230 A81 0.00337 A82 0.00758 A83 -0.00613 A84 -0.00195 A85 0.00821 A86 0.00108 A87 -0.00880 A88 -0.01805 A89 -0.01419 A90 0.01813 A91 0.02650 A92 -0.00743 A93 -0.00476 A94 -0.12367 A95 0.00602 A96 0.05457 A97 0.05371 A98 0.01301 A99 -0.00169 A100 0.01703 A101 0.01186 A102 0.10989 A103 -0.03898 A104 -0.07019 A105 0.01175 A106 -0.02629 A107 0.00254 A108 0.05050 A109 -0.01241 A110 -0.04242 A111 0.01044 A112 -0.00961 A113 0.02284 A114 -0.07718 A115 0.02204 A116 0.06457 A117 -0.02131 A118 -0.01116 A119 -0.04161 A120 -0.01532 A121 0.01122 A122 0.06473 A123 0.01379 A124 -0.03267 A125 -0.00582 A126 0.01216 A127 0.13969 A128 0.01657 A129 0.04975 A130 -0.05351 A131 0.00506 A132 -0.01034 A133 -0.00069 A134 0.00696 A135 -0.02637 A136 0.08696 A137 -0.00446 A138 -0.07372 A139 0.05676 A140 -0.03945 A141 -0.01737 A142 -0.01661 A143 -0.03976 A144 0.00365 A145 0.06517 A146 -0.00316 A147 -0.01045 A148 -0.11392 A149 0.00619 A150 0.01736 A151 0.02670 A152 0.06836 A153 -0.00486 A154 0.06837 A155 0.03641 A156 -0.01436 A157 -0.01494 A158 -0.04322 A159 0.01103 A160 0.02804 A161 -0.00529 A162 -0.22606 A163 0.03084 A164 0.04966 A165 0.04438 D1 0.06328 D2 0.13440 D3 0.05293 D4 0.02221 D5 0.09334 D6 0.01186 D7 -0.00882 D8 0.06231 D9 -0.01916 D10 -0.03479 D11 -0.05196 D12 0.02208 D13 0.00687 D14 -0.02626 D15 -0.02889 D16 0.09118 D17 0.05806 D18 0.05542 D19 0.03426 D20 0.00114 D21 -0.00150 D22 -0.01289 D23 -0.06205 D24 -0.01798 D25 -0.08946 D26 -0.09437 D27 -0.07612 D28 -0.02222 D29 -0.02713 D30 -0.00888 D31 -0.02324 D32 -0.02814 D33 -0.00990 D34 0.08459 D35 0.10087 D36 0.03899 D37 -0.04487 D38 -0.02919 D39 -0.03867 D40 -0.01052 D41 0.00515 D42 -0.00433 D43 -0.01111 D44 0.00457 D45 -0.00491 D46 0.01645 D47 -0.00431 D48 0.00891 D49 -0.01217 D50 -0.11003 D51 -0.00858 D52 -0.17621 D53 -0.12218 D54 -0.12141 D55 0.00778 D56 0.01069 D57 0.03561 D58 -0.08729 D59 -0.04235 D60 -0.05565 D61 -0.01399 D62 0.03095 D63 0.01765 D64 -0.02515 D65 0.01979 D66 0.00649 D67 0.01680 D68 -0.07416 D69 -0.01080 D70 0.01373 D71 -0.07722 D72 -0.01387 D73 0.02848 D74 -0.06248 D75 0.00088 D76 -0.00712 D77 -0.01046 D78 -0.02092 D79 0.02287 D80 -0.01679 D81 -0.07211 D82 -0.07151 D83 -0.02907 D84 -0.02967 D85 0.00286 D86 0.07988 D87 0.02366 D88 -0.00407 D89 0.00041 D90 0.00365 D91 -0.01540 D92 -0.01091 D93 -0.00768 D94 -0.01264 D95 -0.00816 D96 -0.00492 D97 -0.00787 D98 0.01686 D99 -0.00082 D100 -0.10368 D101 -0.06338 D102 -0.08437 D103 0.04948 D104 0.00590 D105 -0.00180 D106 -0.02782 D107 -0.01658 D108 -0.03193 D109 0.00993 D110 0.02116 D111 0.00581 D112 0.00149 D113 0.01273 D114 -0.00263 D115 -0.01817 D116 -0.03147 D117 -0.02811 D118 0.03403 D119 0.02072 D120 0.02408 D121 0.01873 D122 0.00543 D123 0.00878 D124 0.00861 D125 0.01624 D126 -0.01832 D127 0.02939 D128 0.03702 D129 0.00247 D130 0.02897 D131 0.03660 D132 0.00205 D133 0.01720 D134 0.00524 D135 0.01053 D136 0.00803 D137 -0.00393 D138 0.00136 D139 0.00644 D140 -0.00552 D141 -0.00023 D142 -0.00646 D143 0.00787 D144 0.00172 D145 -0.02010 D146 -0.01278 D147 -0.02241 D148 0.00434 D149 0.01167 D150 0.00204 D151 -0.00985 D152 -0.00253 D153 -0.01215 D154 -0.03344 D155 -0.04886 D156 -0.03996 D157 0.03136 D158 0.01594 D159 0.02484 D160 0.00391 D161 -0.01152 D162 -0.00262 D163 0.00739 D164 0.05134 D165 0.00459 D166 0.00522 D167 -0.03688 D168 0.00436 D169 0.00262 D170 -0.03948 D171 0.00176 D172 0.00757 D173 -0.03453 D174 0.00671 D175 -0.01074 D176 0.00013 D177 0.00099 D178 -0.00892 D179 0.00467 D180 0.00097 D181 0.06816 D182 0.02759 D183 0.06897 D184 -0.03233 D185 0.06475 D186 0.00103 D187 0.03622 D188 0.02037 D189 0.00259 D190 0.00133 D191 -0.01452 D192 -0.03229 D193 0.03850 D194 0.02265 D195 0.00487 D196 -0.02223 D197 0.02932 D198 0.02891 D199 -0.05841 D200 -0.00685 D201 -0.00726 D202 -0.02941 D203 0.02214 D204 0.02174 D205 -0.01124 D206 -0.00178 D207 -0.01647 D208 -0.01851 D209 -0.06228 D210 -0.02897 D211 0.02234 D212 -0.02142 D213 0.01189 D214 0.00955 D215 -0.03422 D216 -0.00090 D217 -0.04646 D218 -0.01226 D219 -0.01994 D220 -0.02885 D221 0.00534 D222 -0.00233 D223 -0.02178 D224 0.01241 D225 0.00473 D226 -0.00838 D227 -0.02668 D228 -0.00226 D229 -0.01345 D230 -0.03175 D231 -0.00733 D232 -0.00556 D233 -0.02386 D234 0.00056 D235 0.01316 D236 0.03163 D237 0.00012 D238 0.03178 D239 -0.00846 D240 0.00812 D241 -0.03909 D242 0.00177 D243 0.00053 D244 -0.00900 D245 0.01623 D246 0.00192 D247 0.02962 D248 0.05485 D249 0.04053 D250 -0.02289 D251 0.00234 D252 -0.01198 D253 -0.08081 D254 -0.05593 D255 -0.06107 D256 -0.02772 D257 -0.02445 D258 -0.05230 D259 0.01116 D260 -0.03758 D261 0.01788 D262 0.01053 D263 0.01642 D264 0.01956 DIIS coeff's: 1.91973 0.07993 -2.28843 0.58969 1.23455 DIIS coeff's: -0.09005 -1.14450 0.71045 0.07167 -0.40879 DIIS coeff's: 0.55559 -0.45143 0.11648 0.04504 0.08560 DIIS coeff's: -0.01029 -0.00781 -0.02345 0.02966 -0.00454 DIIS coeff's: -0.00909 Cosine: 0.904 > 0.000 Length: 1.199 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01063501 RMS(Int)= 0.00002448 Iteration 2 RMS(Cart)= 0.00003682 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93003 0.00036 -0.00016 -0.00020 -0.00036 2.92967 R2 2.71289 -0.00070 0.00005 -0.00013 -0.00008 2.71281 R3 2.90182 0.00023 0.00041 -0.00026 0.00015 2.90197 R4 2.07956 0.00033 -0.00005 0.00009 0.00003 2.07959 R5 2.72372 -0.00013 -0.00032 -0.00001 -0.00033 2.72339 R6 2.89822 0.00055 -0.00006 -0.00016 -0.00022 2.89800 R7 2.06304 0.00021 -0.00005 -0.00000 -0.00005 2.06300 R8 2.63470 -0.00040 0.00008 -0.00017 -0.00009 2.63462 R9 2.88972 -0.00049 0.00011 0.00018 0.00029 2.89001 R10 2.70573 -0.00007 -0.00033 0.00017 -0.00016 2.70557 R11 2.07102 0.00034 -0.00007 0.00010 0.00003 2.07106 R12 2.64910 0.00120 0.00018 0.00006 0.00024 2.64934 R13 2.68225 -0.00049 -0.00007 0.00017 0.00010 2.68235 R14 2.07157 0.00012 -0.00001 -0.00005 -0.00006 2.07151 R15 2.07438 0.00005 -0.00000 0.00001 0.00000 2.07438 R16 2.69714 0.00069 0.00001 0.00008 0.00009 2.69724 R17 2.94560 0.00014 -0.00010 -0.00002 -0.00012 2.94549 R18 2.08374 -0.00028 0.00008 0.00010 0.00018 2.08392 R19 2.88025 -0.00112 0.00004 -0.00003 0.00001 2.88026 R20 2.69543 -0.00066 0.00003 0.00001 0.00005 2.69548 R21 2.06859 0.00017 0.00003 -0.00001 0.00001 2.06861 R22 1.83943 -0.00004 -0.00014 0.00014 -0.00000 1.83943 R23 2.68968 0.00079 -0.00051 0.00020 -0.00031 2.68937 R24 2.06385 -0.00041 0.00006 -0.00009 -0.00003 2.06382 R25 2.64175 0.00182 0.00007 -0.00001 0.00006 2.64181 R26 2.70434 0.00050 0.00046 -0.00018 0.00028 2.70462 R27 2.88582 0.00077 0.00023 -0.00014 0.00009 2.88591 R28 2.69029 -0.00013 -0.00007 0.00008 0.00001 2.69030 R29 2.07269 0.00020 -0.00008 -0.00007 -0.00015 2.07254 R30 1.83970 -0.00002 -0.00018 0.00012 -0.00006 1.83963 R31 2.71446 0.00056 -0.00007 0.00003 -0.00004 2.71442 R32 2.68040 -0.00167 -0.00011 -0.00001 -0.00012 2.68028 R33 2.90439 0.00023 0.00019 0.00007 0.00026 2.90465 R34 2.07268 -0.00020 -0.00004 -0.00005 -0.00009 2.07259 R35 2.91288 -0.00023 -0.00017 0.00005 -0.00012 2.91276 R36 2.88540 -0.00037 0.00009 0.00014 0.00023 2.88563 R37 2.07043 0.00032 0.00000 0.00001 0.00001 2.07044 R38 2.87735 0.00083 0.00008 -0.00003 0.00005 2.87740 R39 2.68235 0.00011 -0.00010 0.00009 -0.00001 2.68234 R40 2.08180 -0.00021 0.00001 -0.00001 -0.00000 2.08180 R41 1.83618 -0.00006 -0.00004 0.00000 -0.00004 1.83614 R42 2.91093 0.00091 -0.00007 0.00005 -0.00002 2.91091 R43 2.90164 0.00147 0.00009 0.00016 0.00025 2.90189 R44 2.07066 0.00013 0.00001 -0.00002 -0.00001 2.07065 R45 2.72711 -0.00097 -0.00008 -0.00003 -0.00011 2.72700 R46 2.88408 0.00070 -0.00008 0.00012 0.00004 2.88412 R47 2.66800 0.00004 -0.00010 -0.00000 -0.00011 2.66789 R48 2.08750 -0.00010 -0.00001 -0.00005 -0.00006 2.08744 R49 2.70357 -0.00013 0.00009 -0.00001 0.00007 2.70365 R50 2.08194 -0.00025 -0.00005 0.00002 -0.00003 2.08192 R51 2.68882 0.00049 0.00032 0.00005 0.00037 2.68919 R52 2.07643 0.00003 -0.00013 -0.00004 -0.00017 2.07626 R53 2.08535 -0.00052 -0.00010 -0.00003 -0.00013 2.08522 R54 1.83797 0.00001 -0.00002 0.00002 0.00000 1.83797 R55 2.72195 -0.00036 -0.00011 0.00005 -0.00007 2.72188 R56 2.87518 -0.00001 -0.00001 -0.00007 -0.00008 2.87510 R57 2.07774 0.00004 0.00006 0.00002 0.00008 2.07782 R58 2.90901 0.00023 -0.00018 -0.00001 -0.00019 2.90882 R59 2.69370 -0.00054 0.00011 -0.00018 -0.00007 2.69363 R60 2.06970 0.00015 0.00002 -0.00003 -0.00000 2.06970 R61 2.92517 0.00055 0.00031 -0.00005 0.00026 2.92542 R62 2.86338 -0.00051 -0.00007 -0.00009 -0.00016 2.86321 R63 2.06984 -0.00030 0.00013 0.00001 0.00014 2.06998 R64 2.89062 0.00052 0.00031 -0.00008 0.00023 2.89085 R65 2.71679 0.00085 0.00020 0.00003 0.00024 2.71703 R66 2.06555 -0.00022 -0.00000 -0.00002 -0.00003 2.06553 R67 1.83822 0.00012 0.00000 -0.00000 -0.00000 1.83822 R68 1.82994 -0.00004 0.00001 0.00000 0.00001 1.82995 R69 1.83099 0.00040 0.00013 0.00010 0.00023 1.83122 R70 2.64584 -0.00046 0.00024 -0.00012 0.00011 2.64595 R71 2.67785 -0.00105 0.00007 -0.00010 -0.00003 2.67782 R72 2.08039 0.00022 -0.00011 0.00003 -0.00008 2.08031 R73 2.07725 -0.00011 0.00002 0.00004 0.00006 2.07731 R74 2.89540 0.00056 -0.00002 0.00006 0.00004 2.89544 R75 2.67688 -0.00274 0.00033 -0.00010 0.00023 2.67711 R76 2.07906 -0.00065 0.00012 0.00012 0.00024 2.07930 R77 1.83624 -0.00011 -0.00007 0.00008 0.00001 1.83624 R78 2.67072 -0.00108 -0.00019 0.00003 -0.00016 2.67056 R79 2.08786 0.00030 -0.00025 0.00008 -0.00017 2.08769 R80 2.71489 -0.00142 -0.00002 -0.00010 -0.00012 2.71476 R81 2.07689 0.00024 -0.00004 0.00003 -0.00001 2.07688 R82 2.07177 0.00011 0.00007 -0.00003 0.00004 2.07181 R83 1.83826 -0.00071 -0.00001 0.00003 0.00003 1.83828 R84 2.68711 0.00059 -0.00044 0.00014 -0.00030 2.68681 R85 2.07452 -0.00031 0.00009 -0.00001 0.00009 2.07461 R86 1.85327 -0.00049 -0.00015 -0.00002 -0.00017 1.85310 R87 1.83278 0.00204 -0.00014 -0.00004 -0.00017 1.83260 R88 1.85000 0.00010 0.00026 -0.00000 0.00026 1.85026 R89 1.83094 -0.00011 0.00003 -0.00002 0.00000 1.83094 R90 1.83457 -0.00024 0.00002 0.00005 0.00007 1.83464 A1 1.81924 0.00183 0.00019 -0.00023 -0.00005 1.81920 A2 1.98124 0.00010 -0.00037 -0.00019 -0.00056 1.98068 A3 1.92758 -0.00027 0.00015 0.00005 0.00020 1.92778 A4 1.94020 -0.00160 0.00023 0.00006 0.00030 1.94049 A5 1.91065 0.00027 0.00016 -0.00001 0.00016 1.91080 A6 1.88425 -0.00029 -0.00033 0.00031 -0.00002 1.88423 A7 2.00446 -0.00066 -0.00047 -0.00003 -0.00050 2.00395 A8 1.98526 -0.00071 0.00070 0.00011 0.00081 1.98607 A9 1.88875 0.00045 -0.00024 0.00010 -0.00014 1.88860 A10 1.76363 -0.00030 0.00071 -0.00010 0.00061 1.76425 A11 1.90056 0.00002 0.00019 0.00012 0.00030 1.90086 A12 1.91735 0.00125 -0.00089 -0.00022 -0.00111 1.91624 A13 2.06584 -0.00395 0.00045 0.00003 0.00047 2.06631 A14 1.98949 -0.00010 -0.00041 0.00025 -0.00016 1.98933 A15 1.89099 -0.00037 -0.00018 0.00007 -0.00010 1.89089 A16 1.86955 0.00034 0.00021 -0.00021 0.00001 1.86956 A17 1.90359 -0.00017 -0.00006 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D126 -2.90265 -0.00040 0.00196 0.00135 0.00330 -2.89935 D127 -2.75992 0.00049 0.00261 0.00144 0.00404 -2.75587 D128 1.39735 0.00071 0.00227 0.00126 0.00353 1.40088 D129 -0.66960 -0.00001 0.00215 0.00137 0.00352 -0.66608 D130 -0.71252 0.00057 0.00249 0.00138 0.00387 -0.70865 D131 -2.83845 0.00079 0.00216 0.00120 0.00336 -2.83509 D132 1.37779 0.00007 0.00204 0.00131 0.00335 1.38114 D133 1.15481 0.00032 -0.00045 0.00017 -0.00027 1.15454 D134 -3.03688 0.00007 -0.00076 0.00015 -0.00061 -3.03750 D135 -0.96665 0.00020 -0.00072 0.00017 -0.00055 -0.96720 D136 -3.02523 0.00017 -0.00028 0.00008 -0.00020 -3.02543 D137 -0.93374 -0.00008 -0.00060 0.00007 -0.00054 -0.93428 D138 1.13649 0.00005 -0.00056 0.00009 -0.00047 1.13602 D139 -0.89630 0.00013 -0.00029 0.00006 -0.00023 -0.89652 D140 1.19519 -0.00012 -0.00060 0.00004 -0.00056 1.19463 D141 -3.01776 0.00000 -0.00056 0.00006 -0.00050 -3.01826 D142 2.99579 -0.00009 0.00173 -0.00077 0.00096 2.99675 D143 0.86958 0.00010 0.00144 -0.00069 0.00075 0.87033 D144 -1.23052 0.00003 0.00163 -0.00073 0.00090 -1.22962 D145 -3.04545 -0.00037 -0.00183 -0.00036 -0.00219 -3.04764 D146 1.14034 -0.00015 -0.00212 -0.00018 -0.00230 1.13804 D147 -0.95932 -0.00039 -0.00189 -0.00036 -0.00225 -0.96157 D148 -0.94581 0.00007 -0.00224 -0.00039 -0.00263 -0.94844 D149 -3.04320 0.00029 -0.00253 -0.00021 -0.00274 -3.04595 D150 1.14032 0.00006 -0.00230 -0.00039 -0.00269 1.13763 D151 1.18040 -0.00021 -0.00248 -0.00035 -0.00282 1.17758 D152 -0.91699 0.00001 -0.00276 -0.00017 -0.00293 -0.91993 D153 -3.01665 -0.00023 -0.00253 -0.00035 -0.00289 -3.01954 D154 2.96113 -0.00061 0.00234 -0.00014 0.00220 2.96333 D155 -1.12806 -0.00093 0.00238 -0.00005 0.00233 -1.12573 D156 0.88420 -0.00075 0.00230 -0.00002 0.00228 0.88647 D157 0.90321 0.00058 0.00204 0.00002 0.00207 0.90528 D158 3.09720 0.00026 0.00209 0.00011 0.00220 3.09939 D159 -1.17373 0.00044 0.00200 0.00015 0.00215 -1.17158 D160 -1.20190 0.00011 0.00242 -0.00012 0.00231 -1.19960 D161 0.99208 -0.00021 0.00246 -0.00003 0.00244 0.99452 D162 3.00434 -0.00003 0.00238 0.00001 0.00238 3.00673 D163 0.96746 0.00005 -0.00207 -0.00024 -0.00230 0.96516 D164 3.06245 0.00076 -0.00172 -0.00029 -0.00201 3.06044 D165 -1.14207 -0.00000 -0.00193 -0.00034 -0.00227 -1.14434 D166 -1.07030 0.00007 -0.00256 -0.00006 -0.00263 -1.07293 D167 3.01856 -0.00077 -0.00366 0.00009 -0.00357 3.01499 D168 1.00965 0.00004 -0.00356 0.00020 -0.00336 1.00628 D169 3.09024 0.00005 -0.00201 -0.00020 -0.00221 3.08803 D170 0.89591 -0.00079 -0.00310 -0.00005 -0.00315 0.89276 D171 -1.11300 0.00003 -0.00300 0.00006 -0.00294 -1.11595 D172 0.95291 0.00017 -0.00251 -0.00003 -0.00254 0.95037 D173 -1.24143 -0.00067 -0.00360 0.00012 -0.00347 -1.24490 D174 3.03285 0.00015 -0.00350 0.00023 -0.00327 3.02958 D175 -2.77300 -0.00021 0.00703 0.00016 0.00719 -2.76580 D176 -0.67378 -0.00000 0.00581 0.00027 0.00609 -0.66769 D177 1.44643 0.00002 0.00660 0.00022 0.00682 1.45325 D178 -1.49539 -0.00022 -0.00073 -0.00062 -0.00135 -1.49673 D179 2.73915 0.00010 -0.00060 -0.00063 -0.00123 2.73793 D180 0.67425 -0.00002 -0.00080 -0.00063 -0.00143 0.67282 D181 -2.68841 0.00144 0.01229 0.00516 0.01746 -2.67095 D182 -0.58379 0.00059 0.01265 0.00537 0.01802 -0.56578 D183 1.50665 0.00141 0.01220 0.00514 0.01734 1.52398 D184 1.01729 -0.00055 0.00097 0.00042 0.00139 1.01868 D185 -3.09674 0.00113 0.00137 0.00048 0.00185 -3.09489 D186 -1.05594 0.00000 0.00117 0.00042 0.00160 -1.05435 D187 0.92073 0.00065 0.00132 -0.00010 0.00122 0.92195 D188 3.03546 0.00033 0.00144 -0.00010 0.00135 3.03681 D189 -1.21818 0.00004 0.00149 -0.00007 0.00143 -1.21675 D190 -1.20411 0.00003 0.00153 -0.00006 0.00147 -1.20264 D191 0.91062 -0.00030 0.00165 -0.00005 0.00160 0.91222 D192 2.94016 -0.00058 0.00170 -0.00002 0.00168 2.94184 D193 3.02227 0.00073 0.00131 0.00005 0.00136 3.02363 D194 -1.14619 0.00041 0.00144 0.00005 0.00149 -1.14470 D195 0.88335 0.00012 0.00149 0.00008 0.00157 0.88492 D196 -0.86128 -0.00041 -0.00035 0.00023 -0.00012 -0.86140 D197 -3.05055 0.00060 -0.00053 0.00009 -0.00044 -3.05099 D198 1.17126 0.00058 -0.00088 0.00018 -0.00070 1.17056 D199 -3.05945 -0.00116 -0.00017 -0.00017 -0.00033 -3.05978 D200 1.03447 -0.00015 -0.00035 -0.00031 -0.00066 1.03381 D201 -1.02691 -0.00017 -0.00070 -0.00022 -0.00092 -1.02783 D202 1.21296 -0.00057 -0.00035 0.00012 -0.00023 1.21273 D203 -0.97631 0.00044 -0.00053 -0.00002 -0.00055 -0.97686 D204 -3.03769 0.00042 -0.00088 0.00007 -0.00081 -3.03850 D205 -1.28461 -0.00027 -0.00505 -0.00187 -0.00692 -1.29153 D206 0.90465 -0.00007 -0.00520 -0.00167 -0.00688 0.89777 D207 2.95238 -0.00037 -0.00499 -0.00192 -0.00691 2.94547 D208 -0.93879 -0.00032 0.00069 -0.00004 0.00065 -0.93815 D209 -3.13387 -0.00114 0.00048 -0.00003 0.00044 -3.13342 D210 1.09578 -0.00053 0.00067 -0.00017 0.00050 1.09629 D211 -2.99932 0.00041 0.00076 0.00013 0.00089 -2.99843 D212 1.08879 -0.00041 0.00055 0.00014 0.00069 1.08948 D213 -0.96474 0.00020 0.00074 0.00000 0.00074 -0.96400 D214 1.18131 0.00019 0.00047 0.00011 0.00058 1.18189 D215 -1.01376 -0.00063 0.00026 0.00012 0.00037 -1.01339 D216 -3.06730 -0.00002 0.00045 -0.00002 0.00043 -3.06687 D217 1.26121 -0.00088 -0.00281 0.00020 -0.00262 1.25859 D218 -0.85474 -0.00024 -0.00266 0.00021 -0.00246 -0.85720 D219 -2.92783 -0.00037 -0.00263 0.00019 -0.00244 -2.93027 D220 -2.92080 -0.00049 -0.00250 0.00023 -0.00227 -2.92308 D221 1.24643 0.00015 -0.00235 0.00024 -0.00211 1.24432 D222 -0.82666 0.00002 -0.00232 0.00022 -0.00210 -0.82875 D223 -0.82345 -0.00044 -0.00236 0.00022 -0.00214 -0.82558 D224 -2.93939 0.00019 -0.00221 0.00023 -0.00198 -2.94137 D225 1.27070 0.00006 -0.00217 0.00021 -0.00196 1.26874 D226 1.02698 -0.00021 0.00202 0.00014 0.00216 1.02914 D227 -3.07417 -0.00059 0.00209 -0.00006 0.00203 -3.07215 D228 -1.00400 -0.00008 0.00208 0.00017 0.00225 -1.00176 D229 -3.08543 -0.00028 0.00273 0.00008 0.00281 -3.08262 D230 -0.90340 -0.00067 0.00280 -0.00012 0.00267 -0.90073 D231 1.16677 -0.00016 0.00279 0.00010 0.00289 1.16967 D232 -1.04473 -0.00013 0.00281 0.00004 0.00285 -1.04187 D233 1.13730 -0.00052 0.00288 -0.00016 0.00272 1.14002 D234 -3.07571 -0.00001 0.00288 0.00007 0.00294 -3.07277 D235 1.41720 0.00027 0.00082 -0.00120 -0.00038 1.41682 D236 -0.73834 0.00060 0.00030 -0.00110 -0.00079 -0.73913 D237 -2.82083 -0.00001 0.00058 -0.00126 -0.00068 -2.82152 D238 -0.99705 0.00061 0.00106 0.00013 0.00119 -0.99586 D239 1.10460 -0.00017 0.00137 0.00063 0.00200 1.10660 D240 -3.08442 0.00016 0.00125 0.00035 0.00160 -3.08282 D241 3.05697 -0.00073 -0.00009 0.00003 -0.00006 3.05690 D242 0.98114 0.00010 -0.00054 0.00002 -0.00052 0.98063 D243 -1.12083 -0.00002 -0.00043 -0.00001 -0.00045 -1.12128 D244 0.89018 -0.00018 -0.00148 -0.00037 -0.00186 0.88833 D245 -1.28264 0.00030 -0.00169 -0.00071 -0.00240 -1.28504 D246 2.92429 0.00003 -0.00183 -0.00062 -0.00245 2.92184 D247 3.08134 0.00058 -0.00194 -0.00033 -0.00227 3.07908 D248 0.90852 0.00107 -0.00214 -0.00066 -0.00281 0.90571 D249 -1.16773 0.00080 -0.00229 -0.00057 -0.00286 -1.17059 D250 -1.16671 -0.00045 -0.00112 -0.00041 -0.00153 -1.16825 D251 2.94365 0.00004 -0.00133 -0.00075 -0.00208 2.94157 D252 0.86740 -0.00023 -0.00147 -0.00066 -0.00213 0.86527 D253 1.55703 -0.00158 0.00789 0.00273 0.01062 1.56765 D254 -0.62442 -0.00112 0.00789 0.00250 0.01039 -0.61403 D255 -2.65026 -0.00120 0.00774 0.00267 0.01041 -2.63985 D256 1.83735 -0.00056 -0.00635 0.00300 -0.00335 1.83399 D257 -0.30709 -0.00050 -0.00586 0.00314 -0.00273 -0.30981 D258 -2.38628 -0.00104 -0.00622 0.00307 -0.00314 -2.38942 D259 -2.94273 0.00020 0.00524 -0.00073 0.00450 -2.93823 D260 -0.84162 -0.00073 0.00504 -0.00076 0.00429 -0.83734 D261 1.26387 0.00032 0.00506 -0.00068 0.00438 1.26824 D262 1.04837 0.00022 -0.00276 -0.00105 -0.00381 1.04456 D263 -3.07082 0.00031 -0.00252 -0.00078 -0.00330 -3.07413 D264 -0.99404 0.00037 -0.00243 -0.00081 -0.00325 -0.99728 Item Value Threshold Converged? Maximum Force 0.004632 0.002500 NO RMS Force 0.000809 0.001667 YES Maximum Displacement 0.050270 0.010000 NO RMS Displacement 0.010638 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082639 0.745437 -1.599805 2 6 0 0.722325 -0.574768 -1.487677 3 8 0 -0.873449 0.779429 -0.402190 4 6 0 0.803304 1.994435 -1.715373 5 8 0 1.974295 -0.582369 -2.201429 6 6 0 0.018011 -1.784014 -2.114936 7 6 0 -1.915127 1.702548 -0.321617 8 6 0 2.071150 1.782661 -2.543959 9 8 0 0.028470 3.043241 -2.306543 10 6 0 2.811146 0.535341 -2.075249 11 8 0 -1.286934 -2.033659 -1.615339 12 8 0 -2.938247 1.012077 0.395117 13 6 0 -1.513557 3.016876 0.413761 14 8 0 2.878304 2.957567 -2.492259 15 8 0 3.222223 0.802678 -0.739240 16 6 0 -1.484999 -3.227124 -0.914787 17 6 0 -4.183108 1.702166 0.545097 18 6 0 -2.678275 3.532325 1.256351 19 8 0 -0.369918 2.797330 1.232698 20 6 0 4.023159 -0.195278 -0.086662 21 8 0 -1.212737 -3.140999 0.474511 22 6 0 -2.947576 -3.648053 -1.129946 23 6 0 -4.003786 3.232873 0.569461 24 6 0 -5.213042 1.227852 -0.477654 25 8 0 -2.490259 4.923778 1.464429 26 6 0 3.769782 -0.044428 1.425239 27 6 0 5.509900 0.010575 -0.411219 28 6 0 -2.046394 -2.244035 1.237999 29 6 0 -3.840562 -2.612730 -0.451716 30 8 0 -3.228733 -3.760217 -2.508898 31 8 0 -5.025348 3.866521 1.345239 32 8 0 -5.663325 -0.059507 -0.071388 33 8 0 4.636765 -0.931380 2.157551 34 6 0 2.343733 -0.363122 1.849021 35 6 0 6.399791 -0.882530 0.471866 36 8 0 5.786986 -0.177134 -1.796777 37 6 0 -3.543064 -2.591384 1.048698 38 6 0 -1.651457 -2.406714 2.691694 39 8 0 -5.225911 -2.850103 -0.754536 40 6 0 6.009753 -0.753918 1.948000 41 8 0 1.978810 -1.642543 1.361245 42 8 0 7.776966 -0.619891 0.268530 43 8 0 -4.387332 -1.722725 1.776558 44 8 0 -0.363113 -1.811470 2.914516 45 8 0 6.485041 0.516817 2.373268 46 1 0 -0.746325 0.717843 -2.477184 47 1 0 0.916417 -0.767257 -0.430764 48 1 0 1.101946 2.273314 -0.698437 49 1 0 0.661254 -2.658819 -1.964610 50 1 0 -0.069182 -1.610364 -3.195316 51 1 0 -2.271413 1.965056 -1.331684 52 1 0 1.802560 1.643982 -3.596057 53 1 0 0.655812 3.776700 -2.432869 54 1 0 3.683947 0.316750 -2.694258 55 1 0 -1.288609 3.763893 -0.357085 56 1 0 3.368158 2.900407 -1.652935 57 1 0 -0.802327 -4.005568 -1.276563 58 1 0 -4.549878 1.418357 1.537737 59 1 0 -2.665824 2.990382 2.215388 60 1 0 -0.193782 3.649295 1.665387 61 1 0 3.692140 -1.191650 -0.400219 62 1 0 -3.082089 -4.621756 -0.625955 63 1 0 -3.990808 3.658802 -0.446493 64 1 0 -4.759678 1.203310 -1.478164 65 1 0 -6.062112 1.931940 -0.508328 66 1 0 -3.309613 5.238166 1.883701 67 1 0 3.985183 0.995867 1.708730 68 1 0 5.762054 1.057471 -0.211286 69 1 0 -1.875059 -1.208972 0.923099 70 1 0 -3.618933 -1.630769 -0.877564 71 1 0 -4.195505 -3.678433 -2.578866 72 1 0 -5.798624 4.018064 0.782372 73 1 0 -5.966818 -0.589337 -0.823857 74 1 0 2.306255 -0.328919 2.948701 75 1 0 1.678806 0.425450 1.469007 76 1 0 6.224409 -1.933411 0.196927 77 1 0 5.750778 -1.130072 -1.983304 78 1 0 -3.704993 -3.610037 1.444449 79 1 0 -1.629493 -3.476930 2.940774 80 1 0 -2.405880 -1.907256 3.310873 81 1 0 -5.540415 -3.552178 -0.159158 82 1 0 6.488743 -1.549039 2.534168 83 1 0 1.088251 -1.841774 1.720164 84 1 0 8.030383 0.074806 0.895931 85 1 0 -4.805280 -1.098196 1.148902 86 1 0 -0.057046 -2.089099 3.790871 87 1 0 6.301360 0.590508 3.323730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1014851 0.0472348 0.0410182 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.1608368415 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33452699 A.U. after 10 cycles Convg = 0.2208D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004942850 RMS 0.000872058 Step number 90 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 5.60D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -707.17516 0.00073 0.00187 0.00216 0.00250 Eigenvalues --- 0.00296 0.00347 0.00400 0.00435 0.00467 Eigenvalues --- 0.00503 0.00532 0.00596 0.00665 0.00756 Eigenvalues --- 0.00806 0.00957 0.00983 0.01046 0.01125 Eigenvalues --- 0.01151 0.01226 0.01275 0.01315 0.01329 Eigenvalues --- 0.01380 0.01450 0.01493 0.01557 0.01747 Eigenvalues --- 0.01910 0.02207 0.02412 0.02582 0.02702 Eigenvalues --- 0.02922 0.03006 0.03087 0.03135 0.03318 Eigenvalues --- 0.03438 0.03570 0.03851 0.04249 0.04285 Eigenvalues --- 0.04375 0.04496 0.04515 0.04541 0.04617 Eigenvalues --- 0.04658 0.04706 0.04777 0.04834 0.04852 Eigenvalues --- 0.04919 0.04940 0.04989 0.05062 0.05125 Eigenvalues --- 0.05206 0.05257 0.05278 0.05291 0.05430 Eigenvalues --- 0.05563 0.05639 0.05663 0.05778 0.05829 Eigenvalues --- 0.05876 0.05973 0.05987 0.06066 0.06131 Eigenvalues --- 0.06217 0.06295 0.06394 0.06480 0.06506 Eigenvalues --- 0.06570 0.06666 0.06757 0.06860 0.06922 Eigenvalues --- 0.06962 0.07058 0.07117 0.07146 0.07290 Eigenvalues --- 0.07324 0.07412 0.07584 0.07693 0.07806 Eigenvalues --- 0.08172 0.08375 0.08646 0.08978 0.09078 Eigenvalues --- 0.09351 0.09743 0.10146 0.10462 0.10758 Eigenvalues --- 0.10908 0.11150 0.11254 0.11390 0.11637 Eigenvalues --- 0.11750 0.11976 0.12606 0.13193 0.13541 Eigenvalues --- 0.13810 0.13914 0.14060 0.14819 0.14985 Eigenvalues --- 0.15367 0.15882 0.15978 0.16016 0.16028 Eigenvalues --- 0.16037 0.16094 0.16126 0.16227 0.16365 Eigenvalues --- 0.16431 0.16550 0.16631 0.16736 0.17023 Eigenvalues --- 0.17120 0.17202 0.17563 0.17881 0.18080 Eigenvalues --- 0.18543 0.18939 0.19049 0.19250 0.19498 Eigenvalues --- 0.19822 0.19957 0.20154 0.20353 0.20976 Eigenvalues --- 0.21026 0.21357 0.22152 0.22364 0.22561 Eigenvalues --- 0.23877 0.23998 0.24574 0.25427 0.25634 Eigenvalues --- 0.26101 0.26214 0.26541 0.26726 0.26951 Eigenvalues --- 0.27028 0.27140 0.27151 0.27403 0.27712 Eigenvalues --- 0.27847 0.27855 0.28329 0.28621 0.28963 Eigenvalues --- 0.29181 0.29626 0.31588 0.32160 0.33861 Eigenvalues --- 0.34024 0.34170 0.34211 0.34257 0.34269 Eigenvalues --- 0.34295 0.34319 0.34324 0.34328 0.34374 Eigenvalues --- 0.34395 0.34418 0.34437 0.34476 0.34498 Eigenvalues --- 0.34532 0.34545 0.34582 0.34604 0.34617 Eigenvalues --- 0.34636 0.34679 0.34751 0.34802 0.34914 Eigenvalues --- 0.34922 0.35234 0.36012 0.36747 0.37644 Eigenvalues --- 0.37818 0.38001 0.38124 0.38524 0.38889 Eigenvalues --- 0.39051 0.39183 0.39742 0.40007 0.40667 Eigenvalues --- 0.41034 0.41190 0.41235 0.41430 0.41655 Eigenvalues --- 0.41872 0.42097 0.42169 0.42283 0.42817 Eigenvalues --- 0.43096 0.44121 0.45208 0.46400 0.48994 Eigenvalues --- 0.49996 0.51033 0.51102 0.51148 0.51239 Eigenvalues --- 0.51336 0.51382 0.51420 0.51477 0.51501 Eigenvalues --- 0.51572 0.51786 0.52375 0.53865 0.54406 Eigenvalues --- 0.69540 0.81164 2.39276 5.12877 8.80176 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 250.000000 Eigenvector: 1 R1 -0.04255 R2 0.03384 R3 -0.01438 R4 -0.01627 R5 0.01664 R6 -0.03195 R7 -0.01199 R8 0.00833 R9 0.02696 R10 0.00851 R11 -0.01700 R12 -0.05219 R13 0.03890 R14 -0.00663 R15 -0.00313 R16 -0.03420 R17 -0.00736 R18 0.01463 R19 0.07123 R20 0.03019 R21 -0.00919 R22 -0.00162 R23 -0.04183 R24 0.01954 R25 -0.08997 R26 -0.03804 R27 -0.03492 R28 0.00817 R29 -0.01191 R30 0.00192 R31 -0.02443 R32 0.09116 R33 -0.00549 R34 0.00926 R35 0.01775 R36 0.01682 R37 -0.01576 R38 -0.03511 R39 -0.00499 R40 0.01061 R41 0.00432 R42 -0.05196 R43 -0.06830 R44 -0.00713 R45 0.06126 R46 -0.03570 R47 -0.00305 R48 0.00538 R49 0.00590 R50 0.01178 R51 -0.01169 R52 -0.00396 R53 0.02375 R54 0.00092 R55 0.01699 R56 -0.00520 R57 -0.00201 R58 -0.01189 R59 0.02224 R60 -0.00696 R61 -0.02479 R62 0.02901 R63 0.01589 R64 -0.03518 R65 -0.04193 R66 0.01112 R67 -0.00448 R68 0.00301 R69 -0.01810 R70 0.02004 R71 0.05114 R72 -0.01068 R73 0.00522 R74 -0.02809 R75 0.14194 R76 0.03424 R77 0.00724 R78 0.05882 R79 -0.01579 R80 0.05910 R81 -0.01231 R82 -0.00606 R83 0.03667 R84 -0.02592 R85 0.01517 R86 0.02083 R87 -0.10269 R88 -0.00361 R89 0.00665 R90 0.01312 A1 -0.12283 A2 0.00509 A3 0.00982 A4 0.09771 A5 -0.00827 A6 0.01590 A7 0.03521 A8 0.00408 A9 -0.02496 A10 0.03231 A11 0.00471 A12 -0.05164 A13 0.25462 A14 -0.00202 A15 0.01778 A16 -0.01512 A17 0.01711 A18 -0.01944 A19 0.00108 A20 -0.03786 A21 -0.04400 A22 -0.04279 A23 0.08505 A24 0.04692 A25 -0.03859 A26 -0.00289 A27 -0.08812 A28 0.04257 A29 0.01860 A30 0.01426 A31 -0.00545 A32 0.01491 A33 -0.01212 A34 -0.00122 A35 0.01994 A36 0.01927 A37 -0.00891 A38 -0.01658 A39 0.00141 A40 0.02972 A41 -0.16114 A42 0.01604 A43 0.14270 A44 -0.01885 A45 -0.01428 A46 0.18360 A47 0.01977 A48 -0.00698 A49 0.01664 A50 -0.00558 A51 -0.04057 A52 0.03219 A53 0.00583 A54 0.02581 A55 -0.25218 A56 -0.01243 A57 -0.01866 A58 0.03757 A59 -0.01678 A60 0.01977 A61 -0.00899 A62 -0.01831 A63 0.12089 A64 -0.04539 A65 -0.11828 A66 0.04726 A67 0.01727 A68 0.01224 A69 0.00254 A70 -0.01130 A71 -0.00362 A72 -0.00676 A73 0.00672 A74 0.00340 A75 0.07376 A76 -0.07118 A77 -0.00340 A78 0.02895 A79 -0.04916 A80 0.02253 A81 -0.00411 A82 -0.00705 A83 0.00604 A84 0.00183 A85 -0.00885 A86 -0.00067 A87 0.00874 A88 0.01748 A89 0.01403 A90 -0.01787 A91 -0.02597 A92 0.00748 A93 0.00465 A94 0.12179 A95 -0.00594 A96 -0.05354 A97 -0.05341 A98 -0.01257 A99 0.00171 A100 -0.01689 A101 -0.01139 A102 -0.11015 A103 0.03907 A104 0.06957 A105 -0.01186 A106 0.02670 A107 -0.00255 A108 -0.04953 A109 0.01210 A110 0.04167 A111 -0.01013 A112 0.00939 A113 -0.02204 A114 0.07722 A115 -0.02223 A116 -0.06550 A117 0.02104 A118 0.01173 A119 0.04128 A120 0.01522 A121 -0.01124 A122 -0.06408 A123 -0.01366 A124 0.03233 A125 0.00578 A126 -0.01211 A127 -0.13881 A128 -0.01639 A129 -0.05159 A130 0.05368 A131 -0.00449 A132 0.01092 A133 0.00135 A134 -0.00710 A135 0.02633 A136 -0.08608 A137 0.00435 A138 0.07288 A139 -0.05628 A140 0.03910 A141 0.01736 A142 0.01668 A143 0.03923 A144 -0.00373 A145 -0.06475 A146 0.00305 A147 0.01068 A148 0.11354 A149 -0.00637 A150 -0.01739 A151 -0.02650 A152 -0.06801 A153 0.00490 A154 -0.06755 A155 -0.03623 A156 0.01428 A157 0.01484 A158 0.04293 A159 -0.01095 A160 -0.02783 A161 0.00613 A162 0.22396 A163 -0.02961 A164 -0.04914 A165 -0.04392 D1 -0.06386 D2 -0.13435 D3 -0.05272 D4 -0.02246 D5 -0.09295 D6 -0.01131 D7 0.00897 D8 -0.06152 D9 0.02011 D10 0.03835 D11 0.05502 D12 -0.02014 D13 -0.00654 D14 0.02692 D15 0.02940 D16 -0.09251 D17 -0.05905 D18 -0.05657 D19 -0.03401 D20 -0.00054 D21 0.00194 D22 0.01275 D23 0.05840 D24 0.01748 D25 0.09308 D26 0.09496 D27 0.07667 D28 0.02686 D29 0.02874 D30 0.01045 D31 0.02557 D32 0.02745 D33 0.00916 D34 -0.08295 D35 -0.09921 D36 -0.03688 D37 0.04435 D38 0.02909 D39 0.03838 D40 0.01039 D41 -0.00487 D42 0.00442 D43 0.01062 D44 -0.00464 D45 0.00466 D46 -0.01594 D47 0.00404 D48 -0.00866 D49 0.01284 D50 0.11084 D51 0.01003 D52 0.17411 D53 0.12199 D54 0.12174 D55 -0.00517 D56 -0.01032 D57 -0.03451 D58 0.08793 D59 0.04324 D60 0.05641 D61 0.01351 D62 -0.03118 D63 -0.01800 D64 0.02512 D65 -0.01957 D66 -0.00640 D67 -0.01661 D68 0.07320 D69 0.01075 D70 -0.01338 D71 0.07643 D72 0.01398 D73 -0.02827 D74 0.06154 D75 -0.00091 D76 0.00701 D77 0.00999 D78 0.02066 D79 -0.02048 D80 0.01850 D81 0.07307 D82 0.07566 D83 0.03264 D84 0.03212 D85 -0.00218 D86 -0.07728 D87 -0.02293 D88 0.00469 D89 -0.00018 D90 -0.00327 D91 0.01573 D92 0.01086 D93 0.00778 D94 0.01293 D95 0.00806 D96 0.00498 D97 0.00787 D98 -0.01706 D99 0.00090 D100 0.10382 D101 0.06417 D102 0.08477 D103 -0.05024 D104 -0.00529 D105 0.00255 D106 0.02848 D107 0.01675 D108 0.03191 D109 -0.00956 D110 -0.02129 D111 -0.00613 D112 -0.00040 D113 -0.01214 D114 0.00302 D115 0.01749 D116 0.03058 D117 0.02728 D118 -0.03327 D119 -0.02017 D120 -0.02347 D121 -0.01846 D122 -0.00536 D123 -0.00866 D124 -0.00916 D125 -0.01611 D126 0.01775 D127 -0.02984 D128 -0.03680 D129 -0.00293 D130 -0.02870 D131 -0.03566 D132 -0.00180 D133 -0.01712 D134 -0.00537 D135 -0.01046 D136 -0.00790 D137 0.00385 D138 -0.00124 D139 -0.00637 D140 0.00538 D141 0.00030 D142 0.00664 D143 -0.00810 D144 -0.00170 D145 0.02015 D146 0.01343 D147 0.02263 D148 -0.00443 D149 -0.01115 D150 -0.00195 D151 0.00968 D152 0.00296 D153 0.01216 D154 0.03349 D155 0.04866 D156 0.03985 D157 -0.03130 D158 -0.01614 D159 -0.02495 D160 -0.00359 D161 0.01158 D162 0.00277 D163 -0.00787 D164 -0.05243 D165 -0.00512 D166 -0.00537 D167 0.03619 D168 -0.00457 D169 -0.00262 D170 0.03893 D171 -0.00182 D172 -0.00735 D173 0.03420 D174 -0.00656 D175 0.01064 D176 -0.00004 D177 -0.00085 D178 0.00853 D179 -0.00461 D180 -0.00121 D181 -0.06668 D182 -0.02701 D183 -0.06777 D184 0.03255 D185 -0.06497 D186 -0.00113 D187 -0.03618 D188 -0.02061 D189 -0.00261 D190 -0.00129 D191 0.01428 D192 0.03228 D193 -0.03820 D194 -0.02262 D195 -0.00463 D196 0.02219 D197 -0.02885 D198 -0.02848 D199 0.05766 D200 0.00663 D201 0.00699 D202 0.02916 D203 -0.02187 D204 -0.02151 D205 0.01067 D206 0.00137 D207 0.01591 D208 0.01855 D209 0.06212 D210 0.02886 D211 -0.02225 D212 0.02131 D213 -0.01194 D214 -0.00942 D215 0.03415 D216 0.00090 D217 0.04618 D218 0.01213 D219 0.01988 D220 0.02908 D221 -0.00498 D222 0.00277 D223 0.02144 D224 -0.01262 D225 -0.00487 D226 0.00799 D227 0.02598 D228 0.00200 D229 0.01317 D230 0.03117 D231 0.00718 D232 0.00533 D233 0.02332 D234 -0.00066 D235 -0.01303 D236 -0.03147 D237 -0.00026 D238 -0.03155 D239 0.00838 D240 -0.00804 D241 0.03897 D242 -0.00128 D243 -0.00073 D244 0.00888 D245 -0.01616 D246 -0.00197 D247 -0.02924 D248 -0.05427 D249 -0.04009 D250 0.02266 D251 -0.00237 D252 0.01181 D253 0.08006 D254 0.05528 D255 0.06042 D256 0.02729 D257 0.02401 D258 0.05160 D259 -0.01120 D260 0.03718 D261 -0.01792 D262 -0.01043 D263 -0.01631 D264 -0.01943 DIIS coeff's: 1.61975 0.19994 -1.49371 0.36786 0.61382 DIIS coeff's: -0.40237 0.00870 0.22519 0.00171 -0.27338 DIIS coeff's: -0.16184 0.22258 0.00627 -0.07529 0.13876 DIIS coeff's: -0.00388 0.00001 0.03082 -0.02415 0.01656 DIIS coeff's: -0.00874 -0.00861 Cosine: 0.828 > 0.000 Length: 1.463 GDIIS step was calculated using 22 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00665302 RMS(Int)= 0.00001587 Iteration 2 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92967 0.00073 -0.00036 -0.00000 -0.00036 2.92932 R2 2.71281 -0.00069 0.00002 -0.00000 0.00002 2.71283 R3 2.90197 0.00029 0.00061 -0.00012 0.00049 2.90246 R4 2.07959 0.00033 0.00002 -0.00001 0.00002 2.07960 R5 2.72339 -0.00023 -0.00026 0.00001 -0.00024 2.72314 R6 2.89800 0.00063 -0.00022 0.00011 -0.00011 2.89788 R7 2.06300 0.00022 -0.00013 0.00005 -0.00008 2.06291 R8 2.63462 -0.00022 -0.00014 0.00001 -0.00013 2.63449 R9 2.89001 -0.00052 0.00001 0.00013 0.00013 2.89014 R10 2.70557 -0.00004 0.00022 0.00012 0.00034 2.70592 R11 2.07106 0.00034 -0.00009 -0.00002 -0.00011 2.07095 R12 2.64934 0.00110 0.00000 -0.00004 -0.00003 2.64930 R13 2.68235 -0.00070 0.00004 0.00006 0.00010 2.68244 R14 2.07151 0.00013 -0.00006 -0.00001 -0.00008 2.07143 R15 2.07438 0.00006 -0.00000 0.00003 0.00003 2.07441 R16 2.69724 0.00077 0.00029 0.00002 0.00031 2.69754 R17 2.94549 0.00015 0.00022 -0.00007 0.00015 2.94563 R18 2.08392 -0.00029 0.00007 0.00000 0.00007 2.08399 R19 2.88026 -0.00134 0.00029 -0.00005 0.00024 2.88050 R20 2.69548 -0.00069 -0.00030 0.00001 -0.00029 2.69519 R21 2.06861 0.00017 0.00009 -0.00001 0.00008 2.06869 R22 1.83943 -0.00004 -0.00032 -0.00007 -0.00039 1.83904 R23 2.68937 0.00093 -0.00036 0.00038 0.00002 2.68940 R24 2.06382 -0.00041 -0.00002 -0.00002 -0.00004 2.06378 R25 2.64181 0.00188 0.00025 -0.00005 0.00020 2.64201 R26 2.70462 0.00068 -0.00000 -0.00001 -0.00002 2.70460 R27 2.88591 0.00073 -0.00009 -0.00003 -0.00011 2.88580 R28 2.69030 -0.00011 0.00005 0.00007 0.00012 2.69042 R29 2.07254 0.00020 -0.00015 0.00000 -0.00015 2.07239 R30 1.83963 -0.00001 -0.00006 0.00005 -0.00001 1.83962 R31 2.71442 0.00056 -0.00014 0.00010 -0.00004 2.71438 R32 2.68028 -0.00180 -0.00028 0.00005 -0.00023 2.68004 R33 2.90465 0.00014 -0.00007 0.00009 0.00002 2.90467 R34 2.07259 -0.00019 -0.00006 0.00001 -0.00005 2.07254 R35 2.91276 -0.00031 0.00010 -0.00008 0.00002 2.91278 R36 2.88563 -0.00037 0.00008 0.00008 0.00017 2.88580 R37 2.07044 0.00033 -0.00004 0.00003 -0.00001 2.07043 R38 2.87740 0.00078 0.00002 -0.00008 -0.00006 2.87733 R39 2.68234 0.00012 0.00003 0.00004 0.00008 2.68242 R40 2.08180 -0.00021 0.00001 -0.00001 -0.00000 2.08179 R41 1.83614 -0.00006 0.00001 0.00001 0.00001 1.83615 R42 2.91091 0.00101 -0.00010 -0.00004 -0.00014 2.91077 R43 2.90189 0.00144 0.00036 -0.00008 0.00028 2.90217 R44 2.07065 0.00014 0.00002 -0.00007 -0.00006 2.07059 R45 2.72700 -0.00116 -0.00028 0.00006 -0.00022 2.72678 R46 2.88412 0.00070 -0.00002 0.00001 -0.00001 2.88411 R47 2.66789 0.00005 -0.00016 0.00005 -0.00011 2.66778 R48 2.08744 -0.00010 0.00004 -0.00003 0.00002 2.08746 R49 2.70365 -0.00014 -0.00000 -0.00000 -0.00000 2.70365 R50 2.08192 -0.00025 -0.00003 -0.00000 -0.00003 2.08189 R51 2.68919 0.00036 0.00058 0.00001 0.00060 2.68979 R52 2.07626 0.00005 -0.00018 -0.00003 -0.00021 2.07605 R53 2.08522 -0.00051 -0.00018 0.00000 -0.00018 2.08504 R54 1.83797 0.00001 0.00002 0.00002 0.00004 1.83801 R55 2.72188 -0.00033 -0.00003 0.00010 0.00007 2.72195 R56 2.87510 0.00009 0.00003 0.00005 0.00008 2.87518 R57 2.07782 0.00004 0.00007 -0.00002 0.00005 2.07787 R58 2.90882 0.00023 -0.00034 0.00007 -0.00028 2.90854 R59 2.69363 -0.00055 -0.00018 -0.00015 -0.00032 2.69331 R60 2.06970 0.00016 0.00006 0.00003 0.00009 2.06979 R61 2.92542 0.00052 0.00033 -0.00018 0.00015 2.92557 R62 2.86321 -0.00053 -0.00003 0.00001 -0.00002 2.86319 R63 2.06998 -0.00032 0.00010 -0.00001 0.00009 2.07007 R64 2.89085 0.00064 0.00015 -0.00006 0.00010 2.89095 R65 2.71703 0.00086 0.00024 0.00003 0.00028 2.71730 R66 2.06553 -0.00021 0.00002 -0.00003 -0.00000 2.06552 R67 1.83822 0.00011 0.00003 -0.00002 0.00000 1.83822 R68 1.82995 -0.00005 0.00001 -0.00001 -0.00000 1.82995 R69 1.83122 0.00040 0.00014 0.00006 0.00021 1.83142 R70 2.64595 -0.00049 -0.00017 -0.00006 -0.00023 2.64573 R71 2.67782 -0.00107 0.00003 -0.00005 -0.00001 2.67781 R72 2.08031 0.00022 -0.00003 -0.00000 -0.00003 2.08027 R73 2.07731 -0.00011 0.00002 0.00003 0.00004 2.07735 R74 2.89544 0.00054 0.00001 -0.00008 -0.00007 2.89538 R75 2.67711 -0.00282 0.00019 0.00008 0.00027 2.67737 R76 2.07930 -0.00068 0.00028 -0.00003 0.00026 2.07956 R77 1.83624 -0.00013 0.00004 -0.00005 -0.00001 1.83623 R78 2.67056 -0.00119 -0.00005 -0.00011 -0.00016 2.67041 R79 2.08769 0.00032 -0.00013 0.00009 -0.00004 2.08766 R80 2.71476 -0.00133 -0.00016 -0.00010 -0.00026 2.71451 R81 2.07688 0.00025 0.00002 -0.00001 0.00001 2.07689 R82 2.07181 0.00011 0.00001 0.00002 0.00003 2.07184 R83 1.83828 -0.00072 0.00006 -0.00000 0.00006 1.83835 R84 2.68681 0.00063 0.00007 0.00004 0.00010 2.68692 R85 2.07461 -0.00032 0.00005 -0.00000 0.00005 2.07465 R86 1.85310 -0.00045 -0.00016 0.00000 -0.00016 1.85294 R87 1.83260 0.00210 -0.00017 0.00007 -0.00010 1.83250 R88 1.85026 0.00008 0.00023 -0.00002 0.00021 1.85047 R89 1.83094 -0.00011 0.00004 -0.00003 0.00002 1.83096 R90 1.83464 -0.00026 0.00005 0.00001 0.00005 1.83469 A1 1.81920 0.00234 0.00009 -0.00007 0.00001 1.81921 A2 1.98068 -0.00006 -0.00020 -0.00007 -0.00026 1.98042 A3 1.92778 -0.00023 0.00024 -0.00015 0.00009 1.92787 A4 1.94049 -0.00189 -0.00006 0.00010 0.00005 1.94054 A5 1.91080 0.00019 0.00006 -0.00003 0.00003 1.91084 A6 1.88423 -0.00031 -0.00011 0.00020 0.00009 1.88432 A7 2.00395 -0.00071 -0.00027 -0.00002 -0.00028 2.00367 A8 1.98607 -0.00033 0.00084 -0.00003 0.00080 1.98687 A9 1.88860 0.00051 -0.00015 -0.00005 -0.00019 1.88841 A10 1.76425 -0.00053 0.00021 0.00015 0.00036 1.76461 A11 1.90086 -0.00007 0.00007 -0.00011 -0.00005 1.90081 A12 1.91624 0.00115 -0.00074 0.00006 -0.00068 1.91556 A13 2.06631 -0.00489 0.00057 -0.00003 0.00055 2.06686 A14 1.98933 -0.00000 -0.00027 0.00008 -0.00019 1.98914 A15 1.89089 -0.00038 -0.00025 -0.00002 -0.00026 1.89064 A16 1.86956 0.00032 -0.00019 0.00012 -0.00007 1.86949 A17 1.90327 -0.00029 0.00075 -0.00009 0.00066 1.90393 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-0.00037 0.00163 0.00124 0.00287 -2.89648 D127 -2.75587 0.00060 0.00225 0.00149 0.00374 -2.75213 D128 1.40088 0.00076 0.00201 0.00126 0.00327 1.40414 D129 -0.66608 0.00005 0.00171 0.00143 0.00313 -0.66294 D130 -0.70865 0.00058 0.00198 0.00123 0.00321 -0.70544 D131 -2.83509 0.00074 0.00173 0.00100 0.00274 -2.83235 D132 1.38114 0.00003 0.00143 0.00117 0.00260 1.38375 D133 1.15454 0.00034 -0.00003 0.00035 0.00033 1.15487 D134 -3.03750 0.00009 -0.00017 0.00030 0.00013 -3.03736 D135 -0.96720 0.00021 0.00002 0.00038 0.00040 -0.96679 D136 -3.02543 0.00018 -0.00028 0.00063 0.00034 -3.02508 D137 -0.93428 -0.00008 -0.00042 0.00057 0.00015 -0.93413 D138 1.13602 0.00004 -0.00023 0.00065 0.00042 1.13644 D139 -0.89652 0.00013 -0.00019 0.00046 0.00028 -0.89624 D140 1.19463 -0.00012 -0.00033 0.00041 0.00008 1.19471 D141 -3.01826 -0.00000 -0.00014 0.00049 0.00035 -3.01790 D142 2.99675 -0.00013 0.00027 -0.00046 -0.00019 2.99656 D143 0.87033 0.00013 0.00051 -0.00061 -0.00010 0.87023 D144 -1.22962 0.00003 0.00047 -0.00052 -0.00005 -1.22967 D145 -3.04764 -0.00038 -0.00185 -0.00026 -0.00211 -3.04975 D146 1.13804 -0.00020 -0.00195 -0.00015 -0.00210 1.13594 D147 -0.96157 -0.00043 -0.00204 -0.00032 -0.00236 -0.96393 D148 -0.94844 0.00009 -0.00245 -0.00019 -0.00265 -0.95108 D149 -3.04595 0.00027 -0.00255 -0.00008 -0.00263 -3.04858 D150 1.13763 0.00005 -0.00264 -0.00025 -0.00289 1.13474 D151 1.17758 -0.00021 -0.00260 -0.00026 -0.00286 1.17473 D152 -0.91993 -0.00003 -0.00269 -0.00015 -0.00284 -0.92277 D153 -3.01954 -0.00025 -0.00279 -0.00031 -0.00310 -3.02264 D154 2.96333 -0.00064 0.00283 -0.00006 0.00277 2.96610 D155 -1.12573 -0.00098 0.00292 -0.00033 0.00259 -1.12314 D156 0.88647 -0.00078 0.00306 -0.00010 0.00296 0.88943 D157 0.90528 0.00062 0.00254 -0.00007 0.00247 0.90775 D158 3.09939 0.00028 0.00263 -0.00034 0.00230 3.10169 D159 -1.17158 0.00049 0.00277 -0.00011 0.00266 -1.16892 D160 -1.19960 0.00010 0.00282 -0.00007 0.00274 -1.19685 D161 0.99452 -0.00024 0.00291 -0.00034 0.00257 0.99709 D162 3.00673 -0.00004 0.00305 -0.00012 0.00293 3.00966 D163 0.96516 0.00012 -0.00071 -0.00010 -0.00081 0.96434 D164 3.06044 0.00097 -0.00039 -0.00004 -0.00042 3.06001 D165 -1.14434 0.00007 -0.00051 -0.00004 -0.00055 -1.14489 D166 -1.07293 0.00010 -0.00095 0.00006 -0.00089 -1.07382 D167 3.01499 -0.00075 -0.00142 0.00013 -0.00129 3.01370 D168 1.00628 0.00008 -0.00129 0.00016 -0.00113 1.00516 D169 3.08803 0.00006 -0.00085 0.00018 -0.00067 3.08736 D170 0.89276 -0.00079 -0.00132 0.00025 -0.00107 0.89169 D171 -1.11595 0.00004 -0.00119 0.00029 -0.00090 -1.11685 D172 0.95037 0.00016 -0.00114 0.00023 -0.00091 0.94946 D173 -1.24490 -0.00068 -0.00161 0.00030 -0.00131 -1.24621 D174 3.02958 0.00014 -0.00148 0.00034 -0.00114 3.02844 D175 -2.76580 -0.00024 0.00311 -0.00088 0.00222 -2.76358 D176 -0.66769 -0.00002 0.00265 -0.00093 0.00172 -0.66597 D177 1.45325 -0.00001 0.00298 -0.00097 0.00201 1.45526 D178 -1.49673 -0.00020 -0.00254 -0.00085 -0.00339 -1.50012 D179 2.73793 0.00009 -0.00256 -0.00072 -0.00327 2.73466 D180 0.67282 -0.00001 -0.00275 -0.00083 -0.00357 0.66925 D181 -2.67095 0.00143 0.01255 0.00452 0.01708 -2.65387 D182 -0.56578 0.00060 0.01298 0.00468 0.01766 -0.54812 D183 1.52398 0.00143 0.01261 0.00444 0.01705 1.54103 D184 1.01868 -0.00063 0.00094 0.00014 0.00108 1.01976 D185 -3.09489 0.00128 0.00153 0.00004 0.00157 -3.09332 D186 -1.05435 0.00003 0.00117 0.00022 0.00139 -1.05296 D187 0.92195 0.00072 0.00117 -0.00012 0.00105 0.92300 D188 3.03681 0.00038 0.00112 -0.00014 0.00097 3.03778 D189 -1.21675 0.00005 0.00123 -0.00015 0.00108 -1.21567 D190 -1.20264 0.00003 0.00141 -0.00005 0.00136 -1.20128 D191 0.91222 -0.00030 0.00135 -0.00007 0.00128 0.91350 D192 2.94184 -0.00064 0.00147 -0.00008 0.00139 2.94323 D193 3.02363 0.00078 0.00148 -0.00009 0.00139 3.02502 D194 -1.14470 0.00045 0.00143 -0.00012 0.00131 -1.14339 D195 0.88492 0.00011 0.00155 -0.00013 0.00142 0.88634 D196 -0.86140 -0.00044 -0.00079 0.00030 -0.00050 -0.86190 D197 -3.05099 0.00059 -0.00120 0.00031 -0.00089 -3.05188 D198 1.17056 0.00057 -0.00137 0.00011 -0.00126 1.16930 D199 -3.05978 -0.00117 -0.00097 0.00062 -0.00035 -3.06013 D200 1.03381 -0.00013 -0.00138 0.00063 -0.00074 1.03307 D201 -1.02783 -0.00015 -0.00155 0.00043 -0.00112 -1.02894 D202 1.21273 -0.00059 -0.00129 0.00037 -0.00092 1.21181 D203 -0.97686 0.00044 -0.00169 0.00038 -0.00131 -0.97818 D204 -3.03850 0.00042 -0.00186 0.00017 -0.00169 -3.04019 D205 -1.29153 -0.00025 -0.00918 -0.00112 -0.01030 -1.30184 D206 0.89777 -0.00006 -0.00931 -0.00131 -0.01063 0.88714 D207 2.94547 -0.00035 -0.00903 -0.00122 -0.01025 2.93523 D208 -0.93815 -0.00036 0.00014 -0.00004 0.00010 -0.93805 D209 -3.13342 -0.00122 -0.00007 0.00027 0.00020 -3.13322 D210 1.09629 -0.00057 -0.00015 0.00010 -0.00006 1.09623 D211 -2.99843 0.00043 0.00026 -0.00019 0.00006 -2.99837 D212 1.08948 -0.00043 0.00005 0.00012 0.00017 1.08964 D213 -0.96400 0.00022 -0.00003 -0.00006 -0.00009 -0.96409 D214 1.18189 0.00019 0.00008 -0.00008 -0.00000 1.18189 D215 -1.01339 -0.00067 -0.00013 0.00023 0.00010 -1.01329 D216 -3.06687 -0.00002 -0.00021 0.00005 -0.00016 -3.06702 D217 1.25859 -0.00092 -0.00078 -0.00015 -0.00093 1.25766 D218 -0.85720 -0.00024 -0.00069 -0.00008 -0.00077 -0.85797 D219 -2.93027 -0.00039 -0.00064 -0.00018 -0.00081 -2.93109 D220 -2.92308 -0.00056 -0.00065 -0.00008 -0.00072 -2.92380 D221 1.24432 0.00012 -0.00055 -0.00001 -0.00057 1.24376 D222 -0.82875 -0.00003 -0.00050 -0.00011 -0.00061 -0.82936 D223 -0.82558 -0.00044 -0.00064 -0.00018 -0.00081 -0.82640 D224 -2.94137 0.00024 -0.00054 -0.00011 -0.00066 -2.94203 D225 1.26874 0.00008 -0.00049 -0.00021 -0.00070 1.26804 D226 1.02914 -0.00018 0.00090 0.00012 0.00102 1.03016 D227 -3.07215 -0.00057 0.00099 -0.00059 0.00040 -3.07175 D228 -1.00176 -0.00006 0.00118 -0.00015 0.00104 -1.00072 D229 -3.08262 -0.00028 0.00102 0.00012 0.00114 -3.08148 D230 -0.90073 -0.00067 0.00112 -0.00059 0.00053 -0.90020 D231 1.16967 -0.00016 0.00131 -0.00014 0.00116 1.17083 D232 -1.04187 -0.00011 0.00122 0.00004 0.00126 -1.04062 D233 1.14002 -0.00050 0.00131 -0.00067 0.00065 1.14067 D234 -3.07277 0.00001 0.00150 -0.00022 0.00128 -3.07149 D235 1.41682 0.00027 -0.00020 -0.00106 -0.00126 1.41556 D236 -0.73913 0.00064 -0.00044 -0.00108 -0.00152 -0.74065 D237 -2.82152 0.00000 -0.00046 -0.00107 -0.00152 -2.82304 D238 -0.99586 0.00066 0.00139 0.00014 0.00153 -0.99433 D239 1.10660 -0.00019 0.00165 0.00005 0.00170 1.10830 D240 -3.08282 0.00017 0.00149 0.00007 0.00156 -3.08126 D241 3.05690 -0.00080 0.00116 -0.00015 0.00101 3.05791 D242 0.98063 0.00005 0.00110 -0.00015 0.00095 0.98158 D243 -1.12128 0.00000 0.00091 -0.00001 0.00091 -1.12037 D244 0.88833 -0.00021 -0.00150 -0.00031 -0.00181 0.88651 D245 -1.28504 0.00031 -0.00170 -0.00030 -0.00200 -1.28704 D246 2.92184 0.00004 -0.00161 -0.00014 -0.00175 2.92009 D247 3.07908 0.00058 -0.00165 -0.00034 -0.00199 3.07708 D248 0.90571 0.00109 -0.00185 -0.00033 -0.00218 0.90353 D249 -1.17059 0.00083 -0.00176 -0.00017 -0.00193 -1.17253 D250 -1.16825 -0.00048 -0.00128 -0.00010 -0.00137 -1.16962 D251 2.94157 0.00004 -0.00148 -0.00008 -0.00156 2.94001 D252 0.86527 -0.00023 -0.00139 0.00008 -0.00131 0.86396 D253 1.56765 -0.00164 0.00669 0.00147 0.00815 1.57580 D254 -0.61403 -0.00116 0.00642 0.00140 0.00782 -0.60621 D255 -2.63985 -0.00124 0.00663 0.00140 0.00803 -2.63181 D256 1.83399 -0.00053 -0.00066 0.00352 0.00286 1.83685 D257 -0.30981 -0.00047 -0.00034 0.00391 0.00357 -0.30625 D258 -2.38942 -0.00103 -0.00055 0.00364 0.00309 -2.38633 D259 -2.93823 0.00021 0.00015 -0.00112 -0.00097 -2.93919 D260 -0.83734 -0.00077 -0.00005 -0.00121 -0.00126 -0.83859 D261 1.26824 0.00033 0.00013 -0.00119 -0.00106 1.26718 D262 1.04456 0.00024 -0.00299 0.00020 -0.00279 1.04177 D263 -3.07413 0.00033 -0.00284 0.00024 -0.00260 -3.07672 D264 -0.99728 0.00038 -0.00288 0.00009 -0.00278 -1.00007 Item Value Threshold Converged? Maximum Force 0.004943 0.002500 NO RMS Force 0.000872 0.001667 YES Maximum Displacement 0.033389 0.010000 NO RMS Displacement 0.006654 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081827 0.755010 -1.596799 2 6 0 0.725206 -0.564050 -1.488764 3 8 0 -0.875352 0.782251 -0.400795 4 6 0 0.802554 2.006112 -1.704747 5 8 0 1.976806 -0.567162 -2.202936 6 6 0 0.023117 -1.773509 -2.117958 7 6 0 -1.919737 1.702025 -0.318218 8 6 0 2.071994 1.800110 -2.532473 9 8 0 0.026460 3.056810 -2.291325 10 6 0 2.812604 0.550564 -2.070290 11 8 0 -1.281973 -2.024505 -1.619274 12 8 0 -2.941131 1.006249 0.396167 13 6 0 -1.522668 3.015589 0.421123 14 8 0 2.878893 2.974681 -2.473854 15 8 0 3.223113 0.810104 -0.732557 16 6 0 -1.480306 -3.221735 -0.925039 17 6 0 -4.187988 1.692089 0.548942 18 6 0 -2.689454 3.525832 1.263916 19 8 0 -0.379151 2.796692 1.240513 20 6 0 4.025558 -0.191388 -0.087339 21 8 0 -1.209248 -3.142071 0.464754 22 6 0 -2.942484 -3.642270 -1.143703 23 6 0 -4.013507 3.223327 0.575629 24 6 0 -5.218463 1.216598 -0.472850 25 8 0 -2.506083 4.917559 1.474583 26 6 0 3.773344 -0.052993 1.425871 27 6 0 5.512082 0.020269 -0.409860 28 6 0 -2.044220 -2.250300 1.232657 29 6 0 -3.836052 -2.610562 -0.460754 30 8 0 -3.222424 -3.747218 -2.523411 31 8 0 -5.037762 3.852385 1.351589 32 8 0 -5.668711 -0.071082 -0.066457 33 8 0 4.640630 -0.946835 2.149473 34 6 0 2.347621 -0.374140 1.849051 35 6 0 6.403063 -0.880693 0.463838 36 8 0 5.789415 -0.152633 -1.797119 37 6 0 -3.540555 -2.597709 1.040204 38 6 0 -1.649730 -2.420849 2.685559 39 8 0 -5.221123 -2.845693 -0.767265 40 6 0 6.013526 -0.767920 1.941363 41 8 0 1.981476 -1.649869 1.352619 42 8 0 7.779860 -0.614169 0.262009 43 8 0 -4.385563 -1.733526 1.772359 44 8 0 -0.361629 -1.826528 2.911348 45 8 0 6.489887 0.497777 2.380412 46 1 0 -0.743495 0.730227 -2.475796 47 1 0 0.920141 -0.758919 -0.432487 48 1 0 1.098764 2.280539 -0.685951 49 1 0 0.667168 -2.647633 -1.967420 50 1 0 -0.063148 -1.599310 -3.198338 51 1 0 -2.276383 1.966319 -1.327734 52 1 0 1.804877 1.666888 -3.585693 53 1 0 0.652353 3.790925 -2.419416 54 1 0 3.685753 0.336459 -2.690343 55 1 0 -1.298986 3.765172 -0.347486 56 1 0 3.367859 2.913350 -1.634314 57 1 0 -0.796970 -3.998019 -1.290107 58 1 0 -4.552590 1.405612 1.541610 59 1 0 -2.675921 2.982285 2.222028 60 1 0 -0.204513 3.648369 1.674392 61 1 0 3.696496 -1.185896 -0.408671 62 1 0 -3.077098 -4.618645 -0.644915 63 1 0 -4.001207 3.650668 -0.439724 64 1 0 -4.766010 1.192142 -1.473652 65 1 0 -6.068146 1.919829 -0.502909 66 1 0 -3.326835 5.228442 1.893783 67 1 0 3.989841 0.984735 1.717908 68 1 0 5.762344 1.065459 -0.198691 69 1 0 -1.873695 -1.213268 0.923689 70 1 0 -3.613314 -1.626307 -0.880681 71 1 0 -4.188980 -3.663508 -2.594076 72 1 0 -5.809967 4.005007 0.787549 73 1 0 -5.958262 -0.606528 -0.820583 74 1 0 2.311385 -0.347896 2.948976 75 1 0 1.682675 0.417475 1.475384 76 1 0 6.228097 -1.929039 0.178609 77 1 0 5.764138 -1.104280 -1.991821 78 1 0 -3.702232 -3.618740 1.429825 79 1 0 -1.627559 -3.492430 2.928710 80 1 0 -2.404382 -1.925029 3.307403 81 1 0 -5.536671 -3.551972 -0.177384 82 1 0 6.492329 -1.569657 2.518651 83 1 0 1.090936 -1.850978 1.710304 84 1 0 8.035389 0.069195 0.900814 85 1 0 -4.805744 -1.107097 1.147923 86 1 0 -0.055828 -2.107978 3.786586 87 1 0 6.304201 0.561837 3.331212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1015579 0.0471977 0.0409852 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6955.5814578633 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33453683 A.U. after 9 cycles Convg = 0.5679D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005444936 RMS 0.000921442 Step number 91 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.91D-02 DXMaxT set to 7.07D-01 Eigenvalues --- ********** 0.00080 0.00180 0.00210 0.00250 Eigenvalues --- 0.00292 0.00349 0.00387 0.00434 0.00450 Eigenvalues --- 0.00516 0.00540 0.00592 0.00667 0.00754 Eigenvalues --- 0.00813 0.00947 0.00997 0.01047 0.01120 Eigenvalues --- 0.01150 0.01226 0.01281 0.01311 0.01332 Eigenvalues --- 0.01383 0.01459 0.01475 0.01524 0.01744 Eigenvalues --- 0.01901 0.02181 0.02376 0.02572 0.02697 Eigenvalues --- 0.02916 0.03004 0.03087 0.03136 0.03320 Eigenvalues --- 0.03441 0.03509 0.03876 0.04251 0.04287 Eigenvalues --- 0.04375 0.04492 0.04516 0.04537 0.04621 Eigenvalues --- 0.04659 0.04708 0.04770 0.04807 0.04847 Eigenvalues --- 0.04915 0.04942 0.04986 0.05068 0.05105 Eigenvalues --- 0.05203 0.05249 0.05278 0.05287 0.05430 Eigenvalues --- 0.05557 0.05640 0.05668 0.05774 0.05820 Eigenvalues --- 0.05853 0.05972 0.05984 0.06067 0.06136 Eigenvalues --- 0.06216 0.06300 0.06378 0.06477 0.06497 Eigenvalues --- 0.06567 0.06673 0.06739 0.06822 0.06921 Eigenvalues --- 0.06968 0.07040 0.07114 0.07148 0.07281 Eigenvalues --- 0.07317 0.07403 0.07583 0.07621 0.07773 Eigenvalues --- 0.08164 0.08390 0.08646 0.08966 0.09079 Eigenvalues --- 0.09331 0.09731 0.10160 0.10438 0.10776 Eigenvalues --- 0.10910 0.11149 0.11250 0.11398 0.11588 Eigenvalues --- 0.11754 0.11915 0.12550 0.13187 0.13536 Eigenvalues --- 0.13801 0.13881 0.14055 0.14646 0.14944 Eigenvalues --- 0.15366 0.15882 0.15976 0.16026 0.16028 Eigenvalues --- 0.16037 0.16097 0.16125 0.16239 0.16351 Eigenvalues --- 0.16431 0.16556 0.16638 0.16740 0.17029 Eigenvalues --- 0.17064 0.17217 0.17552 0.17891 0.18072 Eigenvalues --- 0.18532 0.18715 0.18995 0.19281 0.19549 Eigenvalues --- 0.19742 0.19956 0.20136 0.20252 0.20815 Eigenvalues --- 0.21037 0.21213 0.22059 0.22355 0.22631 Eigenvalues --- 0.23794 0.23974 0.24541 0.25565 0.25620 Eigenvalues --- 0.26124 0.26214 0.26537 0.26718 0.26951 Eigenvalues --- 0.27020 0.27130 0.27166 0.27283 0.27719 Eigenvalues --- 0.27824 0.27858 0.28269 0.28642 0.28934 Eigenvalues --- 0.29180 0.29570 0.31639 0.31818 0.33868 Eigenvalues --- 0.33990 0.34172 0.34209 0.34254 0.34268 Eigenvalues --- 0.34294 0.34318 0.34323 0.34328 0.34373 Eigenvalues --- 0.34395 0.34419 0.34435 0.34452 0.34499 Eigenvalues --- 0.34524 0.34545 0.34574 0.34604 0.34620 Eigenvalues --- 0.34634 0.34679 0.34756 0.34803 0.34888 Eigenvalues --- 0.34914 0.35229 0.36025 0.36772 0.37613 Eigenvalues --- 0.37736 0.38005 0.38090 0.38519 0.38785 Eigenvalues --- 0.39050 0.39219 0.39772 0.39971 0.40679 Eigenvalues --- 0.41037 0.41222 0.41244 0.41431 0.41694 Eigenvalues --- 0.41807 0.42094 0.42155 0.42295 0.42645 Eigenvalues --- 0.43035 0.43530 0.44662 0.46225 0.49017 Eigenvalues --- 0.49954 0.51035 0.51089 0.51106 0.51219 Eigenvalues --- 0.51260 0.51368 0.51396 0.51426 0.51480 Eigenvalues --- 0.51504 0.51736 0.51894 0.53690 0.54629 Eigenvalues --- 0.68661 0.81071 2.38967 4.92137 8.92785 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1274.100299 Eigenvector: 1 R1 -0.04514 R2 0.03320 R3 -0.01401 R4 -0.01604 R5 0.01752 R6 -0.03198 R7 -0.01210 R8 0.00667 R9 0.02734 R10 0.01084 R11 -0.01705 R12 -0.05061 R13 0.03988 R14 -0.00660 R15 -0.00323 R16 -0.03333 R17 -0.00734 R18 0.01445 R19 0.07259 R20 0.02882 R21 -0.00912 R22 -0.00334 R23 -0.04118 R24 0.01917 R25 -0.08849 R26 -0.03941 R27 -0.03414 R28 0.00845 R29 -0.01206 R30 0.00213 R31 -0.02355 R32 0.09074 R33 -0.00481 R34 0.00909 R35 0.01861 R36 0.01641 R37 -0.01555 R38 -0.03377 R39 -0.00477 R40 0.01048 R41 0.00456 R42 -0.05194 R43 -0.06678 R44 -0.00714 R45 0.06173 R46 -0.03533 R47 -0.00330 R48 0.00543 R49 0.00563 R50 0.01153 R51 -0.00942 R52 -0.00438 R53 0.02309 R54 0.00116 R55 0.01673 R56 -0.00533 R57 -0.00197 R58 -0.01194 R59 0.02084 R60 -0.00670 R61 -0.02402 R62 0.02927 R63 0.01582 R64 -0.03598 R65 -0.04138 R66 0.01106 R67 -0.00420 R68 0.00312 R69 -0.01738 R70 0.01896 R71 0.05037 R72 -0.01052 R73 0.00505 R74 -0.02799 R75 0.14116 R76 0.03418 R77 0.00742 R78 0.05859 R79 -0.01573 R80 0.05678 R81 -0.01221 R82 -0.00604 R83 0.03656 R84 -0.02459 R85 0.01489 R86 0.02014 R87 -0.10152 R88 -0.00335 R89 0.00682 R90 0.01316 A1 -0.12508 A2 0.00654 A3 0.00911 A4 0.09829 A5 -0.00747 A6 0.01599 A7 0.03502 A8 -0.00027 A9 -0.02479 A10 0.03451 A11 0.00516 A12 -0.04963 A13 0.25873 A14 -0.00315 A15 0.01729 A16 -0.01466 A17 0.01870 A18 -0.01938 A19 0.00056 A20 -0.03762 A21 -0.04649 A22 -0.04143 A23 0.08474 A24 0.04968 A25 -0.03961 A26 -0.00318 A27 -0.09026 A28 0.04536 A29 0.01828 A30 0.01417 A31 -0.00453 A32 0.01377 A33 -0.01160 A34 -0.00043 A35 0.01954 A36 0.01809 A37 -0.00884 A38 -0.01642 A39 0.00542 A40 0.02865 A41 -0.15964 A42 0.01658 A43 0.14271 A44 -0.01931 A45 -0.01479 A46 0.19347 A47 0.02065 A48 -0.00736 A49 0.01684 A50 -0.00576 A51 -0.04015 A52 0.03231 A53 0.00561 A54 0.02482 A55 -0.25164 A56 -0.01240 A57 -0.01997 A58 0.03830 A59 -0.01654 A60 0.02049 A61 -0.00935 A62 -0.01840 A63 0.11855 A64 -0.04443 A65 -0.11563 A66 0.04688 A67 0.01638 A68 0.01263 A69 0.00227 A70 -0.01129 A71 -0.00328 A72 -0.00718 A73 0.00667 A74 0.00344 A75 0.07406 A76 -0.07092 A77 -0.00341 A78 0.02809 A79 -0.04897 A80 0.02267 A81 -0.00474 A82 -0.00678 A83 0.00608 A84 0.00174 A85 -0.00947 A86 -0.00018 A87 0.00868 A88 0.01693 A89 0.01392 A90 -0.01770 A91 -0.02554 A92 0.00765 A93 0.00457 A94 0.12049 A95 -0.00597 A96 -0.05264 A97 -0.05326 A98 -0.01243 A99 0.00184 A100 -0.01684 A101 -0.01098 A102 -0.11001 A103 0.03902 A104 0.06879 A105 -0.01195 A106 0.02706 A107 -0.00247 A108 -0.04856 A109 0.01171 A110 0.04070 A111 -0.00982 A112 0.00936 A113 -0.02137 A114 0.07721 A115 -0.02239 A116 -0.06602 A117 0.02069 A118 0.01210 A119 0.04109 A120 0.01508 A121 -0.01135 A122 -0.06345 A123 -0.01360 A124 0.03207 A125 0.00560 A126 -0.01204 A127 -0.13862 A128 -0.01600 A129 -0.05314 A130 0.05365 A131 -0.00380 A132 0.01142 A133 0.00189 A134 -0.00722 A135 0.02635 A136 -0.08521 A137 0.00422 A138 0.07199 A139 -0.05590 A140 0.03885 A141 0.01720 A142 0.01674 A143 0.03854 A144 -0.00376 A145 -0.06429 A146 0.00294 A147 0.01097 A148 0.11293 A149 -0.00657 A150 -0.01725 A151 -0.02624 A152 -0.06762 A153 0.00493 A154 -0.06710 A155 -0.03602 A156 0.01424 A157 0.01492 A158 0.04238 A159 -0.01084 A160 -0.02760 A161 0.00722 A162 0.22197 A163 -0.02852 A164 -0.04842 A165 -0.04362 D1 -0.06412 D2 -0.13428 D3 -0.05240 D4 -0.02265 D5 -0.09281 D6 -0.01093 D7 0.00939 D8 -0.06078 D9 0.02110 D10 0.04206 D11 0.05805 D12 -0.01811 D13 -0.00635 D14 0.02804 D15 0.02990 D16 -0.09385 D17 -0.05947 D18 -0.05761 D19 -0.03393 D20 0.00046 D21 0.00232 D22 0.01261 D23 0.05438 D24 0.01692 D25 0.09666 D26 0.09556 D27 0.07706 D28 0.03143 D29 0.03033 D30 0.01183 D31 0.02781 D32 0.02671 D33 0.00821 D34 -0.08098 D35 -0.09724 D36 -0.03464 D37 0.04409 D38 0.02942 D39 0.03828 D40 0.01035 D41 -0.00431 D42 0.00455 D43 0.01026 D44 -0.00441 D45 0.00445 D46 -0.01535 D47 0.00394 D48 -0.00803 D49 0.01338 D50 0.11155 D51 0.01138 D52 0.17159 D53 0.12160 D54 0.12193 D55 -0.00300 D56 -0.01014 D57 -0.03345 D58 0.08852 D59 0.04425 D60 0.05717 D61 0.01311 D62 -0.03116 D63 -0.01824 D64 0.02506 D65 -0.01921 D66 -0.00629 D67 -0.01647 D68 0.07209 D69 0.01058 D70 -0.01266 D71 0.07591 D72 0.01439 D73 -0.02800 D74 0.06057 D75 -0.00095 D76 0.00694 D77 0.00948 D78 0.02061 D79 -0.01840 D80 0.02006 D81 0.07379 D82 0.07901 D83 0.03537 D84 0.03403 D85 -0.00131 D86 -0.07484 D87 -0.02213 D88 0.00538 D89 0.00002 D90 -0.00286 D91 0.01615 D92 0.01079 D93 0.00791 D94 0.01328 D95 0.00792 D96 0.00504 D97 0.00796 D98 -0.01702 D99 0.00123 D100 0.10354 D101 0.06466 D102 0.08491 D103 -0.05127 D104 -0.00484 D105 0.00291 D106 0.02944 D107 0.01714 D108 0.03221 D109 -0.00928 D110 -0.02157 D111 -0.00650 D112 0.00069 D113 -0.01161 D114 0.00346 D115 0.01682 D116 0.02980 D117 0.02657 D118 -0.03285 D119 -0.01987 D120 -0.02311 D121 -0.01825 D122 -0.00527 D123 -0.00850 D124 -0.00952 D125 -0.01591 D126 0.01728 D127 -0.03016 D128 -0.03655 D129 -0.00337 D130 -0.02847 D131 -0.03486 D132 -0.00167 D133 -0.01710 D134 -0.00553 D135 -0.01041 D136 -0.00774 D137 0.00383 D138 -0.00105 D139 -0.00632 D140 0.00524 D141 0.00037 D142 0.00680 D143 -0.00846 D144 -0.00172 D145 0.02022 D146 0.01408 D147 0.02278 D148 -0.00441 D149 -0.01055 D150 -0.00185 D151 0.00949 D152 0.00335 D153 0.01205 D154 0.03363 D155 0.04834 D156 0.03980 D157 -0.03118 D158 -0.01648 D159 -0.02502 D160 -0.00321 D161 0.01149 D162 0.00295 D163 -0.00836 D164 -0.05316 D165 -0.00552 D166 -0.00537 D167 0.03561 D168 -0.00468 D169 -0.00248 D170 0.03850 D171 -0.00179 D172 -0.00705 D173 0.03392 D174 -0.00637 D175 0.01048 D176 -0.00024 D177 -0.00090 D178 0.00813 D179 -0.00455 D180 -0.00153 D181 -0.06527 D182 -0.02638 D183 -0.06667 D184 0.03270 D185 -0.06490 D186 -0.00112 D187 -0.03608 D188 -0.02083 D189 -0.00263 D190 -0.00127 D191 0.01398 D192 0.03218 D193 -0.03783 D194 -0.02257 D195 -0.00438 D196 0.02211 D197 -0.02839 D198 -0.02817 D199 0.05699 D200 0.00648 D201 0.00671 D202 0.02886 D203 -0.02164 D204 -0.02141 D205 0.01016 D206 0.00096 D207 0.01540 D208 0.01865 D209 0.06207 D210 0.02886 D211 -0.02222 D212 0.02120 D213 -0.01201 D214 -0.00930 D215 0.03412 D216 0.00091 D217 0.04581 D218 0.01198 D219 0.01973 D220 0.02924 D221 -0.00459 D222 0.00316 D223 0.02107 D224 -0.01276 D225 -0.00501 D226 0.00760 D227 0.02512 D228 0.00166 D229 0.01290 D230 0.03043 D231 0.00697 D232 0.00515 D233 0.02268 D234 -0.00078 D235 -0.01276 D236 -0.03131 D237 -0.00035 D238 -0.03114 D239 0.00820 D240 -0.00792 D241 0.03871 D242 -0.00082 D243 -0.00083 D244 0.00859 D245 -0.01615 D246 -0.00196 D247 -0.02901 D248 -0.05375 D249 -0.03956 D250 0.02231 D251 -0.00243 D252 0.01175 D253 0.07921 D254 0.05446 D255 0.05971 D256 0.02688 D257 0.02366 D258 0.05097 D259 -0.01122 D260 0.03667 D261 -0.01801 D262 -0.01014 D263 -0.01617 D264 -0.01936 Cosine: 0.660 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.01068 0.21525 0.02845 -0.25438 Cosine: 0.830 > 0.710 Length: 0.891 GDIIS step was calculated using 4 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00505531 RMS(Int)= 0.00001576 Iteration 2 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92932 0.00093 -0.00007 -0.00005 -0.00012 2.92920 R2 2.71283 -0.00068 0.00002 0.00006 0.00009 2.71292 R3 2.90246 0.00024 0.00008 -0.00015 -0.00006 2.90240 R4 2.07960 0.00033 0.00000 -0.00002 -0.00002 2.07959 R5 2.72314 -0.00032 -0.00012 -0.00005 -0.00017 2.72298 R6 2.89788 0.00063 -0.00010 -0.00011 -0.00022 2.89767 R7 2.06291 0.00024 -0.00004 -0.00009 -0.00012 2.06279 R8 2.63449 -0.00012 0.00003 -0.00002 0.00001 2.63449 R9 2.89014 -0.00059 0.00012 -0.00007 0.00006 2.89019 R10 2.70592 -0.00025 -0.00009 0.00003 -0.00005 2.70586 R11 2.07095 0.00038 0.00001 0.00002 0.00003 2.07098 R12 2.64930 0.00102 0.00006 -0.00008 -0.00002 2.64928 R13 2.68244 -0.00085 0.00008 0.00009 0.00016 2.68261 R14 2.07143 0.00014 -0.00004 -0.00005 -0.00009 2.07134 R15 2.07441 0.00006 0.00001 0.00002 0.00003 2.07443 R16 2.69754 0.00078 -0.00003 0.00007 0.00004 2.69758 R17 2.94563 0.00016 -0.00008 0.00011 0.00002 2.94566 R18 2.08399 -0.00030 0.00007 0.00000 0.00007 2.08406 R19 2.88050 -0.00150 -0.00003 -0.00000 -0.00004 2.88047 R20 2.69519 -0.00066 0.00007 0.00010 0.00017 2.69536 R21 2.06869 0.00017 0.00001 -0.00007 -0.00006 2.06862 R22 1.83904 0.00011 0.00004 0.00008 0.00012 1.83916 R23 2.68940 0.00100 -0.00018 0.00020 0.00002 2.68942 R24 2.06378 -0.00042 0.00001 -0.00001 -0.00000 2.06378 R25 2.64201 0.00184 -0.00007 -0.00005 -0.00012 2.64189 R26 2.70460 0.00080 0.00017 -0.00009 0.00008 2.70468 R27 2.88580 0.00071 0.00006 -0.00014 -0.00008 2.88572 R28 2.69042 -0.00013 0.00003 0.00016 0.00019 2.69061 R29 2.07239 0.00022 -0.00005 -0.00003 -0.00008 2.07231 R30 1.83962 -0.00001 -0.00004 0.00003 -0.00001 1.83961 R31 2.71438 0.00056 -0.00002 0.00002 0.00000 2.71438 R32 2.68004 -0.00190 -0.00001 -0.00007 -0.00008 2.67997 R33 2.90467 0.00008 0.00010 -0.00010 0.00000 2.90467 R34 2.07254 -0.00019 -0.00002 0.00001 -0.00001 2.07253 R35 2.91278 -0.00037 -0.00009 0.00003 -0.00005 2.91273 R36 2.88580 -0.00036 0.00009 0.00007 0.00016 2.88596 R37 2.07043 0.00034 -0.00001 -0.00001 -0.00002 2.07042 R38 2.87733 0.00075 -0.00001 -0.00004 -0.00006 2.87728 R39 2.68242 0.00010 -0.00000 0.00005 0.00005 2.68247 R40 2.08179 -0.00021 -0.00000 0.00001 0.00000 2.08180 R41 1.83615 -0.00008 -0.00002 0.00003 0.00001 1.83616 R42 2.91077 0.00110 -0.00002 -0.00006 -0.00009 2.91069 R43 2.90217 0.00143 0.00004 0.00013 0.00017 2.90235 R44 2.07059 0.00015 -0.00000 -0.00004 -0.00004 2.07055 R45 2.72678 -0.00128 -0.00000 -0.00007 -0.00008 2.72671 R46 2.88411 0.00072 -0.00001 -0.00002 -0.00003 2.88408 R47 2.66778 0.00008 -0.00004 -0.00002 -0.00006 2.66772 R48 2.08746 -0.00011 -0.00003 0.00003 0.00001 2.08747 R49 2.70365 -0.00013 0.00003 0.00000 0.00003 2.70368 R50 2.08189 -0.00025 -0.00000 -0.00001 -0.00001 2.08188 R51 2.68979 0.00025 0.00009 0.00027 0.00036 2.69015 R52 2.07605 0.00008 -0.00007 -0.00009 -0.00016 2.07589 R53 2.08504 -0.00050 -0.00002 -0.00007 -0.00008 2.08496 R54 1.83801 -0.00001 -0.00000 0.00003 0.00002 1.83803 R55 2.72195 -0.00032 -0.00000 0.00011 0.00010 2.72205 R56 2.87518 0.00014 -0.00006 0.00002 -0.00004 2.87514 R57 2.07787 0.00003 0.00003 -0.00000 0.00002 2.07789 R58 2.90854 0.00026 -0.00008 -0.00013 -0.00021 2.90833 R59 2.69331 -0.00047 0.00002 -0.00014 -0.00012 2.69318 R60 2.06979 0.00014 -0.00001 0.00004 0.00003 2.06982 R61 2.92557 0.00050 0.00005 -0.00006 -0.00000 2.92557 R62 2.86319 -0.00058 -0.00007 -0.00001 -0.00008 2.86311 R63 2.07007 -0.00034 0.00005 0.00001 0.00005 2.07012 R64 2.89095 0.00075 0.00011 0.00007 0.00018 2.89113 R65 2.71730 0.00089 0.00011 0.00016 0.00027 2.71757 R66 2.06552 -0.00021 -0.00000 0.00002 0.00002 2.06554 R67 1.83822 0.00010 -0.00001 -0.00001 -0.00002 1.83820 R68 1.82995 -0.00006 0.00001 -0.00001 -0.00000 1.82995 R69 1.83142 0.00039 0.00006 0.00007 0.00012 1.83155 R70 2.64573 -0.00046 0.00007 -0.00020 -0.00013 2.64560 R71 2.67781 -0.00109 0.00004 0.00004 0.00007 2.67788 R72 2.08027 0.00023 -0.00004 -0.00000 -0.00004 2.08023 R73 2.07735 -0.00011 0.00003 0.00002 0.00005 2.07740 R74 2.89538 0.00057 0.00000 -0.00005 -0.00005 2.89533 R75 2.67737 -0.00293 0.00012 0.00012 0.00024 2.67762 R76 2.07956 -0.00071 0.00010 0.00012 0.00022 2.07978 R77 1.83623 -0.00014 -0.00000 -0.00002 -0.00002 1.83621 R78 2.67041 -0.00122 -0.00008 0.00001 -0.00007 2.67033 R79 2.08766 0.00034 -0.00004 0.00007 0.00003 2.08768 R80 2.71451 -0.00122 0.00002 -0.00009 -0.00007 2.71444 R81 2.07689 0.00025 -0.00002 0.00001 -0.00001 2.07688 R82 2.07184 0.00011 0.00002 -0.00001 0.00001 2.07184 R83 1.83835 -0.00074 0.00001 0.00006 0.00007 1.83841 R84 2.68692 0.00061 -0.00018 0.00016 -0.00002 2.68690 R85 2.07465 -0.00032 0.00005 0.00002 0.00007 2.07473 R86 1.85294 -0.00041 -0.00006 -0.00004 -0.00010 1.85284 R87 1.83250 0.00212 -0.00008 -0.00005 -0.00014 1.83237 R88 1.85047 0.00006 0.00012 0.00008 0.00020 1.85067 R89 1.83096 -0.00013 -0.00000 0.00001 0.00001 1.83097 R90 1.83469 -0.00027 0.00003 0.00002 0.00005 1.83474 A1 1.81921 0.00261 -0.00007 -0.00021 -0.00027 1.81893 A2 1.98042 -0.00017 -0.00023 -0.00034 -0.00058 1.97985 A3 1.92787 -0.00020 0.00012 0.00017 0.00029 1.92816 A4 1.94054 -0.00202 0.00016 0.00004 0.00019 1.94073 A5 1.91084 0.00014 0.00001 0.00006 0.00008 1.91091 A6 1.88432 -0.00032 0.00002 0.00027 0.00029 1.88461 A7 2.00367 -0.00072 0.00002 0.00041 0.00043 2.00410 A8 1.98687 -0.00014 0.00036 0.00029 0.00065 1.98752 A9 1.88841 0.00056 -0.00013 -0.00026 -0.00039 1.88802 A10 1.76461 -0.00064 0.00008 -0.00003 0.00005 1.76466 A11 1.90081 -0.00013 -0.00000 -0.00024 -0.00024 1.90058 A12 1.91556 0.00107 -0.00033 -0.00020 -0.00053 1.91503 A13 2.06686 -0.00544 0.00011 0.00001 0.00012 2.06698 A14 1.98914 0.00009 -0.00009 0.00034 0.00024 1.98939 A15 1.89064 -0.00037 0.00013 -0.00028 -0.00015 1.89049 A16 1.86949 0.00029 0.00001 0.00001 0.00001 1.86950 A17 1.90393 -0.00043 -0.00014 -0.00034 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0.00361 -0.82579 D126 -2.89648 -0.00035 0.00199 0.00178 0.00377 -2.89271 D127 -2.75213 0.00066 0.00228 0.00212 0.00440 -2.74773 D128 1.40414 0.00078 0.00201 0.00174 0.00375 1.40790 D129 -0.66294 0.00008 0.00209 0.00183 0.00392 -0.65902 D130 -0.70544 0.00061 0.00223 0.00189 0.00413 -0.70132 D131 -2.83235 0.00073 0.00196 0.00152 0.00348 -2.82887 D132 1.38375 0.00003 0.00204 0.00160 0.00365 1.38739 D133 1.15487 0.00037 -0.00018 0.00019 0.00001 1.15488 D134 -3.03736 0.00010 -0.00033 0.00011 -0.00022 -3.03758 D135 -0.96679 0.00021 -0.00035 0.00022 -0.00013 -0.96692 D136 -3.02508 0.00018 -0.00013 0.00013 0.00000 -3.02508 D137 -0.93413 -0.00009 -0.00028 0.00005 -0.00023 -0.93436 D138 1.13644 0.00003 -0.00030 0.00016 -0.00014 1.13630 D139 -0.89624 0.00014 -0.00012 0.00017 0.00005 -0.89620 D140 1.19471 -0.00012 -0.00027 0.00009 -0.00019 1.19453 D141 -3.01790 -0.00001 -0.00029 0.00020 -0.00009 -3.01800 D142 2.99656 -0.00015 0.00050 -0.00057 -0.00008 2.99649 D143 0.87023 0.00016 0.00038 -0.00044 -0.00006 0.87017 D144 -1.22967 0.00002 0.00044 -0.00053 -0.00009 -1.22976 D145 -3.04975 -0.00041 -0.00085 -0.00058 -0.00143 -3.05118 D146 1.13594 -0.00026 -0.00088 -0.00043 -0.00131 1.13463 D147 -0.96393 -0.00047 -0.00087 -0.00069 -0.00156 -0.96549 D148 -0.95108 0.00011 -0.00110 -0.00095 -0.00205 -0.95313 D149 -3.04858 0.00026 -0.00113 -0.00080 -0.00193 -3.05051 D150 1.13474 0.00005 -0.00112 -0.00106 -0.00218 1.13256 D151 1.17473 -0.00020 -0.00115 -0.00093 -0.00208 1.17265 D152 -0.92277 -0.00005 -0.00117 -0.00078 -0.00195 -0.92472 D153 -3.02264 -0.00026 -0.00117 -0.00104 -0.00220 -3.02484 D154 2.96610 -0.00070 0.00088 0.00102 0.00190 2.96800 D155 -1.12314 -0.00103 0.00094 0.00097 0.00191 -1.12123 D156 0.88943 -0.00083 0.00091 0.00117 0.00208 0.89151 D157 0.90775 0.00065 0.00073 0.00082 0.00155 0.90930 D158 3.10169 0.00032 0.00079 0.00077 0.00156 3.10325 D159 -1.16892 0.00052 0.00076 0.00097 0.00173 -1.16719 D160 -1.19685 0.00008 0.00085 0.00088 0.00173 -1.19513 D161 0.99709 -0.00026 0.00090 0.00083 0.00173 0.99882 D162 3.00966 -0.00005 0.00087 0.00103 0.00191 3.01157 D163 0.96434 0.00017 -0.00117 0.00066 -0.00051 0.96384 D164 3.06001 0.00115 -0.00111 0.00092 -0.00018 3.05983 D165 -1.14489 0.00012 -0.00113 0.00091 -0.00022 -1.14511 D166 -1.07382 0.00013 -0.00131 0.00049 -0.00082 -1.07464 D167 3.01370 -0.00073 -0.00162 0.00062 -0.00099 3.01270 D168 1.00516 0.00010 -0.00165 0.00058 -0.00107 1.00409 D169 3.08736 0.00007 -0.00112 0.00054 -0.00058 3.08678 D170 0.89169 -0.00080 -0.00143 0.00068 -0.00075 0.89094 D171 -1.11685 0.00004 -0.00146 0.00063 -0.00082 -1.11768 D172 0.94946 0.00017 -0.00130 0.00046 -0.00084 0.94862 D173 -1.24621 -0.00070 -0.00160 0.00060 -0.00101 -1.24721 D174 3.02844 0.00014 -0.00164 0.00055 -0.00109 3.02735 D175 -2.76358 -0.00024 0.00301 -0.00114 0.00188 -2.76170 D176 -0.66597 -0.00004 0.00250 -0.00109 0.00141 -0.66456 D177 1.45526 -0.00001 0.00283 -0.00115 0.00168 1.45694 D178 -1.50012 -0.00019 0.00038 -0.00211 -0.00173 -1.50185 D179 2.73466 0.00008 0.00046 -0.00212 -0.00166 2.73299 D180 0.66925 -0.00000 0.00041 -0.00225 -0.00184 0.66741 D181 -2.65387 0.00142 0.00925 0.00981 0.01906 -2.63481 D182 -0.54812 0.00061 0.00944 0.01022 0.01966 -0.52846 D183 1.54103 0.00144 0.00913 0.00985 0.01898 1.56001 D184 1.01976 -0.00069 0.00069 0.00046 0.00115 1.02090 D185 -3.09332 0.00139 0.00082 0.00062 0.00144 -3.09188 D186 -1.05296 0.00004 0.00076 0.00055 0.00131 -1.05165 D187 0.92300 0.00076 0.00043 0.00013 0.00056 0.92356 D188 3.03778 0.00042 0.00048 0.00003 0.00051 3.03830 D189 -1.21567 0.00005 0.00052 0.00007 0.00059 -1.21508 D190 -1.20128 0.00004 0.00062 0.00039 0.00101 -1.20027 D191 0.91350 -0.00031 0.00067 0.00029 0.00096 0.91446 D192 2.94323 -0.00068 0.00071 0.00033 0.00105 2.94427 D193 3.02502 0.00082 0.00052 0.00043 0.00095 3.02596 D194 -1.14339 0.00048 0.00057 0.00033 0.00090 -1.14249 D195 0.88634 0.00010 0.00061 0.00038 0.00098 0.88732 D196 -0.86190 -0.00046 0.00020 0.00004 0.00024 -0.86166 D197 -3.05188 0.00060 0.00010 -0.00017 -0.00007 -3.05195 D198 1.16930 0.00059 -0.00009 -0.00035 -0.00044 1.16886 D199 -3.06013 -0.00120 0.00019 0.00015 0.00034 -3.05980 D200 1.03307 -0.00014 0.00009 -0.00006 0.00003 1.03310 D201 -1.02894 -0.00015 -0.00010 -0.00023 -0.00033 -1.02928 D202 1.21181 -0.00061 0.00019 -0.00023 -0.00004 1.21177 D203 -0.97818 0.00045 0.00009 -0.00044 -0.00035 -0.97853 D204 -3.04019 0.00044 -0.00010 -0.00061 -0.00071 -3.04090 D205 -1.30184 -0.00022 -0.00218 -0.00515 -0.00733 -1.30916 D206 0.88714 -0.00003 -0.00212 -0.00523 -0.00735 0.87979 D207 2.93523 -0.00034 -0.00215 -0.00505 -0.00719 2.92803 D208 -0.93805 -0.00039 0.00007 -0.00064 -0.00057 -0.93862 D209 -3.13322 -0.00129 -0.00000 -0.00052 -0.00052 -3.13374 D210 1.09623 -0.00061 -0.00011 -0.00092 -0.00104 1.09519 D211 -2.99837 0.00045 0.00015 -0.00073 -0.00058 -2.99896 D212 1.08964 -0.00045 0.00008 -0.00061 -0.00053 1.08911 D213 -0.96409 0.00024 -0.00003 -0.00102 -0.00105 -0.96514 D214 1.18189 0.00019 0.00002 -0.00071 -0.00069 1.18120 D215 -1.01329 -0.00071 -0.00005 -0.00059 -0.00064 -1.01392 D216 -3.06702 -0.00002 -0.00016 -0.00099 -0.00115 -3.06817 D217 1.25766 -0.00096 -0.00022 0.00138 0.00115 1.25881 D218 -0.85797 -0.00025 -0.00022 0.00138 0.00115 -0.85681 D219 -2.93109 -0.00042 -0.00021 0.00129 0.00108 -2.93001 D220 -2.92380 -0.00060 -0.00016 0.00130 0.00115 -2.92265 D221 1.24376 0.00011 -0.00016 0.00130 0.00115 1.24490 D222 -0.82936 -0.00006 -0.00015 0.00122 0.00107 -0.82829 D223 -0.82640 -0.00044 -0.00011 0.00124 0.00113 -0.82526 D224 -2.94203 0.00028 -0.00011 0.00124 0.00114 -2.94089 D225 1.26804 0.00010 -0.00010 0.00116 0.00106 1.26910 D226 1.03016 -0.00016 0.00135 0.00015 0.00150 1.03166 D227 -3.07175 -0.00056 0.00128 -0.00030 0.00097 -3.07077 D228 -1.00072 -0.00004 0.00147 0.00033 0.00180 -0.99892 D229 -3.08148 -0.00028 0.00157 -0.00007 0.00150 -3.07998 D230 -0.90020 -0.00068 0.00150 -0.00053 0.00097 -0.89923 D231 1.17083 -0.00016 0.00169 0.00010 0.00179 1.17262 D232 -1.04062 -0.00010 0.00168 0.00008 0.00176 -1.03886 D233 1.14067 -0.00050 0.00160 -0.00038 0.00123 1.14189 D234 -3.07149 0.00002 0.00180 0.00025 0.00205 -3.06944 D235 1.41556 0.00029 -0.00046 -0.00213 -0.00259 1.41297 D236 -0.74065 0.00066 -0.00050 -0.00212 -0.00261 -0.74326 D237 -2.82304 0.00002 -0.00051 -0.00218 -0.00269 -2.82573 D238 -0.99433 0.00067 0.00044 0.00056 0.00100 -0.99333 D239 1.10830 -0.00016 0.00080 0.00068 0.00148 1.10978 D240 -3.08126 0.00017 0.00063 0.00057 0.00120 -3.08006 D241 3.05791 -0.00085 -0.00025 0.00003 -0.00022 3.05770 D242 0.98158 0.00001 -0.00047 0.00010 -0.00037 0.98120 D243 -1.12037 0.00001 -0.00042 0.00005 -0.00037 -1.12074 D244 0.88651 -0.00020 -0.00094 -0.00086 -0.00180 0.88471 D245 -1.28704 0.00032 -0.00121 -0.00102 -0.00223 -1.28927 D246 2.92009 0.00004 -0.00122 -0.00080 -0.00202 2.91807 D247 3.07708 0.00060 -0.00122 -0.00095 -0.00216 3.07492 D248 0.90353 0.00112 -0.00149 -0.00110 -0.00259 0.90094 D249 -1.17253 0.00084 -0.00150 -0.00089 -0.00239 -1.17491 D250 -1.16962 -0.00048 -0.00078 -0.00062 -0.00140 -1.17102 D251 2.94001 0.00004 -0.00105 -0.00078 -0.00183 2.93818 D252 0.86396 -0.00024 -0.00106 -0.00056 -0.00162 0.86233 D253 1.57580 -0.00169 0.00570 0.00418 0.00989 1.58569 D254 -0.60621 -0.00118 0.00564 0.00402 0.00966 -0.59654 D255 -2.63181 -0.00128 0.00562 0.00410 0.00972 -2.62210 D256 1.83685 -0.00053 -0.00011 0.00581 0.00570 1.84255 D257 -0.30625 -0.00045 0.00020 0.00619 0.00639 -0.29986 D258 -2.38633 -0.00103 0.00003 0.00594 0.00597 -2.38036 D259 -2.93919 0.00022 0.00221 -0.00389 -0.00168 -2.94088 D260 -0.83859 -0.00079 0.00219 -0.00393 -0.00175 -0.84034 D261 1.26718 0.00036 0.00217 -0.00381 -0.00164 1.26554 D262 1.04177 0.00023 -0.00183 -0.00075 -0.00258 1.03919 D263 -3.07672 0.00035 -0.00158 -0.00061 -0.00218 -3.07891 D264 -1.00007 0.00041 -0.00157 -0.00075 -0.00233 -1.00239 Item Value Threshold Converged? Maximum Force 0.005445 0.002500 NO RMS Force 0.000921 0.001667 YES Maximum Displacement 0.027555 0.010000 NO RMS Displacement 0.005057 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082107 0.756864 -1.595975 2 6 0 0.726485 -0.561243 -1.488873 3 8 0 -0.875897 0.781720 -0.400038 4 6 0 0.801469 2.008645 -1.702124 5 8 0 1.978064 -0.562955 -2.202909 6 6 0 0.026101 -1.771854 -2.117476 7 6 0 -1.920378 1.701229 -0.315702 8 6 0 2.071789 1.804626 -2.529050 9 8 0 0.025160 3.058972 -2.289014 10 6 0 2.813230 0.555013 -2.068446 11 8 0 -1.280645 -2.020664 -1.621795 12 8 0 -2.941064 1.004362 0.398670 13 6 0 -1.523005 3.014004 0.424904 14 8 0 2.877469 2.980022 -2.468057 15 8 0 3.223542 0.812344 -0.730214 16 6 0 -1.483130 -3.219912 -0.932384 17 6 0 -4.187910 1.689800 0.553726 18 6 0 -2.689556 3.523881 1.268167 19 8 0 -0.379610 2.793713 1.244270 20 6 0 4.027133 -0.190155 -0.087989 21 8 0 -1.211994 -3.146431 0.457692 22 6 0 -2.946596 -3.634746 -1.153327 23 6 0 -4.013781 3.221049 0.580419 24 6 0 -5.220430 1.214327 -0.466137 25 8 0 -2.506514 4.915684 1.478786 26 6 0 3.774829 -0.058581 1.425769 27 6 0 5.513477 0.026307 -0.408577 28 6 0 -2.044620 -2.256053 1.229672 29 6 0 -3.836501 -2.602952 -0.465776 30 8 0 -3.226476 -3.732377 -2.533554 31 8 0 -5.037955 3.849543 1.356976 32 8 0 -5.674664 -0.071244 -0.056844 33 8 0 4.642625 -0.955807 2.144663 34 6 0 2.349418 -0.381879 1.848291 35 6 0 6.405771 -0.877860 0.460261 36 8 0 5.791626 -0.138046 -1.796645 37 6 0 -3.541805 -2.598798 1.035486 38 6 0 -1.650169 -2.434113 2.681641 39 8 0 -5.222385 -2.831079 -0.774560 40 6 0 6.015462 -0.774982 1.938279 41 8 0 1.983534 -1.655894 1.347175 42 8 0 7.782011 -0.606752 0.259858 43 8 0 -4.384300 -1.736112 1.772213 44 8 0 -0.361252 -1.842543 2.909747 45 8 0 6.491477 0.487686 2.386306 46 1 0 -0.743520 0.732375 -2.475159 47 1 0 0.921789 -0.756036 -0.432719 48 1 0 1.096577 2.282485 -0.682831 49 1 0 0.669246 -2.645807 -1.962480 50 1 0 -0.056587 -1.600247 -3.198564 51 1 0 -2.277745 1.966613 -1.324717 52 1 0 1.805548 1.672837 -3.582638 53 1 0 0.649918 3.795208 -2.410808 54 1 0 3.686605 0.342398 -2.688688 55 1 0 -1.298905 3.764132 -0.342989 56 1 0 3.367229 2.917246 -1.629095 57 1 0 -0.802286 -3.997075 -1.300220 58 1 0 -4.550710 1.403137 1.546992 59 1 0 -2.675454 2.980275 2.226239 60 1 0 -0.203447 3.645357 1.677604 61 1 0 3.700283 -1.184005 -0.413508 62 1 0 -3.084648 -4.612911 -0.658997 63 1 0 -4.002197 3.648497 -0.434892 64 1 0 -4.768950 1.186578 -1.467203 65 1 0 -6.068446 1.919455 -0.497203 66 1 0 -3.327275 5.226201 1.898267 67 1 0 3.991226 0.977823 1.722587 68 1 0 5.761405 1.070756 -0.191005 69 1 0 -1.871642 -1.218027 0.925341 70 1 0 -3.609354 -1.617517 -0.880563 71 1 0 -4.192541 -3.643525 -2.604484 72 1 0 -5.809878 4.003340 0.792873 73 1 0 -5.950317 -0.613764 -0.811206 74 1 0 2.313424 -0.359907 2.948293 75 1 0 1.684123 0.410960 1.477781 76 1 0 6.232541 -1.924972 0.169041 77 1 0 5.774945 -1.088973 -1.995690 78 1 0 -3.705977 -3.621619 1.419367 79 1 0 -1.629407 -3.506871 2.919650 80 1 0 -2.403978 -1.940226 3.306047 81 1 0 -5.540706 -3.540744 -0.190200 82 1 0 6.494208 -1.580512 2.510384 83 1 0 1.093349 -1.858822 1.704572 84 1 0 8.038771 0.066959 0.908241 85 1 0 -4.807317 -1.108385 1.150841 86 1 0 -0.056243 -2.127297 3.784197 87 1 0 6.303284 0.545779 3.337022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1016031 0.0471713 0.0409731 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6955.2657057855 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33454184 A.U. after 9 cycles Convg = 0.4968D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005589651 RMS 0.000949031 Step number 92 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 5.11D-02 DXMaxT set to 7.07D-01 Eigenvalues --- ********** 0.00088 0.00173 0.00208 0.00250 Eigenvalues --- 0.00288 0.00348 0.00382 0.00430 0.00439 Eigenvalues --- 0.00511 0.00531 0.00596 0.00666 0.00753 Eigenvalues --- 0.00816 0.00949 0.00984 0.01014 0.01096 Eigenvalues --- 0.01150 0.01225 0.01264 0.01309 0.01331 Eigenvalues --- 0.01361 0.01393 0.01477 0.01513 0.01752 Eigenvalues --- 0.01846 0.02172 0.02397 0.02572 0.02703 Eigenvalues --- 0.02914 0.03004 0.03089 0.03132 0.03321 Eigenvalues --- 0.03439 0.03477 0.03871 0.04255 0.04294 Eigenvalues --- 0.04375 0.04492 0.04515 0.04535 0.04622 Eigenvalues --- 0.04660 0.04706 0.04767 0.04803 0.04846 Eigenvalues --- 0.04912 0.04942 0.04984 0.05062 0.05105 Eigenvalues --- 0.05204 0.05248 0.05280 0.05299 0.05442 Eigenvalues --- 0.05556 0.05641 0.05666 0.05771 0.05818 Eigenvalues --- 0.05846 0.05971 0.05984 0.06067 0.06130 Eigenvalues --- 0.06216 0.06295 0.06371 0.06476 0.06487 Eigenvalues --- 0.06567 0.06665 0.06728 0.06813 0.06923 Eigenvalues --- 0.06965 0.07034 0.07114 0.07146 0.07278 Eigenvalues --- 0.07321 0.07386 0.07582 0.07610 0.07778 Eigenvalues --- 0.08165 0.08394 0.08650 0.08967 0.09080 Eigenvalues --- 0.09328 0.09731 0.10174 0.10432 0.10778 Eigenvalues --- 0.10919 0.11149 0.11253 0.11385 0.11589 Eigenvalues --- 0.11746 0.11903 0.12527 0.13181 0.13510 Eigenvalues --- 0.13800 0.13873 0.14035 0.14606 0.14926 Eigenvalues --- 0.15367 0.15883 0.15979 0.16024 0.16028 Eigenvalues --- 0.16037 0.16097 0.16124 0.16232 0.16348 Eigenvalues --- 0.16429 0.16538 0.16644 0.16733 0.17010 Eigenvalues --- 0.17071 0.17200 0.17560 0.17823 0.18055 Eigenvalues --- 0.18532 0.18682 0.18991 0.19263 0.19525 Eigenvalues --- 0.19719 0.19960 0.20129 0.20225 0.20761 Eigenvalues --- 0.21082 0.21214 0.22027 0.22367 0.22609 Eigenvalues --- 0.23677 0.23941 0.24532 0.25559 0.25666 Eigenvalues --- 0.26106 0.26211 0.26492 0.26711 0.26951 Eigenvalues --- 0.27002 0.27122 0.27151 0.27282 0.27708 Eigenvalues --- 0.27830 0.27865 0.28239 0.28629 0.28919 Eigenvalues --- 0.29180 0.29575 0.31617 0.31753 0.33862 Eigenvalues --- 0.33975 0.34179 0.34209 0.34254 0.34268 Eigenvalues --- 0.34293 0.34319 0.34323 0.34328 0.34374 Eigenvalues --- 0.34395 0.34421 0.34432 0.34444 0.34498 Eigenvalues --- 0.34521 0.34544 0.34565 0.34604 0.34617 Eigenvalues --- 0.34635 0.34679 0.34748 0.34803 0.34868 Eigenvalues --- 0.34913 0.35230 0.36028 0.36762 0.37541 Eigenvalues --- 0.37683 0.38004 0.38085 0.38507 0.38729 Eigenvalues --- 0.39054 0.39181 0.39779 0.39979 0.40785 Eigenvalues --- 0.41032 0.41182 0.41250 0.41465 0.41600 Eigenvalues --- 0.41728 0.42056 0.42102 0.42282 0.42544 Eigenvalues --- 0.43042 0.43488 0.44745 0.46250 0.49151 Eigenvalues --- 0.50011 0.51031 0.51077 0.51108 0.51204 Eigenvalues --- 0.51253 0.51356 0.51389 0.51422 0.51480 Eigenvalues --- 0.51498 0.51736 0.51880 0.53721 0.54790 Eigenvalues --- 0.68374 0.80642 2.38198 4.93138 9.18370 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 3423.897589 Eigenvector: 1 R1 -0.04487 R2 0.03329 R3 -0.01418 R4 -0.01619 R5 0.01617 R6 -0.03260 R7 -0.01227 R8 0.00713 R9 0.02740 R10 0.01155 R11 -0.01711 R12 -0.05179 R13 0.03812 R14 -0.00658 R15 -0.00330 R16 -0.03292 R17 -0.00739 R18 0.01448 R19 0.07276 R20 0.02831 R21 -0.00922 R22 -0.00365 R23 -0.03969 R24 0.01911 R25 -0.08982 R26 -0.03946 R27 -0.03458 R28 0.00870 R29 -0.01225 R30 0.00244 R31 -0.02327 R32 0.08980 R33 -0.00545 R34 0.00920 R35 0.01893 R36 0.01669 R37 -0.01561 R38 -0.03387 R39 -0.00481 R40 0.01061 R41 0.00468 R42 -0.05084 R43 -0.06712 R44 -0.00722 R45 0.06029 R46 -0.03503 R47 -0.00335 R48 0.00551 R49 0.00559 R50 0.01157 R51 -0.00933 R52 -0.00446 R53 0.02310 R54 0.00123 R55 0.01711 R56 -0.00359 R57 -0.00204 R58 -0.01209 R59 0.02068 R60 -0.00675 R61 -0.02389 R62 0.02910 R63 0.01596 R64 -0.03543 R65 -0.04138 R66 0.01125 R67 -0.00420 R68 0.00316 R69 -0.01684 R70 0.01857 R71 0.05100 R72 -0.01059 R73 0.00504 R74 -0.02825 R75 0.14203 R76 0.03441 R77 0.00752 R78 0.05899 R79 -0.01582 R80 0.05827 R81 -0.01228 R82 -0.00615 R83 0.03705 R84 -0.02391 R85 0.01492 R86 0.02082 R87 -0.10226 R88 -0.00339 R89 0.00689 R90 0.01328 A1 -0.12477 A2 0.00615 A3 0.00912 A4 0.09825 A5 -0.00786 A6 0.01644 A7 0.03551 A8 -0.00093 A9 -0.02399 A10 0.03582 A11 0.00399 A12 -0.05059 A13 0.25828 A14 -0.00274 A15 0.01742 A16 -0.01518 A17 0.01881 A18 -0.01961 A19 0.00065 A20 -0.03833 A21 -0.05277 A22 -0.03990 A23 0.08643 A24 0.05029 A25 -0.03639 A26 -0.00372 A27 -0.09003 A28 0.04465 A29 0.01859 A30 0.01446 A31 -0.00493 A32 0.01403 A33 -0.01256 A34 -0.00031 A35 0.02018 A36 0.01860 A37 -0.00877 A38 -0.01674 A39 0.00585 A40 0.02952 A41 -0.16027 A42 0.01591 A43 0.14204 A44 -0.01899 A45 -0.01399 A46 0.19128 A47 0.02049 A48 -0.00726 A49 0.01676 A50 -0.00578 A51 -0.04025 A52 0.03241 A53 0.00564 A54 0.02435 A55 -0.24977 A56 -0.01528 A57 -0.01855 A58 0.03874 A59 -0.01538 A60 0.01971 A61 -0.00869 A62 -0.01851 A63 0.12027 A64 -0.04491 A65 -0.11745 A66 0.04739 A67 0.01660 A68 0.01254 A69 0.00236 A70 -0.01131 A71 -0.00326 A72 -0.00715 A73 0.00664 A74 0.00341 A75 0.07378 A76 -0.07068 A77 -0.00341 A78 0.02824 A79 -0.04871 A80 0.02232 A81 -0.00464 A82 -0.00794 A83 0.00692 A84 0.00164 A85 -0.00929 A86 0.00011 A87 0.00858 A88 0.01731 A89 0.01387 A90 -0.01792 A91 -0.02575 A92 0.00766 A93 0.00466 A94 0.12270 A95 -0.00625 A96 -0.05339 A97 -0.05406 A98 -0.01311 A99 0.00204 A100 -0.01710 A101 -0.01144 A102 -0.10786 A103 0.03835 A104 0.06814 A105 -0.01160 A106 0.02632 A107 -0.00245 A108 -0.04878 A109 0.01186 A110 0.04072 A111 -0.00991 A112 0.00950 A113 -0.02171 A114 0.07590 A115 -0.02195 A116 -0.06342 A117 0.02030 A118 0.01109 A119 0.04184 A120 0.01477 A121 -0.01147 A122 -0.06369 A123 -0.01414 A124 0.03251 A125 0.00562 A126 -0.01211 A127 -0.14031 A128 -0.01563 A129 -0.05048 A130 0.05298 A131 -0.00429 A132 0.01037 A133 0.00116 A134 -0.00699 A135 0.02650 A136 -0.08563 A137 0.00427 A138 0.07235 A139 -0.05618 A140 0.03903 A141 0.01708 A142 0.01634 A143 0.03858 A144 -0.00352 A145 -0.06425 A146 0.00309 A147 0.01095 A148 0.11149 A149 -0.00615 A150 -0.01679 A151 -0.02589 A152 -0.06725 A153 0.00481 A154 -0.06781 A155 -0.03584 A156 0.01413 A157 0.01503 A158 0.04244 A159 -0.01091 A160 -0.02779 A161 0.00715 A162 0.22308 A163 -0.02821 A164 -0.04851 A165 -0.04388 D1 -0.06405 D2 -0.13592 D3 -0.05294 D4 -0.02259 D5 -0.09445 D6 -0.01147 D7 0.00976 D8 -0.06210 D9 0.02088 D10 0.04151 D11 0.05784 D12 -0.01867 D13 -0.00682 D14 0.02807 D15 0.02983 D16 -0.09427 D17 -0.05938 D18 -0.05762 D19 -0.03447 D20 0.00041 D21 0.00217 D22 0.01295 D23 0.05516 D24 0.01678 D25 0.09494 D26 0.09612 D27 0.07656 D28 0.02851 D29 0.02969 D30 0.01014 D31 0.02595 D32 0.02713 D33 0.00758 D34 -0.08190 D35 -0.09803 D36 -0.03537 D37 0.04477 D38 0.03004 D39 0.03886 D40 0.01052 D41 -0.00421 D42 0.00462 D43 0.01038 D44 -0.00435 D45 0.00448 D46 -0.01604 D47 0.00389 D48 -0.00823 D49 0.01250 D50 0.11002 D51 0.01005 D52 0.17260 D53 0.12054 D54 0.12249 D55 -0.00382 D56 -0.01041 D57 -0.03396 D58 0.08872 D59 0.04434 D60 0.05722 D61 0.01335 D62 -0.03103 D63 -0.01815 D64 0.02515 D65 -0.01923 D66 -0.00635 D67 -0.01616 D68 0.07308 D69 0.01081 D70 -0.01254 D71 0.07671 D72 0.01443 D73 -0.02794 D74 0.06130 D75 -0.00097 D76 0.00648 D77 0.00982 D78 0.02079 D79 -0.02046 D80 0.01818 D81 0.07236 D82 0.07377 D83 0.03077 D84 0.03138 D85 -0.00127 D86 -0.07594 D87 -0.02237 D88 0.00533 D89 -0.00005 D90 -0.00293 D91 0.01620 D92 0.01082 D93 0.00794 D94 0.01331 D95 0.00793 D96 0.00505 D97 0.00814 D98 -0.01683 D99 0.00147 D100 0.10279 D101 0.06384 D102 0.08435 D103 -0.05136 D104 -0.00564 D105 0.00120 D106 0.03070 D107 0.01840 D108 0.03377 D109 -0.00992 D110 -0.02222 D111 -0.00685 D112 0.00014 D113 -0.01216 D114 0.00320 D115 0.01705 D116 0.03009 D117 0.02693 D118 -0.03333 D119 -0.02030 D120 -0.02346 D121 -0.01834 D122 -0.00531 D123 -0.00846 D124 -0.00924 D125 -0.01593 D126 0.01762 D127 -0.03012 D128 -0.03682 D129 -0.00326 D130 -0.02866 D131 -0.03536 D132 -0.00180 D133 -0.01719 D134 -0.00559 D135 -0.01047 D136 -0.00776 D137 0.00384 D138 -0.00104 D139 -0.00636 D140 0.00524 D141 0.00036 D142 0.00670 D143 -0.00852 D144 -0.00180 D145 0.02035 D146 0.01388 D147 0.02264 D148 -0.00411 D149 -0.01059 D150 -0.00183 D151 0.00965 D152 0.00317 D153 0.01194 D154 0.03365 D155 0.04823 D156 0.03983 D157 -0.03106 D158 -0.01648 D159 -0.02488 D160 -0.00327 D161 0.01130 D162 0.00290 D163 -0.00784 D164 -0.05049 D165 -0.00458 D166 -0.00450 D167 0.03646 D168 -0.00411 D169 -0.00200 D170 0.03896 D171 -0.00161 D172 -0.00677 D173 0.03419 D174 -0.00638 D175 0.01061 D176 -0.00087 D177 -0.00110 D178 0.00822 D179 -0.00476 D180 -0.00170 D181 -0.06585 D182 -0.02630 D183 -0.06721 D184 0.03220 D185 -0.06346 D186 -0.00073 D187 -0.03564 D188 -0.02052 D189 -0.00267 D190 -0.00118 D191 0.01394 D192 0.03179 D193 -0.03740 D194 -0.02228 D195 -0.00443 D196 0.02207 D197 -0.02867 D198 -0.02845 D199 0.05721 D200 0.00647 D201 0.00669 D202 0.02895 D203 -0.02178 D204 -0.02156 D205 0.01027 D206 0.00094 D207 0.01538 D208 0.01849 D209 0.06214 D210 0.02878 D211 -0.02218 D212 0.02147 D213 -0.01189 D214 -0.00939 D215 0.03427 D216 0.00091 D217 0.04536 D218 0.01176 D219 0.01916 D220 0.02909 D221 -0.00452 D222 0.00288 D223 0.02142 D224 -0.01218 D225 -0.00478 D226 0.00778 D227 0.02512 D228 0.00172 D229 0.01309 D230 0.03042 D231 0.00702 D232 0.00537 D233 0.02271 D234 -0.00069 D235 -0.01250 D236 -0.03163 D237 -0.00014 D238 -0.03098 D239 0.00849 D240 -0.00786 D241 0.03829 D242 -0.00146 D243 -0.00053 D244 0.00846 D245 -0.01630 D246 -0.00189 D247 -0.02931 D248 -0.05407 D249 -0.03966 D250 0.02222 D251 -0.00254 D252 0.01187 D253 0.07941 D254 0.05457 D255 0.05977 D256 0.02696 D257 0.02418 D258 0.05136 D259 -0.01130 D260 0.03640 D261 -0.01801 D262 -0.01025 D263 -0.01606 D264 -0.01940 DIIS coeff's: 3.19240 -2.32846 -0.47777 -1.01136 1.71539 DIIS coeff's: 0.55777 -0.58865 -0.42822 0.16245 1.09276 DIIS coeff's: -0.55440 -1.02941 0.90746 -0.58864 0.25923 DIIS coeff's: 0.00525 0.12401 -0.00936 -0.02629 0.00870 DIIS coeff's: 0.01141 -0.00519 -0.00494 0.01587 Cosine: 0.582 > 0.000 Length: 2.835 GDIIS step was calculated using 24 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00714150 RMS(Int)= 0.00001261 Iteration 2 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92920 0.00095 -0.00022 -0.00001 -0.00022 2.92897 R2 2.71292 -0.00068 -0.00019 0.00002 -0.00017 2.71275 R3 2.90240 0.00027 0.00036 -0.00004 0.00032 2.90272 R4 2.07959 0.00033 0.00000 -0.00000 -0.00000 2.07958 R5 2.72298 -0.00044 -0.00007 0.00001 -0.00005 2.72292 R6 2.89767 0.00060 0.00001 -0.00001 0.00000 2.89767 R7 2.06279 0.00025 0.00007 0.00000 0.00007 2.06286 R8 2.63449 -0.00009 -0.00017 0.00000 -0.00016 2.63433 R9 2.89019 -0.00056 0.00005 0.00005 0.00009 2.89029 R10 2.70586 -0.00017 0.00082 -0.00012 0.00069 2.70656 R11 2.07098 0.00036 -0.00012 -0.00010 -0.00022 2.07076 R12 2.64928 0.00100 -0.00030 -0.00005 -0.00035 2.64893 R13 2.68261 -0.00100 -0.00022 0.00007 -0.00015 2.68246 R14 2.07134 0.00015 0.00007 -0.00001 0.00005 2.07140 R15 2.07443 0.00007 0.00004 -0.00001 0.00003 2.07446 R16 2.69758 0.00081 0.00060 -0.00013 0.00048 2.69806 R17 2.94566 0.00015 0.00036 0.00002 0.00038 2.94604 R18 2.08406 -0.00032 -0.00014 -0.00002 -0.00015 2.08391 R19 2.88047 -0.00153 0.00046 0.00000 0.00046 2.88092 R20 2.69536 -0.00069 -0.00062 -0.00006 -0.00068 2.69468 R21 2.06862 0.00018 0.00018 -0.00001 0.00017 2.06879 R22 1.83916 0.00006 -0.00070 0.00001 -0.00068 1.83848 R23 2.68942 0.00107 0.00085 -0.00002 0.00083 2.69025 R24 2.06378 -0.00043 -0.00014 0.00001 -0.00013 2.06364 R25 2.64189 0.00176 0.00040 -0.00012 0.00028 2.64217 R26 2.70468 0.00086 -0.00049 0.00012 -0.00037 2.70431 R27 2.88572 0.00073 -0.00038 0.00008 -0.00030 2.88543 R28 2.69061 -0.00015 -0.00003 0.00000 -0.00003 2.69058 R29 2.07231 0.00024 -0.00006 0.00006 -0.00000 2.07231 R30 1.83961 -0.00001 0.00014 -0.00008 0.00006 1.83967 R31 2.71438 0.00055 0.00016 -0.00006 0.00009 2.71448 R32 2.67997 -0.00200 -0.00025 0.00009 -0.00016 2.67981 R33 2.90467 0.00006 -0.00034 -0.00006 -0.00040 2.90427 R34 2.07253 -0.00019 -0.00004 -0.00001 -0.00006 2.07248 R35 2.91273 -0.00037 0.00026 -0.00013 0.00012 2.91285 R36 2.88596 -0.00032 -0.00003 0.00010 0.00007 2.88603 R37 2.07042 0.00035 0.00004 0.00002 0.00005 2.07047 R38 2.87728 0.00076 0.00002 -0.00002 -0.00001 2.87727 R39 2.68247 0.00010 0.00003 -0.00001 0.00001 2.68248 R40 2.08180 -0.00021 0.00003 0.00002 0.00005 2.08185 R41 1.83616 -0.00008 0.00011 -0.00002 0.00008 1.83624 R42 2.91069 0.00118 0.00002 0.00003 0.00005 2.91074 R43 2.90235 0.00143 0.00012 0.00005 0.00017 2.90252 R44 2.07055 0.00015 -0.00002 -0.00002 -0.00005 2.07050 R45 2.72671 -0.00140 -0.00031 0.00005 -0.00025 2.72645 R46 2.88408 0.00079 -0.00005 -0.00003 -0.00008 2.88400 R47 2.66772 0.00008 0.00005 0.00003 0.00008 2.66781 R48 2.08747 -0.00012 0.00005 -0.00001 0.00004 2.08750 R49 2.70368 -0.00013 -0.00010 0.00007 -0.00002 2.70366 R50 2.08188 -0.00025 -0.00003 -0.00002 -0.00004 2.08184 R51 2.69015 0.00024 0.00046 0.00003 0.00049 2.69064 R52 2.07589 0.00009 -0.00002 -0.00000 -0.00002 2.07587 R53 2.08496 -0.00051 -0.00019 0.00000 -0.00019 2.08477 R54 1.83803 -0.00001 0.00006 -0.00000 0.00006 1.83809 R55 2.72205 -0.00031 0.00004 -0.00001 0.00003 2.72209 R56 2.87514 0.00023 0.00036 -0.00005 0.00031 2.87546 R57 2.07789 0.00003 -0.00007 -0.00001 -0.00008 2.07781 R58 2.90833 0.00027 0.00007 0.00004 0.00011 2.90844 R59 2.69318 -0.00046 -0.00026 0.00010 -0.00016 2.69302 R60 2.06982 0.00013 0.00008 -0.00006 0.00001 2.06983 R61 2.92557 0.00051 0.00019 -0.00008 0.00011 2.92567 R62 2.86311 -0.00061 0.00024 -0.00007 0.00017 2.86329 R63 2.07012 -0.00033 -0.00001 -0.00005 -0.00006 2.07006 R64 2.89113 0.00082 -0.00020 -0.00001 -0.00020 2.89092 R65 2.71757 0.00093 0.00017 0.00013 0.00030 2.71788 R66 2.06554 -0.00021 0.00003 0.00003 0.00006 2.06559 R67 1.83820 0.00009 0.00005 -0.00002 0.00003 1.83823 R68 1.82995 -0.00006 -0.00002 -0.00001 -0.00004 1.82991 R69 1.83155 0.00045 0.00019 0.00005 0.00024 1.83179 R70 2.64560 -0.00045 -0.00042 0.00010 -0.00033 2.64527 R71 2.67788 -0.00108 -0.00014 -0.00002 -0.00016 2.67772 R72 2.08023 0.00023 0.00006 0.00000 0.00006 2.08029 R73 2.07740 -0.00011 -0.00005 0.00002 -0.00004 2.07736 R74 2.89533 0.00060 0.00006 -0.00005 0.00001 2.89534 R75 2.67762 -0.00302 -0.00011 -0.00002 -0.00013 2.67749 R76 2.07978 -0.00074 -0.00009 0.00002 -0.00008 2.07971 R77 1.83621 -0.00015 -0.00002 0.00002 -0.00001 1.83620 R78 2.67033 -0.00125 0.00030 -0.00004 0.00025 2.67058 R79 2.08768 0.00034 0.00007 0.00006 0.00013 2.08781 R80 2.71444 -0.00115 -0.00041 0.00002 -0.00039 2.71405 R81 2.07688 0.00026 0.00009 0.00002 0.00011 2.07699 R82 2.07184 0.00012 -0.00003 0.00002 -0.00001 2.07183 R83 1.83841 -0.00075 0.00009 -0.00004 0.00005 1.83846 R84 2.68690 0.00061 0.00068 -0.00014 0.00054 2.68744 R85 2.07473 -0.00033 -0.00013 0.00002 -0.00011 2.07462 R86 1.85284 -0.00039 -0.00003 -0.00005 -0.00008 1.85276 R87 1.83237 0.00216 0.00011 -0.00000 0.00011 1.83247 R88 1.85067 0.00007 -0.00008 -0.00001 -0.00009 1.85058 R89 1.83097 -0.00014 0.00003 -0.00001 0.00001 1.83098 R90 1.83474 -0.00028 -0.00001 -0.00001 -0.00002 1.83472 A1 1.81893 0.00266 0.00013 -0.00003 0.00008 1.81902 A2 1.97985 -0.00017 0.00021 -0.00009 0.00015 1.97999 A3 1.92816 -0.00021 -0.00032 0.00012 -0.00020 1.92796 A4 1.94073 -0.00204 -0.00052 0.00017 -0.00035 1.94038 A5 1.91091 0.00012 0.00022 -0.00002 0.00020 1.91112 A6 1.88461 -0.00030 0.00027 -0.00014 0.00011 1.88472 A7 2.00410 -0.00071 -0.00086 -0.00015 -0.00099 2.00311 A8 1.98752 -0.00026 -0.00014 0.00017 0.00001 1.98753 A9 1.88802 0.00063 0.00033 -0.00002 0.00031 1.88833 A10 1.76466 -0.00052 0.00050 -0.00004 0.00046 1.76512 A11 1.90058 -0.00020 0.00029 0.00008 0.00035 1.90093 A12 1.91503 0.00106 -0.00010 -0.00003 -0.00013 1.91490 A13 2.06698 -0.00558 0.00039 0.00021 0.00059 2.06757 A14 1.98939 0.00009 -0.00030 -0.00008 -0.00037 1.98901 A15 1.89049 -0.00035 -0.00035 -0.00004 -0.00039 1.89009 A16 1.86950 0.00028 -0.00020 0.00018 -0.00003 1.86948 A17 1.90345 -0.00040 0.00128 0.00014 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0.00036 -0.00050 0.00113 0.00063 -0.82515 D126 -2.89271 -0.00034 -0.00074 0.00130 0.00056 -2.89214 D127 -2.74773 0.00069 -0.00043 0.00155 0.00112 -2.74661 D128 1.40790 0.00079 -0.00047 0.00126 0.00080 1.40870 D129 -0.65902 0.00009 -0.00071 0.00144 0.00073 -0.65829 D130 -0.70132 0.00063 -0.00094 0.00138 0.00044 -0.70087 D131 -2.82887 0.00072 -0.00097 0.00110 0.00013 -2.82875 D132 1.38739 0.00003 -0.00122 0.00128 0.00006 1.38745 D133 1.15488 0.00037 0.00133 -0.00013 0.00120 1.15608 D134 -3.03758 0.00010 0.00135 -0.00024 0.00111 -3.03647 D135 -0.96692 0.00021 0.00169 -0.00020 0.00149 -0.96543 D136 -3.02508 0.00019 0.00129 -0.00009 0.00121 -3.02388 D137 -0.93436 -0.00008 0.00131 -0.00019 0.00112 -0.93324 D138 1.13630 0.00003 0.00165 -0.00016 0.00149 1.13780 D139 -0.89620 0.00014 0.00126 -0.00015 0.00112 -0.89508 D140 1.19453 -0.00012 0.00128 -0.00025 0.00103 1.19555 D141 -3.01800 -0.00001 0.00162 -0.00022 0.00140 -3.01659 D142 2.99649 -0.00015 -0.00197 -0.00015 -0.00211 2.99437 D143 0.87017 0.00016 -0.00158 -0.00023 -0.00181 0.86835 D144 -1.22976 0.00003 -0.00175 -0.00016 -0.00191 -1.23167 D145 -3.05118 -0.00043 0.00079 0.00002 0.00080 -3.05038 D146 1.13463 -0.00031 0.00097 -0.00010 0.00086 1.13549 D147 -0.96549 -0.00051 0.00074 -0.00003 0.00071 -0.96478 D148 -0.95313 0.00013 0.00143 0.00014 0.00156 -0.95157 D149 -3.05051 0.00025 0.00161 0.00002 0.00162 -3.04889 D150 1.13256 0.00005 0.00138 0.00009 0.00148 1.13403 D151 1.17265 -0.00020 0.00116 0.00010 0.00126 1.17391 D152 -0.92472 -0.00007 0.00134 -0.00002 0.00132 -0.92341 D153 -3.02484 -0.00028 0.00112 0.00005 0.00117 -3.02368 D154 2.96800 -0.00075 -0.00119 -0.00017 -0.00136 2.96664 D155 -1.12123 -0.00108 -0.00191 -0.00001 -0.00192 -1.12316 D156 0.89151 -0.00087 -0.00103 -0.00032 -0.00136 0.89015 D157 0.90930 0.00068 -0.00088 -0.00029 -0.00116 0.90814 D158 3.10325 0.00034 -0.00160 -0.00013 -0.00172 3.10153 D159 -1.16719 0.00055 -0.00073 -0.00043 -0.00116 -1.16835 D160 -1.19513 0.00006 -0.00102 -0.00024 -0.00126 -1.19639 D161 0.99882 -0.00027 -0.00174 -0.00008 -0.00182 0.99700 D162 3.01157 -0.00006 -0.00087 -0.00039 -0.00126 3.01030 D163 0.96384 0.00018 0.00233 0.00003 0.00236 0.96619 D164 3.05983 0.00131 0.00272 0.00005 0.00277 3.06260 D165 -1.14511 0.00016 0.00240 0.00014 0.00253 -1.14258 D166 -1.07464 0.00018 0.00288 -0.00004 0.00284 -1.07181 D167 3.01270 -0.00074 0.00340 0.00005 0.00344 3.01614 D168 1.00409 0.00013 0.00364 0.00024 0.00388 1.00797 D169 3.08678 0.00010 0.00269 0.00006 0.00275 3.08953 D170 0.89094 -0.00081 0.00320 0.00015 0.00335 0.89429 D171 -1.11768 0.00006 0.00345 0.00034 0.00379 -1.11389 D172 0.94862 0.00019 0.00298 0.00002 0.00299 0.95161 D173 -1.24721 -0.00072 0.00349 0.00010 0.00359 -1.24362 D174 3.02735 0.00015 0.00373 0.00030 0.00403 3.03139 D175 -2.76170 -0.00022 -0.00689 -0.00034 -0.00723 -2.76894 D176 -0.66456 -0.00008 -0.00600 -0.00041 -0.00640 -0.67096 D177 1.45694 -0.00002 -0.00661 -0.00034 -0.00695 1.44998 D178 -1.50185 -0.00018 -0.00526 -0.00081 -0.00607 -1.50791 D179 2.73299 0.00008 -0.00515 -0.00083 -0.00598 2.72701 D180 0.66741 0.00001 -0.00551 -0.00085 -0.00636 0.66105 D181 -2.63481 0.00141 -0.00697 0.00442 -0.00255 -2.63736 D182 -0.52846 0.00062 -0.00647 0.00471 -0.00176 -0.53021 D183 1.56001 0.00143 -0.00657 0.00441 -0.00215 1.55786 D184 1.02090 -0.00074 -0.00118 0.00000 -0.00117 1.01973 D185 -3.09188 0.00148 -0.00131 0.00005 -0.00125 -3.09314 D186 -1.05165 0.00005 -0.00127 0.00003 -0.00124 -1.05289 D187 0.92356 0.00081 -0.00065 0.00024 -0.00041 0.92315 D188 3.03830 0.00046 -0.00086 0.00031 -0.00055 3.03775 D189 -1.21508 0.00005 -0.00074 0.00029 -0.00045 -1.21553 D190 -1.20027 0.00004 -0.00103 0.00014 -0.00089 -1.20116 D191 0.91446 -0.00031 -0.00124 0.00022 -0.00102 0.91344 D192 2.94427 -0.00072 -0.00111 0.00019 -0.00092 2.94335 D193 3.02596 0.00085 -0.00067 0.00018 -0.00049 3.02547 D194 -1.14249 0.00050 -0.00088 0.00025 -0.00062 -1.14311 D195 0.88732 0.00010 -0.00075 0.00023 -0.00052 0.88680 D196 -0.86166 -0.00048 -0.00037 0.00020 -0.00018 -0.86184 D197 -3.05195 0.00060 -0.00062 0.00023 -0.00040 -3.05235 D198 1.16886 0.00060 -0.00022 0.00023 0.00001 1.16887 D199 -3.05980 -0.00123 0.00006 0.00012 0.00018 -3.05961 D200 1.03310 -0.00014 -0.00019 0.00015 -0.00004 1.03306 D201 -1.02928 -0.00015 0.00021 0.00016 0.00037 -1.02890 D202 1.21177 -0.00062 -0.00069 0.00045 -0.00024 1.21152 D203 -0.97853 0.00046 -0.00094 0.00048 -0.00046 -0.97899 D204 -3.04090 0.00046 -0.00054 0.00049 -0.00005 -3.04095 D205 -1.30916 -0.00020 -0.00136 0.00090 -0.00046 -1.30963 D206 0.87979 -0.00001 -0.00204 0.00101 -0.00102 0.87877 D207 2.92803 -0.00034 -0.00167 0.00089 -0.00077 2.92726 D208 -0.93862 -0.00040 0.00077 0.00020 0.00095 -0.93767 D209 -3.13374 -0.00133 0.00095 0.00011 0.00105 -3.13269 D210 1.09519 -0.00062 0.00105 0.00012 0.00117 1.09636 D211 -2.99896 0.00047 0.00046 0.00016 0.00062 -2.99834 D212 1.08911 -0.00046 0.00064 0.00008 0.00072 1.08983 D213 -0.96514 0.00025 0.00074 0.00009 0.00083 -0.96431 D214 1.18120 0.00020 0.00084 0.00016 0.00099 1.18219 D215 -1.01392 -0.00073 0.00102 0.00007 0.00109 -1.01283 D216 -3.06817 -0.00002 0.00112 0.00008 0.00120 -3.06697 D217 1.25881 -0.00103 -0.00121 0.00048 -0.00074 1.25808 D218 -0.85681 -0.00028 -0.00105 0.00051 -0.00054 -0.85736 D219 -2.93001 -0.00047 -0.00108 0.00054 -0.00054 -2.93055 D220 -2.92265 -0.00063 -0.00083 0.00053 -0.00030 -2.92296 D221 1.24490 0.00012 -0.00067 0.00055 -0.00011 1.24479 D222 -0.82829 -0.00007 -0.00070 0.00059 -0.00011 -0.82840 D223 -0.82526 -0.00043 -0.00113 0.00043 -0.00071 -0.82597 D224 -2.94089 0.00031 -0.00096 0.00045 -0.00051 -2.94141 D225 1.26910 0.00012 -0.00099 0.00049 -0.00051 1.26859 D226 1.03166 -0.00015 -0.00373 -0.00018 -0.00391 1.02775 D227 -3.07077 -0.00059 -0.00420 -0.00055 -0.00474 -3.07552 D228 -0.99892 -0.00004 -0.00407 -0.00022 -0.00429 -1.00321 D229 -3.07998 -0.00026 -0.00452 -0.00036 -0.00488 -3.08487 D230 -0.89923 -0.00070 -0.00498 -0.00074 -0.00572 -0.90495 D231 1.17262 -0.00015 -0.00485 -0.00041 -0.00526 1.16736 D232 -1.03886 -0.00009 -0.00453 -0.00047 -0.00500 -1.04386 D233 1.14189 -0.00053 -0.00499 -0.00085 -0.00584 1.13606 D234 -3.06944 0.00002 -0.00486 -0.00052 -0.00538 -3.07482 D235 1.41297 0.00032 -0.00076 -0.00017 -0.00093 1.41205 D236 -0.74326 0.00066 -0.00090 -0.00012 -0.00102 -0.74428 D237 -2.82573 0.00003 -0.00093 -0.00017 -0.00110 -2.82683 D238 -0.99333 0.00069 0.00006 -0.00014 -0.00009 -0.99342 D239 1.10978 -0.00015 -0.00040 -0.00011 -0.00052 1.10926 D240 -3.08006 0.00018 -0.00023 -0.00010 -0.00034 -3.08040 D241 3.05770 -0.00089 0.00120 -0.00073 0.00047 3.05816 D242 0.98120 -0.00003 0.00165 -0.00084 0.00081 0.98201 D243 -1.12074 0.00002 0.00147 -0.00082 0.00066 -1.12009 D244 0.88471 -0.00020 0.00103 0.00006 0.00109 0.88580 D245 -1.28927 0.00033 0.00144 0.00000 0.00145 -1.28782 D246 2.91807 0.00005 0.00169 -0.00006 0.00164 2.91971 D247 3.07492 0.00061 0.00172 0.00003 0.00175 3.07667 D248 0.90094 0.00115 0.00213 -0.00003 0.00210 0.90304 D249 -1.17491 0.00086 0.00238 -0.00008 0.00230 -1.17261 D250 -1.17102 -0.00050 0.00102 0.00001 0.00103 -1.16999 D251 2.93818 0.00004 0.00143 -0.00005 0.00138 2.93956 D252 0.86233 -0.00025 0.00168 -0.00011 0.00158 0.86391 D253 1.58569 -0.00174 -0.00832 0.00090 -0.00741 1.57828 D254 -0.59654 -0.00121 -0.00874 0.00091 -0.00784 -0.60438 D255 -2.62210 -0.00131 -0.00846 0.00092 -0.00753 -2.62963 D256 1.84255 -0.00057 0.00477 0.00381 0.00859 1.85115 D257 -0.29986 -0.00045 0.00448 0.00391 0.00837 -0.29148 D258 -2.38036 -0.00107 0.00452 0.00375 0.00827 -2.37209 D259 -2.94088 0.00024 -0.00635 -0.00109 -0.00744 -2.94832 D260 -0.84034 -0.00081 -0.00658 -0.00111 -0.00769 -0.84803 D261 1.26554 0.00038 -0.00632 -0.00109 -0.00742 1.25812 D262 1.03919 0.00023 0.00300 0.00000 0.00300 1.04219 D263 -3.07891 0.00037 0.00262 0.00006 0.00268 -3.07622 D264 -1.00239 0.00042 0.00242 0.00009 0.00251 -0.99988 Item Value Threshold Converged? Maximum Force 0.005590 0.002500 NO RMS Force 0.000949 0.001667 YES Maximum Displacement 0.031115 0.010000 NO RMS Displacement 0.007140 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080220 0.761525 -1.595825 2 6 0 0.729344 -0.555797 -1.488125 3 8 0 -0.877309 0.784222 -0.402148 4 6 0 0.802289 2.014627 -1.697632 5 8 0 1.980390 -0.555723 -2.203036 6 6 0 0.029711 -1.767349 -2.115752 7 6 0 -1.924935 1.700227 -0.320136 8 6 0 2.073540 1.813629 -2.523956 9 8 0 0.024346 3.066202 -2.281008 10 6 0 2.814799 0.562359 -2.066773 11 8 0 -1.275533 -2.018100 -1.617325 12 8 0 -2.945688 0.998298 0.389672 13 6 0 -1.533710 3.013241 0.423740 14 8 0 2.880403 2.987575 -2.459167 15 8 0 3.225515 0.816810 -0.727647 16 6 0 -1.475227 -3.218469 -0.928750 17 6 0 -4.194190 1.679575 0.547908 18 6 0 -2.701742 3.515635 1.269158 19 8 0 -0.388272 2.796936 1.241283 20 6 0 4.028617 -0.187373 -0.087333 21 8 0 -1.206682 -3.143479 0.461663 22 6 0 -2.936928 -3.638006 -1.151018 23 6 0 -4.024698 3.211314 0.579636 24 6 0 -5.226683 1.205687 -0.472773 25 8 0 -2.523206 4.907068 1.486050 26 6 0 3.778294 -0.055259 1.426734 27 6 0 5.515052 0.025401 -0.410387 28 6 0 -2.041750 -2.252205 1.229712 29 6 0 -3.832066 -2.608889 -0.466346 30 8 0 -3.214333 -3.738164 -2.531608 31 8 0 -5.051514 3.834002 1.357355 32 8 0 -5.679735 -0.082298 -0.068901 33 8 0 4.645825 -0.952808 2.145579 34 6 0 2.352897 -0.377397 1.850782 35 6 0 6.406290 -0.879940 0.458415 36 8 0 5.790976 -0.141891 -1.798460 37 6 0 -3.538239 -2.597904 1.034943 38 6 0 -1.648442 -2.424529 2.682778 39 8 0 -5.216601 -2.846775 -0.774568 40 6 0 6.018442 -0.774311 1.936893 41 8 0 1.985427 -1.650895 1.349759 42 8 0 7.783061 -0.613340 0.256084 43 8 0 -4.381721 -1.732467 1.767558 44 8 0 -0.360647 -1.830447 2.909394 45 8 0 6.496787 0.488830 2.381995 46 1 0 -0.738978 0.737323 -2.477007 47 1 0 0.925330 -0.750025 -0.431955 48 1 0 1.095743 2.286112 -0.677357 49 1 0 0.674632 -2.640371 -1.962692 50 1 0 -0.055386 -1.595493 -3.196629 51 1 0 -2.279978 1.965907 -1.329805 52 1 0 1.808158 1.684930 -3.578233 53 1 0 0.647288 3.802490 -2.408760 54 1 0 3.688156 0.351734 -2.687596 55 1 0 -1.314032 3.766337 -0.342523 56 1 0 3.368355 2.921982 -1.619330 57 1 0 -0.791457 -3.993402 -1.295770 58 1 0 -4.555693 1.388546 1.540406 59 1 0 -2.686075 2.967998 2.224938 60 1 0 -0.219899 3.646843 1.681173 61 1 0 3.699333 -1.180486 -0.412563 62 1 0 -3.072442 -4.615999 -0.655604 63 1 0 -4.013714 3.641863 -0.434347 64 1 0 -4.776148 1.182254 -1.474362 65 1 0 -6.075688 1.909625 -0.500064 66 1 0 -3.345842 5.213249 1.905118 67 1 0 3.996074 0.980978 1.722966 68 1 0 5.765659 1.069550 -0.194411 69 1 0 -1.870376 -1.214867 0.922259 70 1 0 -3.611052 -1.623467 -0.884540 71 1 0 -4.181192 -3.659086 -2.603488 72 1 0 -5.821434 3.992233 0.791776 73 1 0 -5.956834 -0.620022 -0.826326 74 1 0 2.318443 -0.355714 2.950873 75 1 0 1.687749 0.416024 1.481312 76 1 0 6.230106 -1.926907 0.168604 77 1 0 5.772389 -1.093192 -1.995526 78 1 0 -3.701570 -3.619361 1.422996 79 1 0 -1.626372 -3.496462 2.924619 80 1 0 -2.403568 -1.929516 3.304684 81 1 0 -5.530208 -3.557106 -0.188427 82 1 0 6.497333 -1.579329 2.509487 83 1 0 1.095307 -1.853328 1.707482 84 1 0 8.040485 0.065455 0.898963 85 1 0 -4.811014 -1.112457 1.142822 86 1 0 -0.058635 -2.105872 3.787872 87 1 0 6.312492 0.547829 3.333409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1017226 0.0471436 0.0409548 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6955.3152943030 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33454339 A.U. after 10 cycles Convg = 0.1547D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006025644 RMS 0.000969816 Step number 93 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.90D-01 RLast= 5.03D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00061 0.00165 0.00211 0.00250 0.00286 Eigenvalues --- 0.00339 0.00382 0.00414 0.00442 0.00517 Eigenvalues --- 0.00534 0.00593 0.00658 0.00685 0.00776 Eigenvalues --- 0.00897 0.00975 0.01011 0.01045 0.01133 Eigenvalues --- 0.01169 0.01226 0.01290 0.01318 0.01335 Eigenvalues --- 0.01396 0.01482 0.01508 0.01760 0.01804 Eigenvalues --- 0.02168 0.02392 0.02582 0.02710 0.02918 Eigenvalues --- 0.03007 0.03089 0.03138 0.03323 0.03413 Eigenvalues --- 0.03464 0.03865 0.04253 0.04300 0.04374 Eigenvalues --- 0.04482 0.04516 0.04538 0.04621 0.04660 Eigenvalues --- 0.04693 0.04784 0.04796 0.04847 0.04906 Eigenvalues --- 0.04941 0.04985 0.05047 0.05120 0.05199 Eigenvalues --- 0.05237 0.05274 0.05294 0.05457 0.05562 Eigenvalues --- 0.05640 0.05669 0.05766 0.05819 0.05842 Eigenvalues --- 0.05971 0.05987 0.06066 0.06105 0.06217 Eigenvalues --- 0.06292 0.06363 0.06477 0.06489 0.06561 Eigenvalues --- 0.06661 0.06750 0.06817 0.06922 0.06966 Eigenvalues --- 0.07034 0.07116 0.07155 0.07288 0.07289 Eigenvalues --- 0.07373 0.07588 0.07610 0.07793 0.08167 Eigenvalues --- 0.08363 0.08640 0.08973 0.09077 0.09282 Eigenvalues --- 0.09756 0.10164 0.10454 0.10844 0.10888 Eigenvalues --- 0.11149 0.11268 0.11367 0.11656 0.11875 Eigenvalues --- 0.12160 0.12567 0.13174 0.13522 0.13786 Eigenvalues --- 0.13866 0.14016 0.14674 0.14935 0.15363 Eigenvalues --- 0.15885 0.15981 0.16027 0.16034 0.16037 Eigenvalues --- 0.16096 0.16119 0.16221 0.16363 0.16430 Eigenvalues --- 0.16506 0.16642 0.16721 0.16998 0.17065 Eigenvalues --- 0.17289 0.17581 0.17769 0.18080 0.18540 Eigenvalues --- 0.18759 0.19002 0.19389 0.19641 0.19857 Eigenvalues --- 0.19989 0.20133 0.20209 0.20937 0.21089 Eigenvalues --- 0.21467 0.22128 0.22383 0.23079 0.23373 Eigenvalues --- 0.24252 0.24571 0.25471 0.25640 0.26111 Eigenvalues --- 0.26206 0.26477 0.26745 0.26956 0.26996 Eigenvalues --- 0.27121 0.27147 0.27422 0.27696 0.27829 Eigenvalues --- 0.27873 0.28197 0.28739 0.28935 0.29114 Eigenvalues --- 0.30089 0.31469 0.31776 0.33855 0.33996 Eigenvalues --- 0.34174 0.34208 0.34252 0.34267 0.34292 Eigenvalues --- 0.34319 0.34327 0.34338 0.34373 0.34395 Eigenvalues --- 0.34420 0.34431 0.34444 0.34500 0.34538 Eigenvalues --- 0.34543 0.34566 0.34603 0.34616 0.34638 Eigenvalues --- 0.34678 0.34732 0.34802 0.34863 0.34914 Eigenvalues --- 0.35232 0.36066 0.36759 0.37566 0.37729 Eigenvalues --- 0.37995 0.38080 0.38523 0.38732 0.39057 Eigenvalues --- 0.39096 0.39725 0.39992 0.40660 0.40996 Eigenvalues --- 0.41035 0.41243 0.41413 0.41625 0.41734 Eigenvalues --- 0.42014 0.42108 0.42301 0.42541 0.43132 Eigenvalues --- 0.43334 0.45866 0.46813 0.48888 0.50006 Eigenvalues --- 0.51037 0.51097 0.51151 0.51238 0.51340 Eigenvalues --- 0.51380 0.51419 0.51455 0.51483 0.51569 Eigenvalues --- 0.51697 0.52690 0.54324 0.55616 0.67721 Eigenvalues --- 0.80740 2.42448 5.44289 8.829931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000********** Cosine: 0.543 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.62588 0.37412 Cosine: 0.999 > 0.970 Length: 1.008 GDIIS step was calculated using 2 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00655461 RMS(Int)= 0.00001787 Iteration 2 RMS(Cart)= 0.00004696 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92897 0.00116 0.00008 -0.00017 -0.00009 2.92888 R2 2.71275 -0.00066 0.00006 0.00012 0.00018 2.71293 R3 2.90272 0.00020 -0.00012 -0.00016 -0.00028 2.90243 R4 2.07958 0.00034 0.00000 -0.00006 -0.00006 2.07952 R5 2.72292 -0.00036 0.00002 -0.00006 -0.00004 2.72288 R6 2.89767 0.00071 -0.00000 -0.00017 -0.00017 2.89751 R7 2.06286 0.00025 -0.00003 -0.00013 -0.00016 2.06270 R8 2.63433 -0.00001 0.00006 0.00001 0.00007 2.63440 R9 2.89029 -0.00069 -0.00003 -0.00004 -0.00008 2.89021 R10 2.70656 -0.00055 -0.00026 0.00021 -0.00005 2.70650 R11 2.07076 0.00042 0.00008 -0.00001 0.00007 2.07084 R12 2.64893 0.00100 0.00013 -0.00027 -0.00014 2.64879 R13 2.68246 -0.00092 0.00006 0.00016 0.00022 2.68268 R14 2.07140 0.00013 -0.00002 -0.00008 -0.00010 2.07130 R15 2.07446 0.00007 -0.00001 0.00004 0.00003 2.07449 R16 2.69806 0.00073 -0.00018 0.00030 0.00012 2.69818 R17 2.94604 0.00018 -0.00014 0.00031 0.00016 2.94620 R18 2.08391 -0.00028 0.00006 -0.00002 0.00004 2.08395 R19 2.88092 -0.00169 -0.00017 0.00012 -0.00006 2.88087 R20 2.69468 -0.00054 0.00025 -0.00007 0.00018 2.69487 R21 2.06879 0.00017 -0.00006 -0.00005 -0.00011 2.06868 R22 1.83848 0.00031 0.00026 -0.00007 0.00018 1.83866 R23 2.69025 0.00089 -0.00031 0.00051 0.00020 2.69045 R24 2.06364 -0.00040 0.00005 -0.00005 0.00000 2.06365 R25 2.64217 0.00187 -0.00011 -0.00003 -0.00013 2.64204 R26 2.70431 0.00094 0.00014 -0.00014 -0.00000 2.70431 R27 2.88543 0.00068 0.00011 -0.00034 -0.00023 2.88520 R28 2.69058 -0.00018 0.00001 0.00018 0.00020 2.69078 R29 2.07231 0.00024 0.00000 -0.00005 -0.00005 2.07226 R30 1.83967 -0.00003 -0.00002 0.00006 0.00004 1.83971 R31 2.71448 0.00049 -0.00004 0.00005 0.00001 2.71449 R32 2.67981 -0.00194 0.00006 -0.00005 0.00001 2.67982 R33 2.90427 0.00007 0.00015 -0.00022 -0.00007 2.90420 R34 2.07248 -0.00019 0.00002 -0.00001 0.00001 2.07249 R35 2.91285 -0.00048 -0.00005 0.00003 -0.00001 2.91284 R36 2.88603 -0.00040 -0.00002 0.00016 0.00014 2.88616 R37 2.07047 0.00035 -0.00002 0.00001 -0.00001 2.07046 R38 2.87727 0.00068 0.00000 -0.00014 -0.00013 2.87713 R39 2.68248 0.00008 -0.00001 0.00004 0.00004 2.68252 R40 2.08185 -0.00021 -0.00002 0.00004 0.00002 2.08187 R41 1.83624 -0.00010 -0.00003 0.00007 0.00004 1.83628 R42 2.91074 0.00114 -0.00002 -0.00010 -0.00012 2.91062 R43 2.90252 0.00138 -0.00006 0.00017 0.00010 2.90262 R44 2.07050 0.00016 0.00002 -0.00004 -0.00002 2.07048 R45 2.72645 -0.00133 0.00009 -0.00013 -0.00004 2.72642 R46 2.88400 0.00071 0.00003 -0.00010 -0.00007 2.88393 R47 2.66781 0.00008 -0.00003 -0.00004 -0.00007 2.66774 R48 2.08750 -0.00012 -0.00001 0.00005 0.00004 2.08754 R49 2.70366 -0.00011 0.00001 -0.00003 -0.00002 2.70364 R50 2.08184 -0.00024 0.00002 -0.00001 0.00000 2.08184 R51 2.69064 0.00010 -0.00018 0.00062 0.00044 2.69108 R52 2.07587 0.00009 0.00001 -0.00020 -0.00019 2.07568 R53 2.08477 -0.00046 0.00007 -0.00013 -0.00006 2.08471 R54 1.83809 -0.00003 -0.00002 0.00006 0.00003 1.83812 R55 2.72209 -0.00033 -0.00001 0.00016 0.00015 2.72223 R56 2.87546 0.00014 -0.00012 0.00009 -0.00002 2.87543 R57 2.07781 0.00005 0.00003 -0.00002 0.00001 2.07782 R58 2.90844 0.00026 -0.00004 -0.00014 -0.00018 2.90826 R59 2.69302 -0.00040 0.00006 -0.00020 -0.00014 2.69288 R60 2.06983 0.00014 -0.00000 0.00002 0.00001 2.06984 R61 2.92567 0.00049 -0.00004 -0.00005 -0.00009 2.92558 R62 2.86329 -0.00064 -0.00007 0.00008 0.00001 2.86330 R63 2.07006 -0.00035 0.00002 0.00001 0.00004 2.07010 R64 2.89092 0.00082 0.00008 0.00002 0.00009 2.89102 R65 2.71788 0.00085 -0.00011 0.00047 0.00035 2.71823 R66 2.06559 -0.00025 -0.00002 0.00000 -0.00002 2.06557 R67 1.83823 0.00008 -0.00001 -0.00002 -0.00003 1.83819 R68 1.82991 -0.00007 0.00001 -0.00000 0.00001 1.82992 R69 1.83179 0.00021 -0.00009 0.00012 0.00003 1.83182 R70 2.64527 -0.00038 0.00012 -0.00035 -0.00023 2.64504 R71 2.67772 -0.00108 0.00006 0.00002 0.00008 2.67780 R72 2.08029 0.00022 -0.00002 -0.00002 -0.00004 2.08025 R73 2.07736 -0.00010 0.00001 0.00002 0.00004 2.07740 R74 2.89534 0.00056 -0.00000 -0.00008 -0.00008 2.89526 R75 2.67749 -0.00298 0.00005 0.00019 0.00024 2.67773 R76 2.07971 -0.00073 0.00003 0.00018 0.00020 2.07991 R77 1.83620 -0.00015 0.00000 0.00001 0.00002 1.83622 R78 2.67058 -0.00136 -0.00009 -0.00003 -0.00012 2.67046 R79 2.08781 0.00036 -0.00005 0.00020 0.00015 2.08796 R80 2.71405 -0.00108 0.00015 -0.00016 -0.00002 2.71403 R81 2.07699 0.00025 -0.00004 0.00001 -0.00003 2.07696 R82 2.07183 0.00012 0.00000 -0.00002 -0.00001 2.07182 R83 1.83846 -0.00079 -0.00002 0.00010 0.00008 1.83855 R84 2.68744 0.00050 -0.00020 0.00038 0.00017 2.68761 R85 2.07462 -0.00031 0.00004 0.00001 0.00005 2.07467 R86 1.85276 -0.00036 0.00003 -0.00009 -0.00006 1.85270 R87 1.83247 0.00213 -0.00004 -0.00012 -0.00016 1.83232 R88 1.85058 0.00004 0.00003 0.00017 0.00020 1.85078 R89 1.83098 -0.00015 -0.00001 0.00002 0.00001 1.83100 R90 1.83472 -0.00028 0.00001 0.00004 0.00005 1.83477 A1 1.81902 0.00296 -0.00003 -0.00012 -0.00015 1.81886 A2 1.97999 -0.00029 -0.00006 -0.00049 -0.00054 1.97945 A3 1.92796 -0.00015 0.00008 0.00022 0.00030 1.92826 A4 1.94038 -0.00223 0.00013 -0.00011 0.00002 1.94040 A5 1.91112 0.00011 -0.00008 0.00005 -0.00002 1.91110 A6 1.88472 -0.00034 -0.00004 0.00044 0.00040 1.88512 A7 2.00311 -0.00075 0.00037 0.00031 0.00068 2.00379 A8 1.98753 0.00025 -0.00000 0.00046 0.00046 1.98799 A9 1.88833 0.00054 -0.00012 -0.00036 -0.00048 1.88786 A10 1.76512 -0.00091 -0.00017 0.00020 0.00003 1.76516 A11 1.90093 -0.00015 -0.00013 -0.00024 -0.00037 1.90056 A12 1.91490 0.00098 0.00005 -0.00039 -0.00034 1.91456 A13 2.06757 -0.00603 -0.00022 0.00014 -0.00009 2.06748 A14 1.98901 0.00021 0.00014 0.00044 0.00058 1.98959 A15 1.89009 -0.00036 0.00015 -0.00066 -0.00051 1.88958 A16 1.86948 0.00027 0.00001 -0.00004 -0.00003 1.86945 A17 1.90486 -0.00060 -0.00053 -0.00018 -0.00071 1.90416 A18 1.88915 0.00043 -0.00018 0.00007 -0.00011 1.88904 A19 1.92069 0.00008 0.00045 0.00039 0.00084 1.92153 A20 2.05854 0.00081 0.00014 -0.00008 0.00005 2.05860 A21 1.99917 0.00134 0.00012 -0.00062 -0.00050 1.99868 A22 1.87936 0.00082 -0.00007 0.00021 0.00014 1.87950 A23 1.89093 -0.00194 0.00001 -0.00026 -0.00025 1.89067 A24 1.92973 -0.00132 -0.00011 0.00026 0.00014 1.92988 A25 1.87770 0.00090 -0.00007 0.00033 0.00026 1.87796 A26 1.88366 0.00011 0.00013 0.00011 0.00024 1.88390 A27 1.81675 0.00214 0.00019 -0.00029 -0.00010 1.81665 A28 1.97458 -0.00118 0.00013 -0.00031 -0.00017 1.97441 A29 1.92453 -0.00038 -0.00010 0.00008 -0.00002 1.92451 A30 1.93506 -0.00033 -0.00025 0.00042 0.00017 1.93523 A31 1.92138 0.00006 0.00008 0.00007 0.00014 1.92152 A32 1.89100 -0.00024 -0.00005 0.00003 -0.00001 1.89099 A33 1.92834 0.00024 0.00001 0.00037 0.00038 1.92872 A34 1.91513 -0.00009 -0.00058 -0.00009 -0.00066 1.91446 A35 1.91161 -0.00040 0.00007 -0.00009 -0.00002 1.91159 A36 1.96813 -0.00029 0.00038 -0.00034 0.00004 1.96816 A37 1.88618 0.00020 0.00011 0.00011 0.00022 1.88639 A38 1.85220 0.00034 0.00002 0.00002 0.00004 1.85224 A39 1.83522 -0.00071 -0.00124 -0.00013 -0.00136 1.83386 A40 1.91355 -0.00060 -0.00043 0.00032 -0.00011 1.91344 A41 1.98858 0.00339 0.00016 -0.00040 -0.00024 1.98834 A42 1.84103 -0.00035 -0.00010 0.00028 0.00018 1.84121 A43 1.85008 -0.00308 0.00019 0.00026 0.00045 1.85053 A44 1.95700 0.00043 0.00012 -0.00014 -0.00001 1.95699 A45 1.91612 0.00033 0.00007 -0.00034 -0.00027 1.91585 A46 2.04419 -0.00475 -0.00002 -0.00065 -0.00067 2.04352 A47 2.03159 -0.00049 -0.00056 0.00102 0.00046 2.03205 A48 1.92766 0.00020 -0.00021 0.00047 0.00027 1.92793 A49 1.92615 -0.00037 -0.00003 -0.00005 -0.00009 1.92606 A50 1.87052 0.00012 0.00009 -0.00027 -0.00018 1.87034 A51 1.92568 0.00084 -0.00005 -0.00011 -0.00016 1.92551 A52 1.89038 -0.00071 0.00009 0.00004 0.00013 1.89050 A53 1.92239 -0.00011 0.00012 -0.00008 0.00004 1.92243 A54 1.84143 -0.00049 0.00022 -0.00022 -0.00000 1.84142 A55 2.04391 0.00545 -0.00006 -0.00074 -0.00080 2.04311 A56 1.99371 0.00024 0.00033 -0.00050 -0.00017 1.99354 A57 1.87441 0.00055 -0.00018 0.00017 -0.00001 1.87440 A58 1.93133 -0.00088 -0.00009 0.00020 0.00012 1.93145 A59 1.91383 0.00036 0.00022 0.00003 0.00025 1.91408 A60 1.82082 -0.00048 -0.00025 0.00011 -0.00014 1.82068 A61 1.93017 0.00019 -0.00003 -0.00001 -0.00005 1.93013 A62 1.95997 0.00041 -0.00008 0.00009 0.00001 1.95997 A63 1.94787 -0.00246 -0.00027 0.00081 0.00054 1.94841 A64 1.83544 0.00094 -0.00007 0.00013 0.00006 1.83549 A65 1.97843 0.00237 0.00033 -0.00066 -0.00033 1.97810 A66 1.85625 -0.00102 0.00002 -0.00013 -0.00011 1.85614 A67 1.87541 -0.00032 0.00006 -0.00025 -0.00018 1.87523 A68 1.92641 -0.00029 0.00015 -0.00034 -0.00019 1.92622 A69 1.88694 -0.00003 -0.00004 0.00006 0.00002 1.88697 A70 1.88170 0.00025 -0.00008 0.00012 0.00004 1.88174 A71 1.95454 0.00005 -0.00009 0.00021 0.00012 1.95466 A72 1.88167 0.00018 -0.00003 0.00005 0.00002 1.88169 A73 1.93149 -0.00015 0.00009 -0.00010 -0.00002 1.93147 A74 1.84052 -0.00008 0.00007 -0.00009 -0.00002 1.84050 A75 1.86226 -0.00160 0.00031 0.00057 0.00089 1.86314 A76 1.92887 0.00151 -0.00030 -0.00029 -0.00058 1.92829 A77 1.91060 0.00008 0.00002 0.00001 0.00003 1.91063 A78 1.93066 -0.00059 -0.00021 -0.00047 -0.00068 1.92998 A79 1.89725 0.00106 -0.00003 0.00004 0.00001 1.89725 A80 1.93262 -0.00049 0.00022 0.00015 0.00037 1.93298 A81 2.03198 0.00010 0.00044 -0.00007 0.00037 2.03235 A82 1.88482 0.00015 -0.00037 0.00024 -0.00013 1.88469 A83 1.92590 -0.00013 0.00011 -0.00024 -0.00013 1.92577 A84 1.86868 -0.00003 0.00006 0.00013 0.00019 1.86886 A85 1.95122 0.00022 0.00012 -0.00006 0.00005 1.95128 A86 1.90059 -0.00002 0.00013 -0.00029 -0.00016 1.90043 A87 1.93014 -0.00018 -0.00006 0.00024 0.00018 1.93032 A88 1.87914 -0.00034 0.00007 -0.00015 -0.00008 1.87906 A89 1.94418 -0.00032 0.00007 -0.00020 -0.00014 1.94404 A90 1.95036 0.00039 0.00007 -0.00010 -0.00003 1.95033 A91 1.86548 0.00055 -0.00015 0.00018 0.00003 1.86550 A92 1.90715 -0.00017 -0.00003 0.00020 0.00017 1.90731 A93 1.91494 -0.00010 -0.00003 0.00009 0.00006 1.91499 A94 1.88203 -0.00275 -0.00053 0.00137 0.00084 1.88287 A95 1.91634 0.00013 -0.00006 -0.00008 -0.00014 1.91620 A96 1.91646 0.00118 0.00026 -0.00006 0.00020 1.91666 A97 1.94963 0.00124 0.00020 -0.00006 0.00014 1.94977 A98 1.91702 0.00029 0.00026 -0.00116 -0.00090 1.91611 A99 1.88250 -0.00006 -0.00012 -0.00001 -0.00014 1.88237 A100 1.84213 0.00035 0.00007 -0.00027 -0.00020 1.84193 A101 1.91688 0.00021 -0.00025 -0.00029 -0.00054 1.91634 A102 1.99108 0.00243 0.00009 0.00032 0.00041 1.99148 A103 1.88965 -0.00085 0.00004 0.00013 0.00016 1.88981 A104 1.86835 -0.00148 0.00011 -0.00020 -0.00009 1.86826 A105 1.91080 0.00027 0.00013 0.00000 0.00013 1.91093 A106 1.88597 -0.00061 -0.00011 0.00003 -0.00008 1.88589 A107 1.93927 0.00006 0.00010 0.00007 0.00017 1.93944 A108 1.95625 0.00102 -0.00002 0.00003 0.00001 1.95626 A109 1.88811 -0.00024 -0.00001 -0.00018 -0.00019 1.88792 A110 1.94836 -0.00086 0.00011 -0.00012 -0.00001 1.94835 A111 1.89332 0.00020 -0.00005 -0.00008 -0.00012 1.89319 A112 1.83348 -0.00021 -0.00016 0.00029 0.00013 1.83361 A113 1.93323 0.00042 -0.00009 -0.00008 -0.00017 1.93306 A114 1.86504 -0.00169 -0.00002 0.00012 0.00010 1.86514 A115 1.92307 0.00050 -0.00003 0.00022 0.00019 1.92326 A116 1.92427 0.00150 -0.00008 0.00035 0.00027 1.92454 A117 1.90430 -0.00044 0.00011 -0.00048 -0.00036 1.90394 A118 1.91373 -0.00030 0.00009 -0.00011 -0.00002 1.91372 A119 1.90970 -0.00090 -0.00034 0.00045 0.00011 1.90980 A120 1.93580 -0.00031 0.00040 -0.00064 -0.00024 1.93556 A121 1.89408 0.00025 -0.00012 0.00001 -0.00011 1.89397 A122 1.97838 0.00135 0.00015 -0.00018 -0.00004 1.97835 A123 1.90726 0.00028 -0.00010 0.00004 -0.00006 1.90720 A124 1.83565 -0.00068 0.00001 0.00033 0.00034 1.83599 A125 1.83569 -0.00014 0.00003 0.00013 0.00016 1.83585 A126 1.90102 0.00025 -0.00002 -0.00001 -0.00003 1.90099 A127 1.95102 0.00309 0.00054 -0.00041 0.00013 1.95114 A128 2.02273 0.00035 0.00001 0.00034 0.00035 2.02308 A129 1.91204 0.00123 0.00003 -0.00007 -0.00004 1.91200 A130 1.87931 -0.00117 0.00010 0.00007 0.00017 1.87948 A131 1.89688 0.00007 -0.00008 -0.00002 -0.00010 1.89678 A132 1.94220 -0.00028 -0.00002 -0.00010 -0.00013 1.94208 A133 1.95295 -0.00006 0.00002 0.00003 0.00005 1.95299 A134 1.87834 0.00016 -0.00004 0.00010 0.00006 1.87840 A135 1.93647 -0.00057 -0.00005 0.00030 0.00024 1.93671 A136 1.95130 0.00182 -0.00021 -0.00042 -0.00063 1.95067 A137 1.89468 -0.00009 0.00003 -0.00015 -0.00012 1.89455 A138 1.95067 -0.00153 0.00009 0.00032 0.00041 1.95108 A139 1.85373 0.00119 -0.00005 -0.00052 -0.00057 1.85316 A140 1.87230 -0.00083 0.00021 0.00047 0.00068 1.87298 A141 1.88470 -0.00034 0.00010 0.00004 0.00014 1.88484 A142 1.88674 -0.00035 -0.00029 -0.00018 -0.00047 1.88627 A143 1.95515 -0.00079 0.00043 -0.00131 -0.00088 1.95427 A144 1.88089 0.00007 -0.00002 0.00018 0.00016 1.88105 A145 1.98068 0.00132 -0.00004 0.00044 0.00040 1.98108 A146 1.88562 -0.00004 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-0.00087 -0.00126 -1.17125 D251 2.93956 0.00004 -0.00052 -0.00110 -0.00162 2.93795 D252 0.86391 -0.00025 -0.00059 -0.00074 -0.00133 0.86258 D253 1.57828 -0.00171 0.00277 0.00508 0.00785 1.58613 D254 -0.60438 -0.00117 0.00293 0.00477 0.00770 -0.59668 D255 -2.62963 -0.00129 0.00282 0.00495 0.00777 -2.62186 D256 1.85115 -0.00049 -0.00322 0.01523 0.01202 1.86317 D257 -0.29148 -0.00041 -0.00313 0.01615 0.01302 -0.27846 D258 -2.37209 -0.00099 -0.00309 0.01549 0.01239 -2.35970 D259 -2.94832 0.00024 0.00278 -0.00531 -0.00253 -2.95084 D260 -0.84803 -0.00077 0.00288 -0.00544 -0.00256 -0.85059 D261 1.25812 0.00038 0.00277 -0.00530 -0.00253 1.25559 D262 1.04219 0.00021 -0.00112 -0.00067 -0.00179 1.04040 D263 -3.07622 0.00035 -0.00100 -0.00045 -0.00146 -3.07768 D264 -0.99988 0.00041 -0.00094 -0.00067 -0.00161 -1.00149 Item Value Threshold Converged? Maximum Force 0.006026 0.002500 NO RMS Force 0.000970 0.001667 YES Maximum Displacement 0.027164 0.010000 NO RMS Displacement 0.006556 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080961 0.759320 -1.595940 2 6 0 0.729862 -0.557111 -1.487505 3 8 0 -0.877380 0.782158 -0.401704 4 6 0 0.800924 2.012596 -1.698774 5 8 0 1.981243 -0.556994 -2.201790 6 6 0 0.031647 -1.770188 -2.113548 7 6 0 -1.924237 1.699015 -0.318807 8 6 0 2.072898 1.812058 -2.524021 9 8 0 0.022591 3.062282 -2.284956 10 6 0 2.814991 0.561568 -2.066157 11 8 0 -1.276299 -2.016736 -1.619799 12 8 0 -2.944897 0.997761 0.391931 13 6 0 -1.531042 3.011739 0.424722 14 8 0 2.878479 2.986956 -2.458378 15 8 0 3.225795 0.816459 -0.727028 16 6 0 -1.482465 -3.218536 -0.935785 17 6 0 -4.192307 1.680255 0.553487 18 6 0 -2.697260 3.515177 1.271800 19 8 0 -0.384651 2.794354 1.240822 20 6 0 4.030444 -0.187324 -0.088014 21 8 0 -1.212514 -3.150266 0.454706 22 6 0 -2.946599 -3.628882 -1.158929 23 6 0 -4.021320 3.211845 0.584122 24 6 0 -5.228782 1.207415 -0.463746 25 8 0 -2.517178 4.906479 1.488385 26 6 0 3.779370 -0.059827 1.426258 27 6 0 5.516634 0.030467 -0.409106 28 6 0 -2.042366 -2.258065 1.227283 29 6 0 -3.835327 -2.597902 -0.468812 30 8 0 -3.225378 -3.720928 -2.539770 31 8 0 -5.046577 3.835766 1.362894 32 8 0 -5.688042 -0.077139 -0.055167 33 8 0 4.648083 -0.958624 2.142264 34 6 0 2.354449 -0.385125 1.849451 35 6 0 6.409666 -0.875700 0.456821 36 8 0 5.794033 -0.130732 -1.797528 37 6 0 -3.540637 -2.595661 1.032395 38 6 0 -1.648332 -2.438010 2.679235 39 8 0 -5.221510 -2.826707 -0.777378 40 6 0 6.020489 -0.777340 1.935408 41 8 0 1.988769 -1.657771 1.344851 42 8 0 7.785757 -0.603880 0.255940 43 8 0 -4.378227 -1.728795 1.769942 44 8 0 -0.358481 -1.848951 2.907211 45 8 0 6.497114 0.484234 2.387047 46 1 0 -0.740249 0.734028 -2.476656 47 1 0 0.925835 -0.750064 -0.431184 48 1 0 1.093542 2.285540 -0.678605 49 1 0 0.674548 -2.643473 -1.954017 50 1 0 -0.048181 -1.602210 -3.195452 51 1 0 -2.279860 1.965027 -1.328207 52 1 0 1.808429 1.683261 -3.578456 53 1 0 0.642947 3.802858 -2.400688 54 1 0 3.688540 0.351256 -2.686818 55 1 0 -1.311684 3.764544 -0.341879 56 1 0 3.367790 2.920475 -1.619378 57 1 0 -0.803329 -3.996006 -1.306052 58 1 0 -4.551220 1.390068 1.547167 59 1 0 -2.680692 2.967571 2.227598 60 1 0 -0.215590 3.643823 1.681340 61 1 0 3.703912 -1.180455 -0.415922 62 1 0 -3.087457 -4.608332 -0.667855 63 1 0 -4.011337 3.641787 -0.430131 64 1 0 -4.780123 1.178743 -1.465931 65 1 0 -6.074798 1.914851 -0.492075 66 1 0 -3.339382 5.213403 1.907799 67 1 0 3.995755 0.975785 1.725701 68 1 0 5.764250 1.074429 -0.188784 69 1 0 -1.866579 -1.220271 0.923821 70 1 0 -3.608726 -1.611841 -0.882461 71 1 0 -4.191894 -3.637181 -2.610735 72 1 0 -5.816711 3.995331 0.797971 73 1 0 -5.952046 -0.622397 -0.811906 74 1 0 2.319844 -0.366679 2.949573 75 1 0 1.688258 0.408450 1.482138 76 1 0 6.236178 -1.922114 0.163003 77 1 0 5.781174 -1.081470 -1.997783 78 1 0 -3.708548 -3.618421 1.415251 79 1 0 -1.629441 -3.511048 2.916327 80 1 0 -2.401169 -1.943240 3.304091 81 1 0 -5.537929 -3.539797 -0.196045 82 1 0 6.500008 -1.584402 2.504642 83 1 0 1.099278 -1.862865 1.702535 84 1 0 8.043134 0.067977 0.905961 85 1 0 -4.813801 -1.110542 1.147654 86 1 0 -0.057522 -2.127278 3.785144 87 1 0 6.310577 0.538783 3.338314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1017774 0.0471133 0.0409463 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6955.0450434863 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33455207 A.U. after 9 cycles Convg = 0.4756D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005928490 RMS 0.000980307 Step number 94 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 6.03D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00074 0.00153 0.00202 0.00248 0.00288 Eigenvalues --- 0.00332 0.00377 0.00417 0.00454 0.00498 Eigenvalues --- 0.00521 0.00592 0.00623 0.00679 0.00772 Eigenvalues --- 0.00883 0.00962 0.00995 0.01049 0.01136 Eigenvalues --- 0.01155 0.01227 0.01290 0.01317 0.01336 Eigenvalues --- 0.01397 0.01476 0.01508 0.01745 0.01795 Eigenvalues --- 0.02177 0.02416 0.02581 0.02706 0.02918 Eigenvalues --- 0.03007 0.03084 0.03138 0.03315 0.03409 Eigenvalues --- 0.03452 0.03859 0.04254 0.04307 0.04381 Eigenvalues --- 0.04485 0.04513 0.04533 0.04623 0.04661 Eigenvalues --- 0.04692 0.04778 0.04804 0.04851 0.04905 Eigenvalues --- 0.04943 0.04991 0.05046 0.05112 0.05201 Eigenvalues --- 0.05239 0.05277 0.05291 0.05456 0.05561 Eigenvalues --- 0.05642 0.05674 0.05770 0.05819 0.05848 Eigenvalues --- 0.05971 0.05988 0.06066 0.06105 0.06218 Eigenvalues --- 0.06292 0.06368 0.06477 0.06485 0.06561 Eigenvalues --- 0.06667 0.06749 0.06826 0.06920 0.06967 Eigenvalues --- 0.07034 0.07116 0.07153 0.07282 0.07295 Eigenvalues --- 0.07371 0.07591 0.07614 0.07786 0.08169 Eigenvalues --- 0.08357 0.08643 0.08974 0.09078 0.09283 Eigenvalues --- 0.09756 0.10161 0.10461 0.10794 0.10887 Eigenvalues --- 0.11149 0.11270 0.11369 0.11644 0.11827 Eigenvalues --- 0.11962 0.12565 0.13221 0.13513 0.13791 Eigenvalues --- 0.13869 0.14009 0.14708 0.14955 0.15364 Eigenvalues --- 0.15887 0.15981 0.16026 0.16030 0.16036 Eigenvalues --- 0.16095 0.16118 0.16181 0.16358 0.16430 Eigenvalues --- 0.16495 0.16641 0.16744 0.16993 0.17078 Eigenvalues --- 0.17254 0.17578 0.17753 0.18100 0.18540 Eigenvalues --- 0.18761 0.18996 0.19356 0.19567 0.19795 Eigenvalues --- 0.19979 0.20138 0.20207 0.20945 0.21092 Eigenvalues --- 0.21494 0.22147 0.22385 0.22675 0.23349 Eigenvalues --- 0.24080 0.24566 0.25399 0.25647 0.26107 Eigenvalues --- 0.26201 0.26492 0.26730 0.26953 0.27004 Eigenvalues --- 0.27120 0.27147 0.27342 0.27702 0.27832 Eigenvalues --- 0.27862 0.28204 0.28680 0.28948 0.29103 Eigenvalues --- 0.29891 0.31497 0.31824 0.33853 0.33998 Eigenvalues --- 0.34175 0.34210 0.34252 0.34266 0.34293 Eigenvalues --- 0.34319 0.34328 0.34334 0.34373 0.34395 Eigenvalues --- 0.34420 0.34430 0.34445 0.34496 0.34530 Eigenvalues --- 0.34546 0.34567 0.34603 0.34618 0.34640 Eigenvalues --- 0.34680 0.34729 0.34801 0.34871 0.34914 Eigenvalues --- 0.35231 0.36034 0.36767 0.37561 0.37753 Eigenvalues --- 0.38002 0.38107 0.38529 0.38788 0.39033 Eigenvalues --- 0.39072 0.39692 0.40008 0.40680 0.41029 Eigenvalues --- 0.41041 0.41251 0.41412 0.41669 0.41787 Eigenvalues --- 0.42019 0.42116 0.42320 0.42594 0.43178 Eigenvalues --- 0.43365 0.45576 0.46639 0.48888 0.50002 Eigenvalues --- 0.51038 0.51095 0.51154 0.51239 0.51334 Eigenvalues --- 0.51381 0.51422 0.51463 0.51489 0.51538 Eigenvalues --- 0.51711 0.52393 0.54394 0.54554 0.67632 Eigenvalues --- 0.80794 2.40220 5.13030 8.860741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000********** DIIS coeff's: 2.46749 -0.63190 -1.82582 0.31651 0.76576 DIIS coeff's: 0.43103 -0.18058 -0.35791 0.10263 -0.39394 DIIS coeff's: 0.28494 0.11139 -0.01558 -0.12934 0.14675 DIIS coeff's: 0.06440 -0.12912 -0.07258 0.05288 0.01717 DIIS coeff's: -0.02317 -0.01877 0.02519 -0.02804 -0.00227 DIIS coeff's: 0.02286 Cosine: 0.724 > 0.000 Length: 2.263 GDIIS step was calculated using 26 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00588529 RMS(Int)= 0.00002280 Iteration 2 RMS(Cart)= 0.00005026 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92888 0.00108 0.00017 -0.00008 0.00008 2.92897 R2 2.71293 -0.00067 0.00015 -0.00004 0.00012 2.71304 R3 2.90243 0.00027 -0.00024 0.00001 -0.00023 2.90221 R4 2.07952 0.00034 -0.00012 0.00004 -0.00008 2.07944 R5 2.72288 -0.00052 -0.00000 -0.00005 -0.00006 2.72283 R6 2.89751 0.00062 -0.00017 0.00003 -0.00014 2.89736 R7 2.06270 0.00027 -0.00007 0.00002 -0.00005 2.06265 R8 2.63440 -0.00003 0.00039 -0.00003 0.00036 2.63476 R9 2.89021 -0.00062 0.00013 -0.00004 0.00009 2.89030 R10 2.70650 -0.00042 0.00003 -0.00011 -0.00008 2.70642 R11 2.07084 0.00038 0.00001 -0.00003 -0.00002 2.07082 R12 2.64879 0.00100 -0.00033 0.00008 -0.00025 2.64854 R13 2.68268 -0.00105 0.00015 0.00004 0.00018 2.68286 R14 2.07130 0.00014 -0.00005 -0.00001 -0.00006 2.07124 R15 2.07449 0.00008 0.00006 0.00001 0.00007 2.07456 R16 2.69818 0.00071 0.00002 -0.00008 -0.00005 2.69812 R17 2.94620 0.00017 0.00013 0.00004 0.00017 2.94638 R18 2.08395 -0.00031 -0.00008 0.00001 -0.00007 2.08387 R19 2.88087 -0.00166 -0.00006 0.00005 -0.00001 2.88086 R20 2.69487 -0.00054 0.00007 -0.00000 0.00007 2.69494 R21 2.06868 0.00019 0.00003 -0.00004 -0.00002 2.06866 R22 1.83866 0.00021 0.00003 0.00008 0.00011 1.83878 R23 2.69045 0.00092 0.00055 -0.00021 0.00034 2.69079 R24 2.06365 -0.00040 -0.00002 0.00005 0.00002 2.06367 R25 2.64204 0.00175 -0.00044 -0.00007 -0.00052 2.64152 R26 2.70431 0.00096 0.00017 0.00006 0.00023 2.70454 R27 2.88520 0.00072 -0.00024 0.00001 -0.00023 2.88496 R28 2.69078 -0.00021 0.00009 -0.00003 0.00006 2.69084 R29 2.07226 0.00027 0.00005 0.00000 0.00005 2.07231 R30 1.83971 -0.00005 0.00002 0.00001 0.00003 1.83974 R31 2.71449 0.00048 0.00009 -0.00005 0.00004 2.71453 R32 2.67982 -0.00203 0.00030 0.00003 0.00033 2.68014 R33 2.90420 0.00004 -0.00021 -0.00003 -0.00025 2.90395 R34 2.07249 -0.00020 0.00002 0.00000 0.00002 2.07251 R35 2.91284 -0.00047 -0.00020 -0.00006 -0.00026 2.91258 R36 2.88616 -0.00033 0.00019 0.00010 0.00029 2.88646 R37 2.07046 0.00034 0.00001 -0.00002 -0.00002 2.07044 R38 2.87713 0.00070 -0.00023 0.00002 -0.00022 2.87692 R39 2.68252 0.00008 -0.00005 -0.00001 -0.00006 2.68246 R40 2.08187 -0.00022 0.00006 0.00001 0.00006 2.08194 R41 1.83628 -0.00011 0.00005 -0.00001 0.00004 1.83632 R42 2.91062 0.00122 -0.00003 -0.00009 -0.00011 2.91050 R43 2.90262 0.00138 -0.00024 -0.00013 -0.00037 2.90225 R44 2.07048 0.00016 0.00002 0.00000 0.00002 2.07050 R45 2.72642 -0.00146 0.00014 -0.00003 0.00012 2.72654 R46 2.88393 0.00082 -0.00024 0.00009 -0.00015 2.88379 R47 2.66774 0.00009 0.00009 -0.00002 0.00006 2.66780 R48 2.08754 -0.00013 -0.00003 0.00002 -0.00000 2.08754 R49 2.70364 -0.00010 0.00007 0.00001 0.00008 2.70372 R50 2.08184 -0.00025 0.00001 -0.00000 0.00001 2.08185 R51 2.69108 0.00012 0.00013 0.00012 0.00025 2.69133 R52 2.07568 0.00011 -0.00007 -0.00003 -0.00010 2.07558 R53 2.08471 -0.00048 0.00004 -0.00005 -0.00001 2.08471 R54 1.83812 -0.00003 0.00003 -0.00001 0.00002 1.83815 R55 2.72223 -0.00034 0.00017 -0.00005 0.00012 2.72235 R56 2.87543 0.00021 -0.00000 -0.00001 -0.00002 2.87542 R57 2.07782 0.00004 -0.00009 0.00004 -0.00005 2.07778 R58 2.90826 0.00028 0.00010 -0.00000 0.00010 2.90836 R59 2.69288 -0.00038 0.00027 -0.00002 0.00024 2.69312 R60 2.06984 0.00013 -0.00009 0.00004 -0.00005 2.06980 R61 2.92558 0.00048 -0.00023 0.00001 -0.00022 2.92536 R62 2.86330 -0.00069 0.00013 -0.00003 0.00009 2.86339 R63 2.07010 -0.00035 -0.00008 0.00001 -0.00007 2.07003 R64 2.89102 0.00089 -0.00004 0.00007 0.00002 2.89104 R65 2.71823 0.00091 0.00049 0.00013 0.00061 2.71884 R66 2.06557 -0.00023 0.00001 -0.00003 -0.00002 2.06555 R67 1.83819 0.00008 -0.00004 -0.00001 -0.00006 1.83813 R68 1.82992 -0.00008 -0.00000 -0.00001 -0.00001 1.82991 R69 1.83182 0.00033 0.00007 -0.00002 0.00005 1.83188 R70 2.64504 -0.00035 0.00001 0.00004 0.00004 2.64509 R71 2.67780 -0.00106 0.00012 0.00001 0.00012 2.67792 R72 2.08025 0.00022 -0.00006 -0.00003 -0.00009 2.08015 R73 2.07740 -0.00010 0.00001 0.00003 0.00003 2.07743 R74 2.89526 0.00059 -0.00006 0.00001 -0.00005 2.89521 R75 2.67773 -0.00308 0.00005 0.00001 0.00005 2.67778 R76 2.07991 -0.00076 -0.00003 0.00001 -0.00001 2.07990 R77 1.83622 -0.00017 0.00000 0.00001 0.00001 1.83623 R78 2.67046 -0.00132 0.00014 -0.00010 0.00004 2.67050 R79 2.08796 0.00036 0.00030 0.00006 0.00036 2.08832 R80 2.71403 -0.00103 0.00010 0.00011 0.00021 2.71424 R81 2.07696 0.00026 -0.00001 -0.00002 -0.00003 2.07693 R82 2.07182 0.00013 -0.00003 -0.00002 -0.00005 2.07177 R83 1.83855 -0.00080 0.00009 0.00002 0.00011 1.83866 R84 2.68761 0.00045 0.00002 -0.00007 -0.00005 2.68756 R85 2.07467 -0.00032 0.00002 0.00001 0.00004 2.07471 R86 1.85270 -0.00036 -0.00001 0.00002 0.00001 1.85271 R87 1.83232 0.00218 -0.00007 -0.00003 -0.00011 1.83221 R88 1.85078 0.00006 0.00010 0.00003 0.00013 1.85091 R89 1.83100 -0.00017 -0.00001 -0.00002 -0.00002 1.83098 R90 1.83477 -0.00030 0.00000 0.00000 0.00000 1.83477 A1 1.81886 0.00284 -0.00025 0.00006 -0.00020 1.81867 A2 1.97945 -0.00024 -0.00047 -0.00003 -0.00050 1.97895 A3 1.92826 -0.00019 0.00024 0.00004 0.00029 1.92855 A4 1.94040 -0.00212 -0.00012 0.00003 -0.00009 1.94031 A5 1.91110 0.00008 0.00006 0.00005 0.00010 1.91120 A6 1.88512 -0.00032 0.00052 -0.00013 0.00039 1.88551 A7 2.00379 -0.00072 0.00043 -0.00012 0.00031 2.00410 A8 1.98799 -0.00002 0.00017 0.00008 0.00026 1.98824 A9 1.88786 0.00063 -0.00032 0.00010 -0.00022 1.88764 A10 1.76516 -0.00068 -0.00016 0.00004 -0.00012 1.76503 A11 1.90056 -0.00022 -0.00019 -0.00004 -0.00023 1.90033 A12 1.91456 0.00100 0.00007 -0.00008 -0.00000 1.91455 A13 2.06748 -0.00593 -0.00010 0.00001 -0.00009 2.06740 A14 1.98959 0.00015 0.00012 0.00003 0.00015 1.98975 A15 1.88958 -0.00033 0.00029 0.00009 0.00037 1.88995 A16 1.86945 0.00028 -0.00009 -0.00000 -0.00010 1.86935 A17 1.90416 -0.00051 -0.00020 0.00013 -0.00008 1.90408 A18 1.88904 0.00040 -0.00020 -0.00016 -0.00035 1.88869 A19 1.92153 0.00002 0.00008 -0.00008 0.00000 1.92153 A20 2.05860 0.00077 0.00021 -0.00008 0.00013 2.05872 A21 1.99868 0.00045 0.00033 -0.00027 0.00006 1.99874 A22 1.87950 0.00106 0.00020 0.00007 0.00027 1.87976 A23 1.89067 -0.00173 -0.00067 0.00008 -0.00059 1.89008 A24 1.92988 -0.00108 0.00008 -0.00002 0.00005 1.92993 A25 1.87796 0.00122 0.00003 0.00009 0.00013 1.87809 A26 1.88390 0.00003 -0.00001 0.00007 0.00006 1.88396 A27 1.81665 0.00206 -0.00022 -0.00013 -0.00035 1.81630 A28 1.97441 -0.00108 -0.00073 -0.00003 -0.00075 1.97365 A29 1.92451 -0.00041 0.00003 -0.00004 -0.00001 1.92450 A30 1.93523 -0.00030 0.00061 0.00014 0.00076 1.93599 A31 1.92152 0.00005 0.00011 0.00003 0.00014 1.92166 A32 1.89099 -0.00025 0.00020 0.00002 0.00022 1.89121 A33 1.92872 0.00018 0.00022 -0.00004 0.00019 1.92892 A34 1.91446 -0.00004 -0.00045 0.00020 -0.00025 1.91421 A35 1.91159 -0.00038 0.00007 -0.00010 -0.00003 1.91156 A36 1.96816 -0.00030 0.00028 -0.00018 0.00010 1.96826 A37 1.88639 0.00020 -0.00005 0.00008 0.00003 1.88643 A38 1.85224 0.00034 -0.00008 0.00003 -0.00005 1.85219 A39 1.83386 -0.00042 -0.00047 -0.00012 -0.00059 1.83326 A40 1.91344 -0.00056 0.00012 0.00002 0.00015 1.91359 A41 1.98834 0.00347 -0.00025 -0.00007 -0.00032 1.98802 A42 1.84121 -0.00043 0.00019 -0.00006 0.00012 1.84133 A43 1.85053 -0.00323 0.00017 -0.00001 0.00016 1.85068 A44 1.95699 0.00047 0.00021 -0.00008 0.00013 1.95712 A45 1.91585 0.00041 -0.00043 0.00019 -0.00024 1.91561 A46 2.04352 -0.00458 -0.00061 -0.00001 -0.00062 2.04290 A47 2.03205 -0.00048 0.00100 0.00029 0.00129 2.03334 A48 1.92793 0.00017 0.00025 0.00016 0.00040 1.92833 A49 1.92606 -0.00035 0.00024 -0.00005 0.00020 1.92626 A50 1.87034 0.00013 -0.00014 -0.00005 -0.00018 1.87015 A51 1.92551 0.00085 -0.00032 0.00005 -0.00027 1.92524 A52 1.89050 -0.00071 0.00013 -0.00012 0.00001 1.89051 A53 1.92243 -0.00012 -0.00016 0.00001 -0.00015 1.92228 A54 1.84142 -0.00050 0.00020 -0.00024 -0.00004 1.84138 A55 2.04311 0.00572 -0.00033 0.00002 -0.00031 2.04280 A56 1.99354 0.00013 0.00013 0.00021 0.00034 1.99388 A57 1.87440 0.00045 -0.00027 -0.00019 -0.00047 1.87394 A58 1.93145 -0.00079 0.00045 0.00003 0.00048 1.93192 A59 1.91408 0.00047 -0.00007 -0.00001 -0.00009 1.91399 A60 1.82068 -0.00056 -0.00018 -0.00009 -0.00026 1.82041 A61 1.93013 0.00029 -0.00005 0.00006 0.00002 1.93015 A62 1.95997 0.00039 0.00005 0.00001 0.00006 1.96003 A63 1.94841 -0.00252 0.00050 0.00003 0.00053 1.94894 A64 1.83549 0.00096 -0.00006 -0.00004 -0.00010 1.83539 A65 1.97810 0.00246 -0.00012 -0.00002 -0.00014 1.97796 A66 1.85614 -0.00103 -0.00017 -0.00004 -0.00022 1.85592 A67 1.87523 -0.00034 -0.00025 0.00006 -0.00019 1.87504 A68 1.92622 -0.00029 -0.00019 -0.00005 -0.00024 1.92598 A69 1.88697 -0.00003 0.00019 -0.00004 0.00015 1.88712 A70 1.88174 0.00024 -0.00020 0.00010 -0.00009 1.88165 A71 1.95466 0.00005 0.00025 0.00001 0.00025 1.95492 A72 1.88169 0.00017 -0.00004 0.00003 -0.00000 1.88169 A73 1.93147 -0.00015 -0.00003 -0.00006 -0.00009 1.93137 A74 1.84050 -0.00008 -0.00017 -0.00003 -0.00020 1.84029 A75 1.86314 -0.00169 -0.00029 0.00010 -0.00019 1.86295 A76 1.92829 0.00158 0.00008 -0.00003 0.00004 1.92833 A77 1.91063 0.00008 0.00007 -0.00011 -0.00004 1.91059 A78 1.92998 -0.00057 0.00061 -0.00014 0.00047 1.93045 A79 1.89725 0.00110 -0.00017 0.00004 -0.00013 1.89712 A80 1.93298 -0.00053 -0.00030 0.00014 -0.00017 1.93282 A81 2.03235 0.00010 -0.00014 0.00008 -0.00008 2.03227 A82 1.88469 0.00003 0.00022 -0.00010 0.00011 1.88480 A83 1.92577 -0.00008 -0.00035 0.00008 -0.00026 1.92551 A84 1.86886 -0.00002 0.00026 -0.00005 0.00022 1.86908 A85 1.95128 0.00025 0.00002 0.00001 0.00003 1.95131 A86 1.90043 0.00003 -0.00030 0.00009 -0.00021 1.90022 A87 1.93032 -0.00021 0.00017 -0.00004 0.00012 1.93044 A88 1.87906 -0.00034 -0.00017 0.00007 -0.00011 1.87895 A89 1.94404 -0.00033 -0.00025 -0.00007 -0.00032 1.94373 A90 1.95033 0.00039 0.00024 -0.00004 0.00020 1.95053 A91 1.86550 0.00055 0.00001 0.00007 0.00008 1.86559 A92 1.90731 -0.00018 0.00023 -0.00002 0.00021 1.90753 A93 1.91499 -0.00010 -0.00007 -0.00000 -0.00007 1.91493 A94 1.88287 -0.00259 0.00118 0.00028 0.00146 1.88433 A95 1.91620 0.00011 -0.00027 -0.00011 -0.00038 1.91582 A96 1.91666 0.00114 0.00013 0.00006 0.00020 1.91686 A97 1.94977 0.00119 0.00020 -0.00006 0.00014 1.94991 A98 1.91611 0.00023 -0.00088 -0.00022 -0.00110 1.91502 A99 1.88237 -0.00004 -0.00037 0.00004 -0.00033 1.88204 A100 1.84193 0.00037 -0.00014 -0.00002 -0.00017 1.84176 A101 1.91634 0.00020 0.00012 0.00000 0.00012 1.91646 A102 1.99148 0.00258 -0.00048 -0.00004 -0.00052 1.99097 A103 1.88981 -0.00091 0.00016 -0.00006 0.00009 1.88990 A104 1.86826 -0.00154 0.00002 0.00004 0.00006 1.86833 A105 1.91093 0.00029 -0.00000 0.00006 0.00006 1.91099 A106 1.88589 -0.00067 0.00020 0.00001 0.00020 1.88609 A107 1.93944 0.00006 0.00028 0.00013 0.00041 1.93984 A108 1.95626 0.00102 -0.00029 0.00001 -0.00028 1.95598 A109 1.88792 -0.00023 0.00022 0.00007 0.00029 1.88820 A110 1.94835 -0.00086 -0.00013 -0.00000 -0.00014 1.94821 A111 1.89319 0.00020 -0.00027 0.00000 -0.00026 1.89293 A112 1.83361 -0.00021 0.00019 -0.00022 -0.00003 1.83358 A113 1.93306 0.00045 0.00013 0.00009 0.00021 1.93327 A114 1.86514 -0.00181 0.00029 0.00003 0.00033 1.86547 A115 1.92326 0.00052 0.00012 0.00001 0.00013 1.92340 A116 1.92454 0.00166 -0.00012 -0.00007 -0.00019 1.92435 A117 1.90394 -0.00049 -0.00034 -0.00018 -0.00052 1.90342 A118 1.91372 -0.00034 -0.00006 0.00012 0.00005 1.91376 A119 1.90980 -0.00086 0.00024 0.00011 0.00034 1.91014 A120 1.93556 -0.00035 -0.00060 -0.00018 -0.00078 1.93479 A121 1.89397 0.00025 0.00025 0.00012 0.00038 1.89435 A122 1.97835 0.00139 -0.00039 -0.00002 -0.00041 1.97794 A123 1.90720 0.00025 0.00015 -0.00008 0.00007 1.90727 A124 1.83599 -0.00069 0.00039 0.00005 0.00044 1.83643 A125 1.83585 -0.00011 0.00018 0.00008 0.00026 1.83611 A126 1.90099 0.00026 -0.00004 -0.00002 -0.00006 1.90094 A127 1.95114 0.00313 -0.00019 0.00015 -0.00004 1.95110 A128 2.02308 0.00036 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-0.00132 -1.04408 D233 1.13594 -0.00050 -0.00280 -0.00077 -0.00357 1.13238 D234 -3.07351 0.00003 -0.00111 -0.00024 -0.00134 -3.07486 D235 1.40929 0.00031 -0.00363 -0.00194 -0.00557 1.40372 D236 -0.74697 0.00067 -0.00319 -0.00193 -0.00512 -0.75208 D237 -2.82964 0.00004 -0.00341 -0.00185 -0.00526 -2.83491 D238 -0.99264 0.00069 -0.00041 0.00031 -0.00009 -0.99273 D239 1.11046 -0.00017 -0.00016 0.00033 0.00017 1.11063 D240 -3.07952 0.00017 -0.00027 0.00027 -0.00000 -3.07953 D241 3.05739 -0.00089 -0.00304 -0.00109 -0.00413 3.05327 D242 0.98114 -0.00005 -0.00330 -0.00116 -0.00446 0.97668 D243 -1.12098 0.00003 -0.00318 -0.00113 -0.00431 -1.12529 D244 0.88419 -0.00019 0.00008 -0.00042 -0.00034 0.88385 D245 -1.28980 0.00034 -0.00011 -0.00043 -0.00054 -1.29033 D246 2.91802 0.00005 0.00003 -0.00043 -0.00040 2.91762 D247 3.07472 0.00063 -0.00014 -0.00050 -0.00063 3.07409 D248 0.90073 0.00116 -0.00033 -0.00051 -0.00083 0.89990 D249 -1.17463 0.00086 -0.00018 -0.00051 -0.00069 -1.17533 D250 -1.17125 -0.00049 0.00016 -0.00067 -0.00050 -1.17175 D251 2.93795 0.00004 -0.00003 -0.00067 -0.00070 2.93724 D252 0.86258 -0.00026 0.00012 -0.00068 -0.00056 0.86202 D253 1.58613 -0.00175 0.00204 0.00034 0.00238 1.58851 D254 -0.59668 -0.00119 0.00200 0.00038 0.00239 -0.59429 D255 -2.62186 -0.00131 0.00201 0.00043 0.00243 -2.61943 D256 1.86317 -0.00056 0.01979 0.00483 0.02462 1.88778 D257 -0.27846 -0.00044 0.02052 0.00519 0.02571 -0.25275 D258 -2.35970 -0.00107 0.02001 0.00489 0.02490 -2.33480 D259 -2.95084 0.00026 -0.00361 0.00031 -0.00330 -2.95414 D260 -0.85059 -0.00080 -0.00340 0.00037 -0.00304 -0.85362 D261 1.25559 0.00041 -0.00357 0.00029 -0.00328 1.25231 D262 1.04040 0.00021 0.00024 -0.00038 -0.00014 1.04026 D263 -3.07768 0.00036 0.00037 -0.00036 0.00002 -3.07767 D264 -1.00149 0.00043 0.00024 -0.00030 -0.00006 -1.00155 Item Value Threshold Converged? Maximum Force 0.005928 0.002500 NO RMS Force 0.000980 0.001667 YES Maximum Displacement 0.028043 0.010000 NO RMS Displacement 0.005879 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080937 0.754873 -1.597269 2 6 0 0.731475 -0.560393 -1.485987 3 8 0 -0.877480 0.778978 -0.403067 4 6 0 0.800017 2.008514 -1.701791 5 8 0 1.982970 -0.560699 -2.200012 6 6 0 0.034956 -1.775858 -2.109100 7 6 0 -1.924332 1.696230 -0.321239 8 6 0 2.072377 1.807869 -2.526507 9 8 0 0.021377 3.057187 -2.289268 10 6 0 2.815678 0.558765 -2.066842 11 8 0 -1.275765 -2.018444 -1.620493 12 8 0 -2.946022 0.994442 0.387433 13 6 0 -1.530695 3.008175 0.423621 14 8 0 2.876637 2.983796 -2.462316 15 8 0 3.226868 0.816039 -0.728097 16 6 0 -1.487614 -3.219973 -0.938301 17 6 0 -4.192493 1.677761 0.553750 18 6 0 -2.695725 3.510617 1.272703 19 8 0 -0.383319 2.790341 1.238268 20 6 0 4.032135 -0.186632 -0.088071 21 8 0 -1.216059 -3.155781 0.452249 22 6 0 -2.954185 -3.621391 -1.160777 23 6 0 -4.020343 3.209056 0.585573 24 6 0 -5.233341 1.207023 -0.460219 25 8 0 -2.514737 4.901339 1.492036 26 6 0 3.780631 -0.057703 1.425949 27 6 0 5.517979 0.031380 -0.409681 28 6 0 -2.040085 -2.260032 1.227069 29 6 0 -3.836369 -2.586649 -0.468072 30 8 0 -3.234454 -3.709186 -2.541628 31 8 0 -5.044776 3.832695 1.365734 32 8 0 -5.702094 -0.072641 -0.046642 33 8 0 4.650443 -0.954426 2.143344 34 6 0 2.355978 -0.384875 1.848565 35 6 0 6.412185 -0.871990 0.458048 36 8 0 5.795092 -0.133030 -1.797916 37 6 0 -3.540438 -2.588140 1.032904 38 6 0 -1.646292 -2.444474 2.678575 39 8 0 -5.224255 -2.808803 -0.775353 40 6 0 6.022685 -0.771827 1.936401 41 8 0 1.992464 -1.658261 1.344080 42 8 0 7.787819 -0.598049 0.256719 43 8 0 -4.369802 -1.715136 1.772544 44 8 0 -0.354347 -1.860326 2.908033 45 8 0 6.497896 0.490820 2.386438 46 1 0 -0.740030 0.727319 -2.478008 47 1 0 0.927686 -0.750547 -0.429231 48 1 0 1.092563 2.282828 -0.681980 49 1 0 0.676001 -2.649117 -1.942326 50 1 0 -0.039310 -1.612731 -3.192180 51 1 0 -2.278267 1.962955 -1.331002 52 1 0 1.808221 1.677422 -3.580809 53 1 0 0.641454 3.798273 -2.403725 54 1 0 3.689303 0.348120 -2.687307 55 1 0 -1.312275 3.761885 -0.342397 56 1 0 3.366902 2.918298 -1.623779 57 1 0 -0.813324 -4.000862 -1.310263 58 1 0 -4.548218 1.386901 1.548368 59 1 0 -2.678513 2.961066 2.227412 60 1 0 -0.216257 3.638550 1.682005 61 1 0 3.706090 -1.180286 -0.414915 62 1 0 -3.100511 -4.600847 -0.671322 63 1 0 -4.010917 3.640083 -0.428229 64 1 0 -4.785880 1.171533 -1.462664 65 1 0 -6.074869 1.919687 -0.490922 66 1 0 -3.337014 5.207925 1.911585 67 1 0 3.995300 0.978567 1.724260 68 1 0 5.765176 1.075960 -0.191961 69 1 0 -1.858797 -1.222773 0.925146 70 1 0 -3.605353 -1.601099 -0.880466 71 1 0 -4.200772 -3.622833 -2.611748 72 1 0 -5.814735 3.994337 0.801175 73 1 0 -5.952834 -0.625528 -0.802391 74 1 0 2.320410 -0.366198 2.948602 75 1 0 1.688813 0.407543 1.480471 76 1 0 6.240429 -1.919207 0.166104 77 1 0 5.778648 -1.084048 -1.996606 78 1 0 -3.714539 -3.610707 1.414053 79 1 0 -1.631037 -3.518042 2.913442 80 1 0 -2.397100 -1.948290 3.304703 81 1 0 -5.541851 -3.524612 -0.197917 82 1 0 6.503071 -1.577522 2.506880 83 1 0 1.104725 -1.866290 1.704427 84 1 0 8.044660 0.073747 0.906932 85 1 0 -4.819544 -1.107341 1.149922 86 1 0 -0.055695 -2.139260 3.786550 87 1 0 6.311065 0.546366 3.337591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1019197 0.0470790 0.0409514 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6955.4684138932 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33455704 A.U. after 9 cycles Convg = 0.4417D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005828839 RMS 0.000970781 Step number 95 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 7.20D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00054 0.00133 0.00190 0.00252 0.00284 Eigenvalues --- 0.00329 0.00365 0.00429 0.00461 0.00504 Eigenvalues --- 0.00518 0.00582 0.00603 0.00676 0.00763 Eigenvalues --- 0.00876 0.00962 0.00991 0.01059 0.01132 Eigenvalues --- 0.01152 0.01227 0.01288 0.01319 0.01335 Eigenvalues --- 0.01415 0.01473 0.01508 0.01689 0.01766 Eigenvalues --- 0.02175 0.02402 0.02575 0.02699 0.02923 Eigenvalues --- 0.03007 0.03074 0.03137 0.03289 0.03406 Eigenvalues --- 0.03450 0.03859 0.04255 0.04310 0.04378 Eigenvalues --- 0.04487 0.04518 0.04536 0.04623 0.04662 Eigenvalues --- 0.04693 0.04776 0.04801 0.04847 0.04907 Eigenvalues --- 0.04942 0.04992 0.05065 0.05113 0.05200 Eigenvalues --- 0.05243 0.05274 0.05287 0.05450 0.05558 Eigenvalues --- 0.05642 0.05672 0.05772 0.05817 0.05864 Eigenvalues --- 0.05972 0.05986 0.06066 0.06103 0.06219 Eigenvalues --- 0.06295 0.06380 0.06482 0.06488 0.06558 Eigenvalues --- 0.06669 0.06745 0.06820 0.06918 0.06970 Eigenvalues --- 0.07036 0.07118 0.07145 0.07280 0.07298 Eigenvalues --- 0.07383 0.07574 0.07605 0.07778 0.08183 Eigenvalues --- 0.08314 0.08645 0.08972 0.09079 0.09292 Eigenvalues --- 0.09746 0.10161 0.10439 0.10756 0.10891 Eigenvalues --- 0.11154 0.11268 0.11378 0.11535 0.11699 Eigenvalues --- 0.11925 0.12564 0.13171 0.13521 0.13793 Eigenvalues --- 0.13876 0.14011 0.14624 0.14909 0.15374 Eigenvalues --- 0.15890 0.15984 0.16017 0.16034 0.16036 Eigenvalues --- 0.16090 0.16109 0.16173 0.16335 0.16434 Eigenvalues --- 0.16544 0.16626 0.16738 0.16989 0.17079 Eigenvalues --- 0.17260 0.17583 0.17771 0.18075 0.18547 Eigenvalues --- 0.18760 0.18998 0.19350 0.19558 0.19770 Eigenvalues --- 0.19981 0.20131 0.20219 0.20869 0.21121 Eigenvalues --- 0.21416 0.22015 0.22383 0.22386 0.23360 Eigenvalues --- 0.23920 0.24555 0.25324 0.25648 0.26112 Eigenvalues --- 0.26189 0.26488 0.26725 0.26951 0.27014 Eigenvalues --- 0.27125 0.27149 0.27365 0.27697 0.27834 Eigenvalues --- 0.27856 0.28213 0.28606 0.28978 0.29117 Eigenvalues --- 0.29557 0.31510 0.31824 0.33856 0.33988 Eigenvalues --- 0.34174 0.34212 0.34252 0.34264 0.34293 Eigenvalues --- 0.34319 0.34325 0.34331 0.34371 0.34396 Eigenvalues --- 0.34420 0.34431 0.34445 0.34478 0.34524 Eigenvalues --- 0.34544 0.34569 0.34604 0.34617 0.34641 Eigenvalues --- 0.34677 0.34732 0.34800 0.34868 0.34913 Eigenvalues --- 0.35232 0.35953 0.36856 0.37378 0.37649 Eigenvalues --- 0.38030 0.38134 0.38501 0.38734 0.39047 Eigenvalues --- 0.39149 0.39548 0.39987 0.40627 0.41041 Eigenvalues --- 0.41062 0.41265 0.41410 0.41710 0.41718 Eigenvalues --- 0.42027 0.42117 0.42274 0.42657 0.42918 Eigenvalues --- 0.43397 0.44633 0.46247 0.48822 0.49902 Eigenvalues --- 0.51038 0.51101 0.51108 0.51210 0.51276 Eigenvalues --- 0.51360 0.51385 0.51423 0.51478 0.51495 Eigenvalues --- 0.51707 0.51981 0.53790 0.54397 0.67633 Eigenvalues --- 0.80733 2.42591 4.99971 9.672531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000006420.04297 Cosine: 0.558 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.06052 0.14407 0.07612 -0.00789 -0.59990 DIIS coeff's: 0.32707 Cosine: 0.803 > 0.620 Length: 0.951 GDIIS step was calculated using 6 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00329934 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92897 0.00088 0.00001 -0.00008 -0.00007 2.92889 R2 2.71304 -0.00071 0.00001 -0.00008 -0.00007 2.71298 R3 2.90221 0.00026 -0.00016 -0.00013 -0.00029 2.90192 R4 2.07944 0.00035 -0.00003 0.00002 -0.00001 2.07943 R5 2.72283 -0.00058 0.00001 -0.00005 -0.00004 2.72279 R6 2.89736 0.00058 -0.00006 -0.00002 -0.00008 2.89729 R7 2.06265 0.00026 -0.00002 0.00001 -0.00001 2.06264 R8 2.63476 -0.00016 0.00003 0.00006 0.00010 2.63486 R9 2.89030 -0.00061 -0.00001 0.00012 0.00011 2.89041 R10 2.70642 -0.00039 0.00005 -0.00017 -0.00012 2.70629 R11 2.07082 0.00039 -0.00000 0.00006 0.00005 2.07087 R12 2.64854 0.00106 -0.00014 0.00011 -0.00003 2.64851 R13 2.68286 -0.00108 0.00003 0.00001 0.00004 2.68290 R14 2.07124 0.00014 -0.00001 -0.00001 -0.00002 2.07122 R15 2.07456 0.00007 0.00002 0.00000 0.00002 2.07458 R16 2.69812 0.00069 0.00007 -0.00003 0.00004 2.69816 R17 2.94638 0.00015 0.00011 0.00000 0.00011 2.94649 R18 2.08387 -0.00031 -0.00004 0.00004 -0.00000 2.08387 R19 2.88086 -0.00158 0.00003 -0.00008 -0.00005 2.88081 R20 2.69494 -0.00055 -0.00001 0.00010 0.00009 2.69503 R21 2.06866 0.00020 -0.00002 -0.00000 -0.00002 2.06864 R22 1.83878 0.00017 0.00001 0.00008 0.00009 1.83887 R23 2.69079 0.00090 0.00029 -0.00013 0.00017 2.69096 R24 2.06367 -0.00041 -0.00002 0.00001 -0.00001 2.06366 R25 2.64152 0.00174 -0.00008 -0.00009 -0.00016 2.64136 R26 2.70454 0.00086 -0.00006 0.00014 0.00008 2.70462 R27 2.88496 0.00077 -0.00013 0.00000 -0.00013 2.88484 R28 2.69084 -0.00020 0.00005 -0.00003 0.00002 2.69085 R29 2.07231 0.00028 0.00002 -0.00001 0.00000 2.07231 R30 1.83974 -0.00006 0.00003 0.00000 0.00003 1.83976 R31 2.71453 0.00050 0.00005 -0.00001 0.00004 2.71457 R32 2.68014 -0.00214 0.00003 0.00005 0.00009 2.68023 R33 2.90395 0.00006 -0.00015 -0.00000 -0.00015 2.90380 R34 2.07251 -0.00020 0.00000 -0.00002 -0.00002 2.07250 R35 2.91258 -0.00042 -0.00000 -0.00017 -0.00017 2.91241 R36 2.88646 -0.00033 0.00005 0.00012 0.00017 2.88663 R37 2.07044 0.00034 0.00001 -0.00000 0.00001 2.07045 R38 2.87692 0.00073 -0.00004 -0.00008 -0.00012 2.87680 R39 2.68246 0.00010 -0.00000 -0.00002 -0.00002 2.68243 R40 2.08194 -0.00023 0.00002 0.00002 0.00004 2.08198 R41 1.83632 -0.00012 0.00003 -0.00002 0.00002 1.83633 R42 2.91050 0.00131 0.00000 -0.00001 -0.00000 2.91050 R43 2.90225 0.00145 0.00000 -0.00008 -0.00008 2.90217 R44 2.07050 0.00016 -0.00001 0.00003 0.00002 2.07052 R45 2.72654 -0.00151 -0.00002 0.00002 0.00000 2.72654 R46 2.88379 0.00088 -0.00005 -0.00001 -0.00006 2.88373 R47 2.66780 0.00007 0.00003 -0.00001 0.00002 2.66782 R48 2.08754 -0.00013 0.00001 -0.00003 -0.00001 2.08752 R49 2.70372 -0.00011 0.00000 0.00003 0.00003 2.70375 R50 2.08185 -0.00025 -0.00000 -0.00000 -0.00001 2.08184 R51 2.69133 0.00023 0.00014 0.00011 0.00025 2.69158 R52 2.07558 0.00011 -0.00002 -0.00004 -0.00007 2.07552 R53 2.08471 -0.00051 -0.00003 -0.00004 -0.00008 2.08463 R54 1.83815 -0.00004 0.00002 -0.00000 0.00001 1.83816 R55 2.72235 -0.00038 0.00005 -0.00007 -0.00002 2.72232 R56 2.87542 0.00027 0.00005 -0.00003 0.00002 2.87544 R57 2.07778 0.00005 -0.00003 0.00002 -0.00001 2.07776 R58 2.90836 0.00026 0.00003 0.00006 0.00009 2.90845 R59 2.69312 -0.00043 0.00001 0.00004 0.00005 2.69317 R60 2.06980 0.00014 -0.00002 -0.00002 -0.00003 2.06976 R61 2.92536 0.00054 -0.00005 0.00001 -0.00004 2.92533 R62 2.86339 -0.00074 0.00004 -0.00003 0.00001 2.86340 R63 2.07003 -0.00034 -0.00003 -0.00000 -0.00003 2.07000 R64 2.89104 0.00087 -0.00002 0.00001 -0.00001 2.89103 R65 2.71884 0.00094 0.00018 0.00021 0.00038 2.71923 R66 2.06555 -0.00024 0.00002 -0.00002 -0.00001 2.06555 R67 1.83813 0.00008 -0.00001 -0.00002 -0.00003 1.83810 R68 1.82991 -0.00008 -0.00001 -0.00000 -0.00001 1.82989 R69 1.83188 0.00040 0.00004 0.00008 0.00013 1.83200 R70 2.64509 -0.00037 -0.00010 0.00013 0.00004 2.64513 R71 2.67792 -0.00104 0.00000 -0.00002 -0.00002 2.67790 R72 2.08015 0.00023 0.00000 -0.00003 -0.00003 2.08013 R73 2.07743 -0.00010 -0.00000 0.00004 0.00003 2.07747 R74 2.89521 0.00060 -0.00001 -0.00001 -0.00002 2.89519 R75 2.67778 -0.00310 -0.00001 0.00001 0.00000 2.67778 R76 2.07990 -0.00076 -0.00000 -0.00002 -0.00002 2.07988 R77 1.83623 -0.00017 0.00000 0.00003 0.00003 1.83626 R78 2.67050 -0.00127 0.00008 -0.00005 0.00003 2.67053 R79 2.08832 0.00036 0.00011 0.00008 0.00019 2.08851 R80 2.71424 -0.00105 -0.00004 0.00008 0.00004 2.71428 R81 2.07693 0.00027 0.00002 -0.00001 0.00000 2.07693 R82 2.07177 0.00014 -0.00002 0.00000 -0.00002 2.07176 R83 1.83866 -0.00082 0.00004 0.00001 0.00005 1.83871 R84 2.68756 0.00047 0.00014 -0.00013 0.00001 2.68757 R85 2.07471 -0.00032 -0.00001 0.00001 -0.00001 2.07470 R86 1.85271 -0.00037 -0.00001 0.00000 -0.00001 1.85270 R87 1.83221 0.00223 -0.00001 -0.00001 -0.00002 1.83219 R88 1.85091 0.00009 0.00001 0.00007 0.00008 1.85099 R89 1.83098 -0.00016 0.00000 -0.00002 -0.00001 1.83096 R90 1.83477 -0.00030 0.00000 -0.00001 -0.00001 1.83476 A1 1.81867 0.00261 -0.00010 0.00004 -0.00006 1.81860 A2 1.97895 -0.00016 -0.00017 -0.00029 -0.00046 1.97849 A3 1.92855 -0.00023 0.00007 0.00005 0.00013 1.92867 A4 1.94031 -0.00201 -0.00006 0.00008 0.00001 1.94032 A5 1.91120 0.00013 0.00007 0.00001 0.00008 1.91128 A6 1.88551 -0.00029 0.00019 0.00011 0.00030 1.88581 A7 2.00410 -0.00067 0.00009 -0.00024 -0.00015 2.00395 A8 1.98824 -0.00028 0.00003 0.00011 0.00014 1.98838 A9 1.88764 0.00064 -0.00007 -0.00004 -0.00010 1.88754 A10 1.76503 -0.00050 0.00002 0.00035 0.00037 1.76540 A11 1.90033 -0.00024 -0.00004 0.00015 0.00011 1.90045 A12 1.91455 0.00105 -0.00003 -0.00033 -0.00036 1.91419 A13 2.06740 -0.00545 -0.00000 0.00012 0.00012 2.06752 A14 1.98975 0.00011 0.00015 0.00001 0.00016 1.98990 A15 1.88995 -0.00034 -0.00015 0.00008 -0.00007 1.88987 A16 1.86935 0.00028 0.00001 -0.00000 0.00000 1.86935 A17 1.90408 -0.00042 -0.00010 -0.00026 -0.00036 1.90372 A18 1.88869 0.00037 -0.00006 0.00006 0.00000 1.88869 A19 1.92153 0.00002 0.00015 0.00014 0.00029 1.92183 A20 2.05872 0.00069 0.00006 -0.00028 -0.00022 2.05851 A21 1.99874 -0.00019 -0.00011 -0.00037 -0.00048 1.99826 A22 1.87976 0.00118 0.00011 0.00002 0.00012 1.87989 A23 1.89008 -0.00153 -0.00019 0.00028 0.00009 1.89017 A24 1.92993 -0.00081 0.00009 0.00001 0.00010 1.93003 A25 1.87809 0.00133 0.00009 0.00008 0.00017 1.87826 A26 1.88396 -0.00002 0.00000 0.00002 0.00002 1.88398 A27 1.81630 0.00186 -0.00015 -0.00018 -0.00033 1.81597 A28 1.97365 -0.00086 -0.00024 -0.00011 -0.00034 1.97331 A29 1.92450 -0.00043 0.00004 -0.00000 0.00003 1.92453 A30 1.93599 -0.00030 0.00028 0.00022 0.00050 1.93649 A31 1.92166 0.00011 0.00000 0.00006 0.00007 1.92173 A32 1.89121 -0.00031 0.00007 0.00000 0.00007 1.89128 A33 1.92892 0.00013 0.00006 0.00024 0.00030 1.92921 A34 1.91421 -0.00003 -0.00015 -0.00014 -0.00029 1.91392 A35 1.91156 -0.00034 0.00001 -0.00012 -0.00011 1.91145 A36 1.96826 -0.00030 -0.00008 0.00002 -0.00006 1.96820 A37 1.88643 0.00020 0.00012 -0.00000 0.00012 1.88654 A38 1.85219 0.00034 0.00005 -0.00001 0.00004 1.85223 A39 1.83326 -0.00032 -0.00029 -0.00037 -0.00066 1.83261 A40 1.91359 -0.00055 0.00016 -0.00007 0.00009 1.91368 A41 1.98802 0.00350 -0.00010 -0.00002 -0.00012 1.98789 A42 1.84133 -0.00046 0.00009 -0.00001 0.00008 1.84141 A43 1.85068 -0.00328 -0.00006 0.00014 0.00008 1.85076 A44 1.95712 0.00047 0.00007 -0.00009 -0.00001 1.95711 A45 1.91561 0.00045 -0.00015 0.00004 -0.00011 1.91549 A46 2.04290 -0.00395 -0.00012 0.00012 0.00001 2.04290 A47 2.03334 -0.00042 0.00049 0.00044 0.00093 2.03427 A48 1.92833 0.00013 0.00017 0.00010 0.00027 1.92860 A49 1.92626 -0.00033 0.00007 0.00002 0.00010 1.92636 A50 1.87015 0.00012 -0.00011 -0.00009 -0.00020 1.86995 A51 1.92524 0.00086 -0.00006 0.00000 -0.00006 1.92518 A52 1.89051 -0.00069 0.00002 -0.00005 -0.00003 1.89048 A53 1.92228 -0.00013 -0.00009 0.00001 -0.00008 1.92220 A54 1.84138 -0.00049 -0.00015 0.00011 -0.00005 1.84134 A55 2.04280 0.00583 -0.00005 -0.00002 -0.00007 2.04273 A56 1.99388 0.00001 -0.00016 -0.00004 -0.00020 1.99368 A57 1.87394 0.00040 0.00003 -0.00010 -0.00006 1.87388 A58 1.93192 -0.00071 0.00015 0.00017 0.00032 1.93224 A59 1.91399 0.00055 -0.00010 -0.00020 -0.00030 1.91369 A60 1.82041 -0.00057 0.00007 0.00006 0.00013 1.82054 A61 1.93015 0.00033 0.00000 0.00012 0.00012 1.93027 A62 1.96003 0.00038 0.00005 -0.00000 0.00005 1.96008 A63 1.94894 -0.00265 0.00024 0.00002 0.00026 1.94920 A64 1.83539 0.00100 0.00003 0.00004 0.00007 1.83546 A65 1.97796 0.00261 -0.00025 0.00017 -0.00009 1.97788 A66 1.85592 -0.00104 -0.00003 -0.00012 -0.00015 1.85577 A67 1.87504 -0.00037 -0.00004 -0.00013 -0.00017 1.87487 A68 1.92598 -0.00025 -0.00013 0.00003 -0.00011 1.92588 A69 1.88712 -0.00006 0.00002 0.00005 0.00008 1.88720 A70 1.88165 0.00024 0.00002 -0.00003 -0.00000 1.88164 A71 1.95492 0.00007 0.00010 0.00003 0.00013 1.95505 A72 1.88169 0.00014 0.00003 -0.00008 -0.00005 1.88164 A73 1.93137 -0.00014 -0.00005 -0.00000 -0.00005 1.93132 A74 1.84029 -0.00007 -0.00006 -0.00001 -0.00007 1.84022 A75 1.86295 -0.00168 -0.00013 0.00002 -0.00011 1.86284 A76 1.92833 0.00158 0.00007 0.00015 0.00022 1.92855 A77 1.91059 0.00007 -0.00001 -0.00004 -0.00005 1.91054 A78 1.93045 -0.00059 0.00022 -0.00005 0.00016 1.93062 A79 1.89712 0.00111 -0.00003 -0.00005 -0.00009 1.89703 A80 1.93282 -0.00052 -0.00011 -0.00003 -0.00014 1.93268 A81 2.03227 0.00008 -0.00032 0.00009 -0.00024 2.03203 A82 1.88480 -0.00002 0.00029 -0.00021 0.00008 1.88488 A83 1.92551 -0.00003 -0.00014 -0.00004 -0.00018 1.92532 A84 1.86908 -0.00003 0.00000 0.00016 0.00016 1.86924 A85 1.95131 0.00023 -0.00006 0.00002 -0.00004 1.95127 A86 1.90022 0.00008 -0.00017 0.00009 -0.00008 1.90015 A87 1.93044 -0.00023 0.00009 -0.00002 0.00007 1.93051 A88 1.87895 -0.00037 -0.00004 -0.00011 -0.00015 1.87881 A89 1.94373 -0.00031 -0.00009 -0.00012 -0.00021 1.94352 A90 1.95053 0.00039 -0.00001 0.00014 0.00013 1.95066 A91 1.86559 0.00056 0.00008 -0.00002 0.00006 1.86565 A92 1.90753 -0.00017 0.00006 0.00009 0.00015 1.90768 A93 1.91493 -0.00010 0.00000 0.00001 0.00002 1.91495 A94 1.88433 -0.00261 0.00057 0.00042 0.00099 1.88532 A95 1.91582 0.00011 -0.00002 -0.00017 -0.00019 1.91563 A96 1.91686 0.00116 -0.00013 0.00016 0.00002 1.91688 A97 1.94991 0.00117 -0.00005 0.00002 -0.00003 1.94988 A98 1.91502 0.00025 -0.00035 -0.00039 -0.00074 1.91427 A99 1.88204 -0.00004 -0.00003 -0.00003 -0.00006 1.88198 A100 1.84176 0.00038 -0.00010 0.00001 -0.00009 1.84167 A101 1.91646 0.00019 0.00010 -0.00006 0.00004 1.91651 A102 1.99097 0.00268 -0.00010 -0.00008 -0.00018 1.99079 A103 1.88990 -0.00094 0.00004 -0.00003 0.00001 1.88992 A104 1.86833 -0.00158 -0.00009 0.00011 0.00002 1.86834 A105 1.91099 0.00031 -0.00005 0.00008 0.00002 1.91101 A106 1.88609 -0.00070 0.00009 -0.00001 0.00008 1.88617 A107 1.93984 0.00005 0.00007 0.00008 0.00015 1.94000 A108 1.95598 0.00105 -0.00005 0.00010 0.00006 1.95604 A109 1.88820 -0.00024 0.00002 0.00011 0.00012 1.88833 A110 1.94821 -0.00087 -0.00008 -0.00005 -0.00013 1.94809 A111 1.89293 0.00022 -0.00006 -0.00002 -0.00008 1.89285 A112 1.83358 -0.00022 0.00009 -0.00023 -0.00014 1.83344 A113 1.93327 0.00049 -0.00002 0.00031 0.00029 1.93356 A114 1.86547 -0.00190 0.00009 -0.00005 0.00004 1.86552 A115 1.92340 0.00054 0.00008 -0.00009 -0.00000 1.92339 A116 1.92435 0.00176 0.00008 0.00000 0.00008 1.92443 A117 1.90342 -0.00053 -0.00016 -0.00021 -0.00037 1.90305 A118 1.91376 -0.00036 -0.00007 0.00004 -0.00003 1.91374 A119 1.91014 -0.00083 0.00026 0.00012 0.00038 1.91052 A120 1.93479 -0.00036 -0.00037 -0.00018 -0.00055 1.93424 A121 1.89435 0.00024 0.00011 0.00009 0.00020 1.89454 A122 1.97794 0.00142 -0.00020 0.00010 -0.00010 1.97784 A123 1.90727 0.00023 0.00008 -0.00009 -0.00001 1.90726 A124 1.83643 -0.00070 0.00013 -0.00004 0.00009 1.83652 A125 1.83611 -0.00011 0.00005 0.00011 0.00016 1.83628 A126 1.90094 0.00027 -0.00000 -0.00001 -0.00002 1.90092 A127 1.95110 0.00311 -0.00034 0.00012 -0.00021 1.95089 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-0.00008 -0.00119 -0.00030 -0.00149 -1.04557 D233 1.13238 -0.00053 -0.00175 -0.00117 -0.00293 1.12945 D234 -3.07486 0.00003 -0.00118 -0.00044 -0.00162 -3.07648 D235 1.40372 0.00033 -0.00146 -0.00143 -0.00289 1.40083 D236 -0.75208 0.00065 -0.00136 -0.00153 -0.00289 -0.75497 D237 -2.83491 0.00003 -0.00144 -0.00144 -0.00288 -2.83779 D238 -0.99273 0.00070 -0.00010 -0.00005 -0.00015 -0.99287 D239 1.11063 -0.00017 -0.00004 -0.00006 -0.00010 1.11053 D240 -3.07953 0.00017 -0.00010 -0.00005 -0.00015 -3.07968 D241 3.05327 -0.00088 -0.00067 -0.00080 -0.00147 3.05180 D242 0.97668 -0.00004 -0.00063 -0.00096 -0.00160 0.97508 D243 -1.12529 0.00006 -0.00066 -0.00094 -0.00159 -1.12688 D244 0.88385 -0.00019 0.00006 -0.00017 -0.00011 0.88374 D245 -1.29033 0.00035 0.00002 -0.00015 -0.00013 -1.29047 D246 2.91762 0.00004 0.00011 -0.00022 -0.00010 2.91752 D247 3.07409 0.00063 0.00012 -0.00030 -0.00018 3.07391 D248 0.89990 0.00117 0.00007 -0.00028 -0.00021 0.89969 D249 -1.17533 0.00086 0.00017 -0.00035 -0.00018 -1.17550 D250 -1.17175 -0.00049 0.00007 -0.00022 -0.00015 -1.17190 D251 2.93724 0.00005 0.00003 -0.00020 -0.00017 2.93707 D252 0.86202 -0.00026 0.00012 -0.00027 -0.00014 0.86187 D253 1.58851 -0.00175 -0.00030 0.00037 0.00007 1.58859 D254 -0.59429 -0.00120 -0.00040 0.00048 0.00008 -0.59421 D255 -2.61943 -0.00132 -0.00036 0.00044 0.00008 -2.61935 D256 1.88778 -0.00063 0.00698 0.00525 0.01224 1.90002 D257 -0.25275 -0.00047 0.00715 0.00580 0.01295 -0.23980 D258 -2.33480 -0.00112 0.00698 0.00543 0.01241 -2.32240 D259 -2.95414 0.00027 -0.00295 0.00209 -0.00086 -2.95500 D260 -0.85362 -0.00082 -0.00293 0.00204 -0.00090 -0.85452 D261 1.25231 0.00044 -0.00290 0.00199 -0.00091 1.25140 D262 1.04026 0.00020 0.00067 0.00002 0.00069 1.04095 D263 -3.07767 0.00037 0.00071 0.00001 0.00072 -3.07695 D264 -1.00155 0.00043 0.00065 0.00007 0.00072 -1.00083 Item Value Threshold Converged? Maximum Force 0.005829 0.002500 NO RMS Force 0.000971 0.001667 YES Maximum Displacement 0.016899 0.010000 NO RMS Displacement 0.003301 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080505 0.758120 -1.597052 2 6 0 0.733376 -0.556256 -1.486524 3 8 0 -0.878603 0.779495 -0.403878 4 6 0 0.799517 2.012506 -1.698224 5 8 0 1.984709 -0.554619 -2.200790 6 6 0 0.038015 -1.772425 -2.109452 7 6 0 -1.927172 1.694874 -0.322175 8 6 0 2.072846 1.814730 -2.522242 9 8 0 0.020722 3.061536 -2.284698 10 6 0 2.816787 0.565022 -2.065344 11 8 0 -1.272572 -2.015438 -1.620636 12 8 0 -2.948752 0.989576 0.383200 13 6 0 -1.536527 3.005952 0.425905 14 8 0 2.876103 2.991174 -2.453970 15 8 0 3.228004 0.819505 -0.725980 16 6 0 -1.484621 -3.218258 -0.940963 17 6 0 -4.196066 1.670616 0.552868 18 6 0 -2.702761 3.504500 1.275508 19 8 0 -0.389077 2.788707 1.240622 20 6 0 4.033564 -0.184419 -0.088248 21 8 0 -1.213395 -3.156584 0.449812 22 6 0 -2.951282 -3.618700 -1.164053 23 6 0 -4.026408 3.202048 0.587040 24 6 0 -5.238307 1.200028 -0.459877 25 8 0 -2.524297 4.895010 1.498138 26 6 0 3.782497 -0.058407 1.426088 27 6 0 5.519284 0.033827 -0.410063 28 6 0 -2.036820 -2.261063 1.225535 29 6 0 -3.833131 -2.584477 -0.470217 30 8 0 -3.231257 -3.704473 -2.545102 31 8 0 -5.052401 3.822625 1.367621 32 8 0 -5.709426 -0.078652 -0.045489 33 8 0 4.652546 -0.956418 2.141558 34 6 0 2.357937 -0.386622 1.848251 35 6 0 6.413883 -0.870852 0.455980 36 8 0 5.795966 -0.128635 -1.798639 37 6 0 -3.537508 -2.587212 1.030812 38 6 0 -1.643357 -2.447361 2.676899 39 8 0 -5.221117 -2.806789 -0.777876 40 6 0 6.024738 -0.773315 1.934592 41 8 0 1.994511 -1.658915 1.340978 42 8 0 7.789398 -0.596175 0.254833 43 8 0 -4.364513 -1.712373 1.770953 44 8 0 -0.350830 -1.864675 2.906934 45 8 0 6.499943 0.488576 2.386771 46 1 0 -0.738348 0.731152 -2.478736 47 1 0 0.929929 -0.746581 -0.429868 48 1 0 1.090902 2.285007 -0.677564 49 1 0 0.679602 -2.645200 -1.942293 50 1 0 -0.036234 -1.609711 -3.192604 51 1 0 -2.279737 1.962998 -1.332046 52 1 0 1.809691 1.687066 -3.577123 53 1 0 0.639724 3.804559 -2.392663 54 1 0 3.690527 0.356229 -2.686263 55 1 0 -1.319173 3.761668 -0.338441 56 1 0 3.366428 2.923150 -1.615653 57 1 0 -0.810551 -3.998697 -1.314240 58 1 0 -4.549595 1.377604 1.547642 59 1 0 -2.685084 2.952816 2.229001 60 1 0 -0.224823 3.635942 1.687279 61 1 0 3.707282 -1.177427 -0.416846 62 1 0 -3.098268 -4.598697 -0.675895 63 1 0 -4.017140 3.634720 -0.426060 64 1 0 -4.791544 1.163225 -1.462547 65 1 0 -6.079006 1.913603 -0.490680 66 1 0 -3.347645 5.199268 1.917300 67 1 0 3.997116 0.977310 1.726322 68 1 0 5.766819 1.078038 -0.191052 69 1 0 -1.854707 -1.223624 0.924784 70 1 0 -3.602263 -1.598513 -0.881692 71 1 0 -4.197614 -3.618895 -2.615389 72 1 0 -5.821771 3.985136 0.802521 73 1 0 -5.952436 -0.634757 -0.801488 74 1 0 2.322416 -0.370366 2.948313 75 1 0 1.690652 0.406530 1.481907 76 1 0 6.242308 -1.917603 0.162298 77 1 0 5.775028 -1.079140 -1.999436 78 1 0 -3.713164 -3.609945 1.411092 79 1 0 -1.629087 -3.521174 2.910705 80 1 0 -2.393626 -1.951056 3.303563 81 1 0 -5.537899 -3.525005 -0.202943 82 1 0 6.505349 -1.579951 2.503544 83 1 0 1.107446 -1.868568 1.702032 84 1 0 8.046254 0.074517 0.906161 85 1 0 -4.822086 -1.110506 1.148211 86 1 0 -0.052778 -2.144091 3.785492 87 1 0 6.313928 0.542155 3.338194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1020269 0.0470564 0.0409437 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6955.7400399887 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2519.33455940 A.U. after 7 cycles Convg = 0.8694D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005839163 RMS 0.000984492 Step number 96 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 3.84D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00044 0.00128 0.00188 0.00252 0.00281 Eigenvalues --- 0.00329 0.00354 0.00426 0.00456 0.00518 Eigenvalues --- 0.00541 0.00592 0.00609 0.00675 0.00759 Eigenvalues --- 0.00878 0.00963 0.01005 0.01093 0.01131 Eigenvalues --- 0.01161 0.01238 0.01291 0.01321 0.01336 Eigenvalues --- 0.01407 0.01472 0.01510 0.01642 0.01765 Eigenvalues --- 0.02187 0.02400 0.02565 0.02697 0.02915 Eigenvalues --- 0.03007 0.03071 0.03147 0.03280 0.03409 Eigenvalues --- 0.03451 0.03868 0.04257 0.04326 0.04384 Eigenvalues --- 0.04490 0.04519 0.04546 0.04624 0.04662 Eigenvalues --- 0.04692 0.04769 0.04804 0.04847 0.04906 Eigenvalues --- 0.04941 0.04995 0.05062 0.05107 0.05199 Eigenvalues --- 0.05240 0.05274 0.05287 0.05442 0.05548 Eigenvalues --- 0.05643 0.05671 0.05769 0.05815 0.05850 Eigenvalues --- 0.05971 0.05979 0.06067 0.06106 0.06219 Eigenvalues --- 0.06298 0.06379 0.06474 0.06488 0.06556 Eigenvalues --- 0.06668 0.06729 0.06811 0.06917 0.06975 Eigenvalues --- 0.07032 0.07119 0.07141 0.07277 0.07294 Eigenvalues --- 0.07378 0.07544 0.07592 0.07780 0.08180 Eigenvalues --- 0.08308 0.08648 0.08967 0.09078 0.09291 Eigenvalues --- 0.09711 0.10157 0.10429 0.10723 0.10884 Eigenvalues --- 0.11155 0.11249 0.11382 0.11422 0.11693 Eigenvalues --- 0.11908 0.12529 0.13180 0.13549 0.13785 Eigenvalues --- 0.13869 0.14020 0.14534 0.14914 0.15372 Eigenvalues --- 0.15891 0.15986 0.16018 0.16034 0.16037 Eigenvalues --- 0.16086 0.16113 0.16177 0.16328 0.16438 Eigenvalues --- 0.16569 0.16621 0.16727 0.17001 0.17060 Eigenvalues --- 0.17280 0.17583 0.17786 0.18051 0.18536 Eigenvalues --- 0.18635 0.18999 0.19324 0.19620 0.19774 Eigenvalues --- 0.19982 0.20132 0.20220 0.20756 0.21107 Eigenvalues --- 0.21397 0.21920 0.22384 0.22489 0.23415 Eigenvalues --- 0.23901 0.24538 0.25313 0.25643 0.26119 Eigenvalues --- 0.26166 0.26484 0.26724 0.26935 0.27013 Eigenvalues --- 0.27124 0.27158 0.27265 0.27716 0.27847 Eigenvalues --- 0.27880 0.28213 0.28580 0.28958 0.29134 Eigenvalues --- 0.29500 0.31470 0.31805 0.33859 0.33975 Eigenvalues --- 0.34173 0.34209 0.34252 0.34264 0.34293 Eigenvalues --- 0.34319 0.34323 0.34334 0.34371 0.34396 Eigenvalues --- 0.34419 0.34430 0.34445 0.34469 0.34526 Eigenvalues --- 0.34546 0.34575 0.34603 0.34618 0.34641 Eigenvalues --- 0.34676 0.34734 0.34798 0.34860 0.34913 Eigenvalues --- 0.35232 0.35884 0.36851 0.37176 0.37591 Eigenvalues --- 0.38009 0.38092 0.38490 0.38710 0.39052 Eigenvalues --- 0.39206 0.39455 0.39988 0.40597 0.41025 Eigenvalues --- 0.41090 0.41237 0.41398 0.41468 0.41733 Eigenvalues --- 0.42005 0.42118 0.42259 0.42466 0.42846 Eigenvalues --- 0.43388 0.44293 0.46278 0.48821 0.49989 Eigenvalues --- 0.50991 0.51040 0.51102 0.51189 0.51254 Eigenvalues --- 0.51352 0.51386 0.51425 0.51478 0.51503 Eigenvalues --- 0.51711 0.51969 0.53940 0.54390 0.67578 Eigenvalues --- 0.80993 2.41073 5.06512 8.421761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000004540.85308 DIIS coeff's: 1.48822 0.21334 -1.34168 0.16498 -0.01805 DIIS coeff's: 0.74707 0.09000 -0.44519 0.09214 -0.09915 DIIS coeff's: -0.10105 0.07464 0.31537 -0.15376 0.08653 DIIS coeff's: 0.00533 -0.27942 0.02086 0.19330 -0.05677 DIIS coeff's: 0.00054 -0.01601 0.00847 -0.00406 0.01590 DIIS coeff's: -0.01150 -0.00147 0.01142 Cosine: 0.803 > 0.000 Length: 2.024 GDIIS step was calculated using 28 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00388959 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92889 0.00096 -0.00003 -0.00002 -0.00005 2.92885 R2 2.71298 -0.00071 -0.00012 -0.00004 -0.00016 2.71282 R3 2.90192 0.00032 0.00009 -0.00009 -0.00000 2.90192 R4 2.07943 0.00036 0.00000 0.00003 0.00003 2.07946 R5 2.72279 -0.00060 -0.00007 0.00000 -0.00007 2.72272 R6 2.89729 0.00060 -0.00001 -0.00001 -0.00002 2.89726 R7 2.06264 0.00027 0.00005 0.00001 0.00006 2.06271 R8 2.63486 -0.00015 0.00008 0.00001 0.00010 2.63495 R9 2.89041 -0.00060 0.00005 0.00003 0.00008 2.89049 R10 2.70629 -0.00031 -0.00029 0.00001 -0.00028 2.70601 R11 2.07087 0.00037 0.00003 0.00001 0.00004 2.07091 R12 2.64851 0.00107 0.00016 0.00008 0.00024 2.64875 R13 2.68290 -0.00109 -0.00006 -0.00003 -0.00009 2.68281 R14 2.07122 0.00014 0.00004 -0.00001 0.00003 2.07125 R15 2.07458 0.00007 -0.00000 0.00000 -0.00000 2.07458 R16 2.69816 0.00070 -0.00015 0.00001 -0.00014 2.69802 R17 2.94649 0.00016 0.00010 0.00000 0.00010 2.94659 R18 2.08387 -0.00032 -0.00001 0.00000 -0.00000 2.08387 R19 2.88081 -0.00161 0.00005 -0.00006 -0.00001 2.88080 R20 2.69503 -0.00056 0.00009 0.00004 0.00013 2.69516 R21 2.06864 0.00020 0.00001 -0.00000 0.00001 2.06865 R22 1.83887 0.00012 0.00013 -0.00004 0.00009 1.83896 R23 2.69096 0.00087 -0.00033 -0.00005 -0.00038 2.69057 R24 2.06366 -0.00041 0.00005 -0.00002 0.00003 2.06369 R25 2.64136 0.00181 -0.00014 -0.00004 -0.00019 2.64117 R26 2.70462 0.00089 0.00026 -0.00002 0.00024 2.70486 R27 2.88484 0.00075 0.00004 -0.00003 0.00001 2.88484 R28 2.69085 -0.00021 -0.00014 0.00005 -0.00009 2.69076 R29 2.07231 0.00028 0.00002 -0.00000 0.00002 2.07233 R30 1.83976 -0.00007 -0.00005 0.00001 -0.00004 1.83973 R31 2.71457 0.00050 -0.00004 0.00002 -0.00002 2.71455 R32 2.68023 -0.00216 0.00013 -0.00006 0.00007 2.68030 R33 2.90380 0.00006 -0.00003 0.00000 -0.00002 2.90378 R34 2.07250 -0.00020 -0.00002 0.00001 -0.00001 2.07249 R35 2.91241 -0.00043 -0.00024 -0.00001 -0.00026 2.91215 R36 2.88663 -0.00032 0.00011 0.00005 0.00015 2.88678 R37 2.07045 0.00034 -0.00003 0.00000 -0.00003 2.07042 R38 2.87680 0.00073 0.00001 -0.00007 -0.00006 2.87674 R39 2.68243 0.00010 -0.00008 0.00005 -0.00003 2.68240 R40 2.08198 -0.00023 -0.00001 0.00001 0.00000 2.08198 R41 1.83633 -0.00012 -0.00001 -0.00002 -0.00003 1.83630 R42 2.91050 0.00132 0.00006 0.00001 0.00007 2.91057 R43 2.90217 0.00146 -0.00023 0.00014 -0.00008 2.90208 R44 2.07052 0.00016 0.00006 -0.00003 0.00003 2.07055 R45 2.72654 -0.00155 0.00004 -0.00005 -0.00001 2.72653 R46 2.88373 0.00088 0.00001 -0.00000 0.00001 2.88374 R47 2.66782 0.00007 0.00003 -0.00003 -0.00001 2.66782 R48 2.08752 -0.00013 -0.00002 -0.00001 -0.00003 2.08749 R49 2.70375 -0.00012 0.00014 -0.00004 0.00009 2.70385 R50 2.08184 -0.00025 -0.00002 0.00001 -0.00001 2.08184 R51 2.69158 0.00023 0.00011 0.00004 0.00015 2.69173 R52 2.07552 0.00010 -0.00002 0.00000 -0.00002 2.07550 R53 2.08463 -0.00051 -0.00003 -0.00004 -0.00007 2.08456 R54 1.83816 -0.00004 -0.00001 -0.00000 -0.00002 1.83814 R55 2.72232 -0.00039 -0.00014 -0.00003 -0.00017 2.72215 R56 2.87544 0.00027 -0.00001 -0.00002 -0.00003 2.87541 R57 2.07776 0.00005 0.00004 -0.00001 0.00003 2.07780 R58 2.90845 0.00026 0.00005 0.00001 0.00006 2.90851 R59 2.69317 -0.00044 0.00019 -0.00008 0.00012 2.69328 R60 2.06976 0.00014 0.00001 -0.00002 -0.00001 2.06975 R61 2.92533 0.00054 0.00009 -0.00005 0.00004 2.92537 R62 2.86340 -0.00075 -0.00003 -0.00004 -0.00007 2.86333 R63 2.07000 -0.00035 -0.00007 -0.00000 -0.00007 2.06993 R64 2.89103 0.00089 0.00003 -0.00003 0.00001 2.89103 R65 2.71923 0.00093 0.00016 0.00011 0.00028 2.71950 R66 2.06555 -0.00025 -0.00003 0.00000 -0.00003 2.06552 R67 1.83810 0.00008 -0.00000 -0.00002 -0.00002 1.83808 R68 1.82989 -0.00008 -0.00001 -0.00001 -0.00002 1.82987 R69 1.83200 0.00037 -0.00001 0.00007 0.00006 1.83206 R70 2.64513 -0.00038 0.00028 -0.00007 0.00020 2.64533 R71 2.67790 -0.00105 -0.00002 0.00001 -0.00001 2.67789 R72 2.08013 0.00023 -0.00004 0.00001 -0.00003 2.08010 R73 2.07747 -0.00011 0.00001 0.00002 0.00003 2.07749 R74 2.89519 0.00060 0.00004 0.00002 0.00005 2.89525 R75 2.67778 -0.00311 -0.00004 0.00001 -0.00003 2.67775 R76 2.07988 -0.00076 -0.00009 0.00002 -0.00007 2.07981 R77 1.83626 -0.00017 -0.00001 0.00002 0.00001 1.83627 R78 2.67053 -0.00130 0.00003 0.00001 0.00004 2.67057 R79 2.08851 0.00036 0.00010 0.00005 0.00016 2.08867 R80 2.71428 -0.00106 0.00012 0.00007 0.00018 2.71447 R81 2.07693 0.00027 -0.00000 -0.00001 -0.00002 2.07692 R82 2.07176 0.00014 -0.00000 -0.00000 -0.00001 2.07175 R83 1.83871 -0.00083 0.00003 -0.00001 0.00001 1.83872 R84 2.68757 0.00047 -0.00030 0.00007 -0.00023 2.68734 R85 2.07470 -0.00032 0.00000 -0.00000 -0.00000 2.07470 R86 1.85270 -0.00038 0.00004 0.00002 0.00006 1.85276 R87 1.83219 0.00224 0.00002 -0.00001 0.00001 1.83220 R88 1.85099 0.00009 0.00002 0.00003 0.00005 1.85104 R89 1.83096 -0.00016 -0.00001 -0.00000 -0.00002 1.83094 R90 1.83476 -0.00029 -0.00002 0.00000 -0.00001 1.83475 A1 1.81860 0.00273 0.00004 0.00008 0.00011 1.81872 A2 1.97849 -0.00017 -0.00021 -0.00006 -0.00027 1.97822 A3 1.92867 -0.00022 0.00010 -0.00006 0.00004 1.92872 A4 1.94032 -0.00209 -0.00001 0.00009 0.00008 1.94040 A5 1.91128 0.00012 0.00020 -0.00012 0.00009 1.91137 A6 1.88581 -0.00030 -0.00009 0.00007 -0.00003 1.88578 A7 2.00395 -0.00069 -0.00041 -0.00002 -0.00042 2.00353 A8 1.98838 -0.00014 -0.00002 0.00011 0.00009 1.98848 A9 1.88754 0.00064 0.00016 -0.00002 0.00015 1.88768 A10 1.76540 -0.00061 0.00024 -0.00009 0.00014 1.76554 A11 1.90045 -0.00023 0.00025 0.00004 0.00029 1.90073 A12 1.91419 0.00103 -0.00022 -0.00003 -0.00025 1.91394 A13 2.06752 -0.00567 0.00020 0.00003 0.00023 2.06775 A14 1.98990 0.00010 -0.00033 0.00003 -0.00030 1.98961 A15 1.88987 -0.00034 0.00040 -0.00010 0.00029 1.89017 A16 1.86935 0.00029 -0.00000 -0.00001 -0.00001 1.86934 A17 1.90372 -0.00041 -0.00001 -0.00007 -0.00007 1.90365 A18 1.88869 0.00039 -0.00002 0.00016 0.00014 1.88883 A19 1.92183 -0.00001 -0.00004 -0.00001 -0.00005 1.92178 A20 2.05851 0.00071 -0.00023 -0.00007 -0.00030 2.05821 A21 1.99826 0.00002 -0.00029 -0.00001 -0.00030 1.99796 A22 1.87989 0.00114 0.00002 -0.00004 -0.00002 1.87987 A23 1.89017 -0.00160 0.00022 0.00007 0.00029 1.89046 A24 1.93003 -0.00092 0.00005 -0.00012 -0.00007 1.92996 A25 1.87826 0.00132 0.00005 0.00001 0.00006 1.87832 A26 1.88398 -0.00000 -0.00003 0.00011 0.00007 1.88405 A27 1.81597 0.00195 -0.00018 -0.00005 -0.00024 1.81573 A28 1.97331 -0.00094 -0.00025 0.00003 -0.00022 1.97309 A29 1.92453 -0.00043 -0.00000 -0.00008 -0.00009 1.92445 A30 1.93649 -0.00030 0.00031 0.00011 0.00043 1.93692 A31 1.92173 0.00009 0.00010 -0.00001 0.00009 1.92182 A32 1.89128 -0.00030 0.00002 0.00000 0.00002 1.89131 A33 1.92921 0.00014 0.00005 0.00007 0.00013 1.92934 A34 1.91392 -0.00001 -0.00016 0.00012 -0.00004 1.91389 A35 1.91145 -0.00035 0.00005 -0.00008 -0.00003 1.91142 A36 1.96820 -0.00032 0.00028 -0.00012 0.00016 1.96836 A37 1.88654 0.00019 -0.00015 0.00001 -0.00013 1.88641 A38 1.85223 0.00034 -0.00009 -0.00002 -0.00011 1.85212 A39 1.83261 -0.00018 -0.00030 0.00005 -0.00025 1.83236 A40 1.91368 -0.00054 -0.00024 0.00005 -0.00019 1.91349 A41 1.98789 0.00352 0.00010 0.00004 0.00013 1.98803 A42 1.84141 -0.00047 -0.00008 -0.00006 -0.00014 1.84127 A43 1.85076 -0.00329 0.00013 0.00003 0.00016 1.85092 A44 1.95711 0.00047 -0.00010 -0.00003 -0.00013 1.95698 A45 1.91549 0.00045 0.00019 -0.00002 0.00016 1.91566 A46 2.04290 -0.00418 0.00055 0.00023 0.00078 2.04369 A47 2.03427 -0.00046 0.00055 0.00017 0.00073 2.03500 A48 1.92860 0.00015 0.00006 0.00009 0.00016 1.92876 A49 1.92636 -0.00036 0.00011 -0.00001 0.00010 1.92645 A50 1.86995 0.00013 -0.00004 -0.00003 -0.00008 1.86988 A51 1.92518 0.00088 -0.00006 0.00004 -0.00003 1.92515 A52 1.89048 -0.00071 -0.00008 -0.00006 -0.00014 1.89034 A53 1.92220 -0.00012 0.00001 -0.00002 -0.00002 1.92218 A54 1.84134 -0.00050 0.00020 0.00000 0.00021 1.84154 A55 2.04273 0.00584 0.00038 -0.00013 0.00025 2.04298 A56 1.99368 0.00006 0.00018 0.00012 0.00030 1.99398 A57 1.87388 0.00043 -0.00024 -0.00014 -0.00038 1.87349 A58 1.93224 -0.00077 0.00022 0.00000 0.00022 1.93246 A59 1.91369 0.00053 -0.00039 0.00001 -0.00036 1.91333 A60 1.82054 -0.00058 0.00005 -0.00003 0.00001 1.82056 A61 1.93027 0.00032 0.00019 0.00005 0.00023 1.93050 A62 1.96008 0.00040 -0.00005 0.00006 0.00001 1.96009 A63 1.94920 -0.00264 -0.00016 0.00009 -0.00007 1.94913 A64 1.83546 0.00099 -0.00010 0.00005 -0.00005 1.83541 A65 1.97788 0.00258 0.00029 -0.00009 0.00021 1.97808 A66 1.85577 -0.00104 -0.00001 -0.00004 -0.00006 1.85571 A67 1.87487 -0.00036 0.00001 -0.00007 -0.00006 1.87481 A68 1.92588 -0.00027 -0.00001 0.00002 0.00002 1.92589 A69 1.88720 -0.00006 0.00001 -0.00004 -0.00004 1.88716 A70 1.88164 0.00025 -0.00007 0.00008 0.00001 1.88165 A71 1.95505 0.00007 0.00002 -0.00004 -0.00002 1.95503 A72 1.88164 0.00016 0.00002 -0.00001 0.00001 1.88165 A73 1.93132 -0.00014 0.00002 0.00000 0.00003 1.93135 A74 1.84022 -0.00007 -0.00006 0.00004 -0.00002 1.84020 A75 1.86284 -0.00167 -0.00020 0.00011 -0.00010 1.86274 A76 1.92855 0.00157 0.00017 0.00001 0.00018 1.92873 A77 1.91054 0.00007 0.00004 -0.00007 -0.00004 1.91050 A78 1.93062 -0.00060 0.00010 -0.00003 0.00007 1.93069 A79 1.89703 0.00111 -0.00005 -0.00005 -0.00009 1.89694 A80 1.93268 -0.00052 -0.00006 0.00003 -0.00003 1.93265 A81 2.03203 0.00010 -0.00028 -0.00001 -0.00027 2.03176 A82 1.88488 -0.00001 -0.00011 -0.00012 -0.00022 1.88466 A83 1.92532 -0.00004 0.00005 0.00005 0.00009 1.92541 A84 1.86924 -0.00003 0.00003 0.00002 0.00005 1.86929 A85 1.95127 0.00024 0.00004 0.00000 0.00004 1.95131 A86 1.90015 0.00006 0.00009 0.00002 0.00011 1.90025 A87 1.93051 -0.00022 -0.00009 0.00002 -0.00007 1.93044 A88 1.87881 -0.00036 0.00000 0.00000 0.00000 1.87881 A89 1.94352 -0.00031 -0.00024 -0.00000 -0.00025 1.94327 A90 1.95066 0.00039 0.00020 -0.00001 0.00019 1.95085 A91 1.86565 0.00056 0.00013 -0.00006 0.00007 1.86572 A92 1.90768 -0.00018 -0.00002 0.00003 0.00001 1.90769 A93 1.91495 -0.00010 -0.00006 0.00004 -0.00003 1.91492 A94 1.88532 -0.00264 0.00044 0.00015 0.00060 1.88592 A95 1.91563 0.00012 -0.00015 0.00000 -0.00015 1.91548 A96 1.91688 0.00116 0.00009 -0.00005 0.00005 1.91693 A97 1.94988 0.00118 -0.00007 0.00008 0.00001 1.94989 A98 1.91427 0.00026 -0.00031 -0.00018 -0.00049 1.91378 A99 1.88198 -0.00004 -0.00001 -0.00002 -0.00003 1.88195 A100 1.84167 0.00039 0.00004 -0.00004 0.00001 1.84168 A101 1.91651 0.00020 0.00013 -0.00004 0.00009 1.91660 A102 1.99079 0.00270 -0.00022 0.00010 -0.00012 1.99068 A103 1.88992 -0.00095 -0.00005 -0.00006 -0.00011 1.88981 A104 1.86834 -0.00160 0.00012 -0.00000 0.00012 1.86846 A105 1.91101 0.00031 0.00013 -0.00007 0.00006 1.91107 A106 1.88617 -0.00071 -0.00009 0.00006 -0.00003 1.88614 A107 1.94000 0.00004 0.00003 -0.00004 -0.00002 1.93998 A108 1.95604 0.00105 0.00005 0.00002 0.00007 1.95611 A109 1.88833 -0.00024 0.00014 0.00001 0.00014 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-0.00076 0.00133 0.00007 0.00141 -1.00949 D216 -3.06782 -0.00003 0.00096 -0.00012 0.00084 -3.06698 D217 1.26219 -0.00109 -0.00105 0.00023 -0.00083 1.26137 D218 -0.85330 -0.00031 -0.00102 0.00025 -0.00077 -0.85407 D219 -2.92701 -0.00051 -0.00109 0.00018 -0.00091 -2.92792 D220 -2.91807 -0.00066 -0.00070 0.00031 -0.00038 -2.91845 D221 1.24963 0.00012 -0.00066 0.00034 -0.00032 1.24930 D222 -0.82409 -0.00008 -0.00073 0.00027 -0.00046 -0.82455 D223 -0.82253 -0.00044 -0.00097 0.00019 -0.00078 -0.82331 D224 -2.93802 0.00034 -0.00094 0.00021 -0.00072 -2.93874 D225 1.27145 0.00014 -0.00100 0.00014 -0.00086 1.27059 D226 1.02710 -0.00013 -0.00091 0.00009 -0.00082 1.02628 D227 -3.08107 -0.00058 -0.00194 -0.00017 -0.00211 -3.08318 D228 -1.00381 -0.00003 -0.00114 0.00014 -0.00099 -1.00480 D229 -3.08733 -0.00022 -0.00115 0.00008 -0.00107 -3.08840 D230 -0.91231 -0.00067 -0.00218 -0.00019 -0.00236 -0.91467 D231 1.16494 -0.00011 -0.00138 0.00013 -0.00124 1.16370 D232 -1.04557 -0.00008 -0.00126 0.00003 -0.00123 -1.04680 D233 1.12945 -0.00052 -0.00228 -0.00024 -0.00252 1.12693 D234 -3.07648 0.00003 -0.00148 0.00008 -0.00141 -3.07788 D235 1.40083 0.00031 -0.00329 -0.00011 -0.00339 1.39744 D236 -0.75497 0.00066 -0.00331 -0.00014 -0.00345 -0.75843 D237 -2.83779 0.00003 -0.00314 -0.00012 -0.00326 -2.84105 D238 -0.99287 0.00070 -0.00008 -0.00005 -0.00013 -0.99300 D239 1.11053 -0.00017 -0.00012 -0.00001 -0.00013 1.11039 D240 -3.07968 0.00017 -0.00003 -0.00006 -0.00009 -3.07977 D241 3.05180 -0.00088 -0.00213 0.00038 -0.00175 3.05005 D242 0.97508 -0.00003 -0.00231 0.00036 -0.00195 0.97313 D243 -1.12688 0.00006 -0.00219 0.00032 -0.00187 -1.12876 D244 0.88374 -0.00019 0.00039 -0.00010 0.00029 0.88403 D245 -1.29047 0.00036 0.00049 -0.00014 0.00035 -1.29011 D246 2.91752 0.00004 0.00026 -0.00013 0.00013 2.91765 D247 3.07391 0.00063 0.00036 -0.00005 0.00031 3.07421 D248 0.89969 0.00118 0.00046 -0.00008 0.00037 0.90007 D249 -1.17550 0.00087 0.00023 -0.00008 0.00015 -1.17536 D250 -1.17190 -0.00050 0.00016 -0.00000 0.00015 -1.17175 D251 2.93707 0.00006 0.00026 -0.00004 0.00022 2.93729 D252 0.86187 -0.00026 0.00003 -0.00003 -0.00001 0.86187 D253 1.58859 -0.00175 -0.00273 0.00079 -0.00194 1.58665 D254 -0.59421 -0.00119 -0.00249 0.00068 -0.00181 -0.59602 D255 -2.61935 -0.00132 -0.00263 0.00074 -0.00189 -2.62123 D256 1.90002 -0.00063 0.00779 0.00254 0.01033 1.91035 D257 -0.23980 -0.00048 0.00830 0.00272 0.01101 -0.22879 D258 -2.32240 -0.00113 0.00790 0.00262 0.01052 -2.31188 D259 -2.95500 0.00028 0.00016 0.00116 0.00132 -2.95368 D260 -0.85452 -0.00082 0.00024 0.00114 0.00138 -0.85313 D261 1.25140 0.00045 0.00011 0.00119 0.00130 1.25270 D262 1.04095 0.00019 0.00024 -0.00033 -0.00009 1.04086 D263 -3.07695 0.00036 0.00015 -0.00027 -0.00012 -3.07707 D264 -1.00083 0.00043 0.00030 -0.00025 0.00004 -1.00079 Item Value Threshold Converged? Maximum Force 0.005839 0.002500 NO RMS Force 0.000984 0.001667 YES Maximum Displacement 0.016284 0.010000 NO RMS Displacement 0.003889 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080062 0.762223 -1.596469 2 6 0 0.735048 -0.551489 -1.487468 3 8 0 -0.880185 0.780258 -0.404696 4 6 0 0.799107 2.017539 -1.693427 5 8 0 1.986019 -0.547437 -2.202285 6 6 0 0.040762 -1.767752 -2.111380 7 6 0 -1.930610 1.693585 -0.323002 8 6 0 2.072882 1.822730 -2.517539 9 8 0 0.020278 3.067902 -2.277098 10 6 0 2.817607 0.572352 -2.063777 11 8 0 -1.268587 -2.013428 -1.620720 12 8 0 -2.952199 0.984472 0.378377 13 6 0 -1.543510 3.003565 0.428944 14 8 0 2.875190 2.999720 -2.446178 15 8 0 3.228737 0.823509 -0.723974 16 6 0 -1.478494 -3.216772 -0.941515 17 6 0 -4.200787 1.662912 0.550159 18 6 0 -2.711742 3.497923 1.278256 19 8 0 -0.396710 2.786656 1.244579 20 6 0 4.034296 -0.181773 -0.088407 21 8 0 -1.208056 -3.155356 0.449463 22 6 0 -2.944545 -3.619184 -1.164980 23 6 0 -4.033951 3.194442 0.587547 24 6 0 -5.242756 1.192269 -0.462964 25 8 0 -2.536256 4.888271 1.504142 26 6 0 3.783845 -0.058279 1.426277 27 6 0 5.519938 0.036295 -0.410490 28 6 0 -2.032620 -2.260450 1.224680 29 6 0 -3.827718 -2.585447 -0.472091 30 8 0 -3.223943 -3.706183 -2.546067 31 8 0 -5.062179 3.811327 1.368206 32 8 0 -5.714754 -0.086376 -0.049192 33 8 0 4.653766 -0.957707 2.139938 34 6 0 2.359261 -0.386595 1.848225 35 6 0 6.414475 -0.870312 0.453652 36 8 0 5.796036 -0.123860 -1.799513 37 6 0 -3.533144 -2.586971 1.029150 38 6 0 -1.639973 -2.446673 2.676236 39 8 0 -5.215353 -2.809609 -0.780677 40 6 0 6.026034 -0.774757 1.932607 41 8 0 1.995152 -1.657941 1.339093 42 8 0 7.790076 -0.596193 0.252435 43 8 0 -4.359518 -1.710533 1.768143 44 8 0 -0.347406 -1.864078 2.906881 45 8 0 6.501733 0.486240 2.386368 46 1 0 -0.736298 0.736596 -2.479411 47 1 0 0.932011 -0.742905 -0.431050 48 1 0 1.089830 2.287143 -0.671787 49 1 0 0.683926 -2.639795 -1.946387 50 1 0 -0.035488 -1.603655 -3.194184 51 1 0 -2.281438 1.963479 -1.333003 52 1 0 1.810134 1.697545 -3.572825 53 1 0 0.640002 3.810345 -2.385319 54 1 0 3.691315 0.365636 -2.685460 55 1 0 -1.326692 3.761611 -0.333260 56 1 0 3.364815 2.930625 -1.607562 57 1 0 -0.803077 -3.996016 -1.314837 58 1 0 -4.553178 1.367158 1.544508 59 1 0 -2.694123 2.944158 2.230545 60 1 0 -0.233614 3.633680 1.692028 61 1 0 3.707428 -1.174102 -0.418515 62 1 0 -3.090558 -4.599054 -0.676312 63 1 0 -4.024303 3.629324 -0.424599 64 1 0 -4.795559 1.155580 -1.465432 65 1 0 -6.083441 1.905788 -0.494094 66 1 0 -3.360508 5.189919 1.923390 67 1 0 3.998897 0.976907 1.728088 68 1 0 5.768195 1.080012 -0.189966 69 1 0 -1.850990 -1.222911 0.924110 70 1 0 -3.597858 -1.599360 -0.883797 71 1 0 -4.190148 -3.619641 -2.617081 72 1 0 -5.830632 3.974746 0.802140 73 1 0 -5.952351 -0.644174 -0.805705 74 1 0 2.323821 -0.371915 2.948298 75 1 0 1.692278 0.407401 1.483119 76 1 0 6.242329 -1.916464 0.158319 77 1 0 5.771870 -1.073826 -2.002515 78 1 0 -3.709168 -3.609538 1.409946 79 1 0 -1.625877 -3.520438 2.910236 80 1 0 -2.390425 -1.950177 3.302523 81 1 0 -5.531020 -3.530016 -0.207864 82 1 0 6.506475 -1.582447 2.500204 83 1 0 1.108753 -1.868377 1.701403 84 1 0 8.047151 0.074558 0.903627 85 1 0 -4.824012 -1.115108 1.144294 86 1 0 -0.049328 -2.144436 3.785120 87 1 0 6.316095 0.538617 3.337923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1021185 0.0470457 0.0409411 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.1822833747 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2519.33456214 A.U. after 7 cycles Convg = 0.9047D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005749211 RMS 0.000983852 Step number 97 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.94D+01 RLast= 3.08D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00035 0.00138 0.00196 0.00237 0.00261 Eigenvalues --- 0.00330 0.00340 0.00418 0.00449 0.00499 Eigenvalues --- 0.00522 0.00602 0.00609 0.00673 0.00755 Eigenvalues --- 0.00876 0.00958 0.00980 0.01017 0.01129 Eigenvalues --- 0.01156 0.01223 0.01255 0.01320 0.01329 Eigenvalues --- 0.01362 0.01469 0.01505 0.01613 0.01757 Eigenvalues --- 0.02181 0.02404 0.02560 0.02696 0.02892 Eigenvalues --- 0.03008 0.03074 0.03152 0.03280 0.03408 Eigenvalues --- 0.03453 0.03862 0.04261 0.04315 0.04382 Eigenvalues --- 0.04486 0.04517 0.04535 0.04629 0.04655 Eigenvalues --- 0.04692 0.04773 0.04803 0.04845 0.04905 Eigenvalues --- 0.04940 0.04978 0.05054 0.05111 0.05197 Eigenvalues --- 0.05241 0.05275 0.05287 0.05428 0.05556 Eigenvalues --- 0.05644 0.05658 0.05769 0.05813 0.05866 Eigenvalues --- 0.05964 0.05980 0.06067 0.06109 0.06222 Eigenvalues --- 0.06291 0.06365 0.06453 0.06482 0.06550 Eigenvalues --- 0.06667 0.06722 0.06810 0.06916 0.06974 Eigenvalues --- 0.07036 0.07120 0.07143 0.07282 0.07289 Eigenvalues --- 0.07366 0.07560 0.07590 0.07778 0.08179 Eigenvalues --- 0.08336 0.08627 0.08970 0.09077 0.09303 Eigenvalues --- 0.09719 0.10153 0.10422 0.10789 0.10882 Eigenvalues --- 0.11153 0.11251 0.11381 0.11468 0.11697 Eigenvalues --- 0.11904 0.12507 0.13141 0.13553 0.13766 Eigenvalues --- 0.13842 0.14017 0.14507 0.14914 0.15365 Eigenvalues --- 0.15896 0.15982 0.16025 0.16030 0.16041 Eigenvalues --- 0.16093 0.16116 0.16183 0.16325 0.16426 Eigenvalues --- 0.16488 0.16625 0.16727 0.16996 0.17017 Eigenvalues --- 0.17262 0.17587 0.17751 0.18016 0.18522 Eigenvalues --- 0.18727 0.19003 0.19379 0.19676 0.19840 Eigenvalues --- 0.19988 0.20111 0.20253 0.20906 0.21186 Eigenvalues --- 0.21412 0.21956 0.22395 0.22533 0.23479 Eigenvalues --- 0.23895 0.24529 0.25357 0.25678 0.26094 Eigenvalues --- 0.26168 0.26439 0.26719 0.26840 0.27021 Eigenvalues --- 0.27094 0.27140 0.27256 0.27728 0.27847 Eigenvalues --- 0.27876 0.28219 0.28564 0.28871 0.29072 Eigenvalues --- 0.29489 0.31434 0.31903 0.33856 0.33957 Eigenvalues --- 0.34173 0.34202 0.34252 0.34262 0.34292 Eigenvalues --- 0.34317 0.34324 0.34334 0.34370 0.34395 Eigenvalues --- 0.34417 0.34430 0.34443 0.34460 0.34527 Eigenvalues --- 0.34541 0.34568 0.34603 0.34620 0.34648 Eigenvalues --- 0.34676 0.34729 0.34799 0.34857 0.34913 Eigenvalues --- 0.35209 0.35685 0.36535 0.37336 0.37572 Eigenvalues --- 0.37973 0.38151 0.38493 0.38672 0.38886 Eigenvalues --- 0.39066 0.39502 0.39976 0.40756 0.40817 Eigenvalues --- 0.41036 0.41221 0.41326 0.41460 0.41743 Eigenvalues --- 0.42011 0.42085 0.42260 0.42557 0.42841 Eigenvalues --- 0.43226 0.45274 0.46210 0.48841 0.49826 Eigenvalues --- 0.51022 0.51079 0.51112 0.51195 0.51249 Eigenvalues --- 0.51346 0.51383 0.51424 0.51478 0.51499 Eigenvalues --- 0.51705 0.51976 0.53742 0.54792 0.66601 Eigenvalues --- 0.80910 2.40332 4.80629 6.272541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000003624.19369 DIIS coeff's: 2.39537 -2.22393 0.93198 0.30946 -0.39196 DIIS coeff's: 0.21521 -0.03807 -0.36133 -0.33740 0.73610 DIIS coeff's: 0.00513 -0.15027 -0.22423 0.19116 0.18261 DIIS coeff's: -0.25027 0.08735 0.00195 -0.13429 0.07815 DIIS coeff's: -0.02573 0.01375 -0.01265 -0.02069 0.01078 DIIS coeff's: 0.00530 0.00828 -0.00138 -0.00037 Cosine: 0.860 > 0.000 Length: 1.818 GDIIS step was calculated using 29 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00392139 RMS(Int)= 0.00001184 Iteration 2 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92885 0.00100 0.00000 -0.00006 -0.00006 2.92879 R2 2.71282 -0.00072 -0.00006 -0.00002 -0.00008 2.71275 R3 2.90192 0.00032 -0.00000 -0.00009 -0.00009 2.90183 R4 2.07946 0.00036 0.00002 -0.00001 0.00001 2.07947 R5 2.72272 -0.00053 -0.00009 0.00004 -0.00005 2.72267 R6 2.89726 0.00064 -0.00005 -0.00004 -0.00009 2.89718 R7 2.06271 0.00026 0.00003 -0.00002 0.00001 2.06271 R8 2.63495 -0.00014 0.00017 -0.00002 0.00015 2.63510 R9 2.89049 -0.00060 0.00010 -0.00001 0.00010 2.89059 R10 2.70601 -0.00025 -0.00024 0.00006 -0.00018 2.70583 R11 2.07091 0.00037 0.00006 -0.00001 0.00005 2.07096 R12 2.64875 0.00106 0.00024 -0.00001 0.00023 2.64898 R13 2.68281 -0.00103 -0.00001 -0.00001 -0.00001 2.68280 R14 2.07125 0.00014 -0.00000 0.00000 -0.00000 2.07125 R15 2.07458 0.00007 0.00001 -0.00003 -0.00001 2.07456 R16 2.69802 0.00072 -0.00011 0.00002 -0.00009 2.69793 R17 2.94659 0.00016 0.00007 -0.00002 0.00005 2.94664 R18 2.08387 -0.00032 0.00001 0.00002 0.00003 2.08390 R19 2.88080 -0.00163 -0.00004 -0.00003 -0.00007 2.88073 R20 2.69516 -0.00060 0.00023 -0.00006 0.00017 2.69533 R21 2.06865 0.00019 -0.00004 -0.00000 -0.00004 2.06861 R22 1.83896 0.00009 0.00015 -0.00002 0.00013 1.83909 R23 2.69057 0.00092 -0.00038 0.00002 -0.00036 2.69022 R24 2.06369 -0.00041 0.00005 -0.00002 0.00003 2.06372 R25 2.64117 0.00188 -0.00023 -0.00003 -0.00026 2.64091 R26 2.70486 0.00086 0.00028 -0.00004 0.00024 2.70509 R27 2.88484 0.00074 -0.00007 -0.00002 -0.00009 2.88476 R28 2.69076 -0.00019 -0.00001 0.00003 0.00002 2.69078 R29 2.07233 0.00027 -0.00002 -0.00002 -0.00004 2.07229 R30 1.83973 -0.00006 -0.00002 -0.00000 -0.00002 1.83971 R31 2.71455 0.00051 0.00003 0.00003 0.00006 2.71461 R32 2.68030 -0.00213 0.00006 0.00001 0.00007 2.68037 R33 2.90378 0.00007 0.00003 0.00003 0.00006 2.90384 R34 2.07249 -0.00020 0.00000 0.00001 0.00002 2.07250 R35 2.91215 -0.00043 -0.00024 -0.00001 -0.00025 2.91190 R36 2.88678 -0.00035 0.00023 0.00002 0.00025 2.88703 R37 2.07042 0.00034 -0.00004 0.00002 -0.00002 2.07040 R38 2.87674 0.00072 -0.00005 -0.00010 -0.00016 2.87659 R39 2.68240 0.00012 -0.00002 0.00007 0.00005 2.68245 R40 2.08198 -0.00023 0.00001 0.00000 0.00001 2.08199 R41 1.83630 -0.00011 -0.00001 -0.00000 -0.00002 1.83629 R42 2.91057 0.00127 -0.00001 -0.00000 -0.00001 2.91056 R43 2.90208 0.00146 -0.00015 0.00012 -0.00003 2.90205 R44 2.07055 0.00016 0.00003 -0.00003 -0.00000 2.07055 R45 2.72653 -0.00151 -0.00001 0.00002 0.00000 2.72653 R46 2.88374 0.00084 0.00001 -0.00002 -0.00001 2.88373 R47 2.66782 0.00007 -0.00005 -0.00004 -0.00008 2.66773 R48 2.08749 -0.00012 -0.00002 -0.00000 -0.00002 2.08747 R49 2.70385 -0.00013 0.00004 -0.00004 -0.00001 2.70384 R50 2.08184 -0.00025 0.00001 0.00001 0.00002 2.08186 R51 2.69173 0.00022 0.00026 0.00007 0.00033 2.69206 R52 2.07550 0.00009 -0.00009 -0.00003 -0.00012 2.07537 R53 2.08456 -0.00050 -0.00008 0.00000 -0.00007 2.08448 R54 1.83814 -0.00003 -0.00001 0.00001 -0.00000 1.83814 R55 2.72215 -0.00037 -0.00015 0.00003 -0.00012 2.72203 R56 2.87541 0.00024 -0.00002 0.00001 -0.00002 2.87539 R57 2.07780 0.00005 0.00002 -0.00001 0.00002 2.07781 R58 2.90851 0.00026 0.00006 0.00006 0.00011 2.90862 R59 2.69328 -0.00047 0.00007 -0.00004 0.00003 2.69331 R60 2.06975 0.00014 0.00000 -0.00007 -0.00006 2.06969 R61 2.92537 0.00055 0.00001 0.00000 0.00001 2.92538 R62 2.86333 -0.00072 -0.00004 0.00001 -0.00004 2.86330 R63 2.06993 -0.00035 -0.00001 -0.00001 -0.00002 2.06991 R64 2.89103 0.00086 0.00008 -0.00006 0.00002 2.89105 R65 2.71950 0.00091 0.00039 0.00007 0.00046 2.71997 R66 2.06552 -0.00025 -0.00004 0.00001 -0.00003 2.06549 R67 1.83808 0.00009 -0.00004 0.00001 -0.00003 1.83804 R68 1.82987 -0.00007 -0.00000 0.00001 0.00000 1.82988 R69 1.83206 0.00034 0.00010 0.00000 0.00010 1.83217 R70 2.64533 -0.00040 0.00010 -0.00002 0.00008 2.64541 R71 2.67789 -0.00107 0.00006 -0.00004 0.00002 2.67791 R72 2.08010 0.00023 -0.00006 0.00001 -0.00005 2.08005 R73 2.07749 -0.00011 0.00003 0.00001 0.00004 2.07753 R74 2.89525 0.00059 0.00003 -0.00003 0.00000 2.89525 R75 2.67775 -0.00310 0.00008 -0.00001 0.00007 2.67782 R76 2.07981 -0.00075 -0.00002 0.00005 0.00002 2.07983 R77 1.83627 -0.00016 0.00002 0.00002 0.00004 1.83631 R78 2.67057 -0.00133 -0.00004 -0.00006 -0.00010 2.67047 R79 2.08867 0.00036 0.00016 0.00003 0.00019 2.08886 R80 2.71447 -0.00113 0.00020 0.00002 0.00023 2.71469 R81 2.07692 0.00027 -0.00005 -0.00001 -0.00006 2.07685 R82 2.07175 0.00014 -0.00002 -0.00000 -0.00002 2.07173 R83 1.83872 -0.00082 0.00005 -0.00000 0.00005 1.83876 R84 2.68734 0.00052 -0.00016 0.00004 -0.00012 2.68722 R85 2.07470 -0.00032 0.00002 0.00002 0.00004 2.07474 R86 1.85276 -0.00039 0.00005 0.00001 0.00006 1.85282 R87 1.83220 0.00223 -0.00004 -0.00004 -0.00007 1.83213 R88 1.85104 0.00009 0.00014 0.00005 0.00019 1.85123 R89 1.83094 -0.00015 -0.00001 0.00001 -0.00000 1.83094 R90 1.83475 -0.00029 0.00000 0.00001 0.00001 1.83477 A1 1.81872 0.00279 0.00007 -0.00000 0.00007 1.81879 A2 1.97822 -0.00018 -0.00031 -0.00007 -0.00039 1.97783 A3 1.92872 -0.00021 -0.00004 0.00009 0.00006 1.92877 A4 1.94040 -0.00216 0.00014 -0.00002 0.00012 1.94052 A5 1.91137 0.00014 0.00009 -0.00001 0.00007 1.91144 A6 1.88578 -0.00031 0.00006 0.00002 0.00008 1.88586 A7 2.00353 -0.00072 -0.00007 -0.00009 -0.00016 2.00337 A8 1.98848 -0.00001 0.00004 0.00010 0.00014 1.98861 A9 1.88768 0.00060 0.00005 -0.00001 0.00005 1.88773 A10 1.76554 -0.00071 0.00009 0.00000 0.00010 1.76564 A11 1.90073 -0.00020 0.00006 0.00004 0.00010 1.90084 A12 1.91394 0.00103 -0.00019 -0.00004 -0.00023 1.91370 A13 2.06775 -0.00575 0.00009 0.00009 0.00018 2.06793 A14 1.98961 0.00010 -0.00010 0.00004 -0.00006 1.98955 A15 1.89017 -0.00035 0.00016 -0.00002 0.00014 1.89031 A16 1.86934 0.00029 -0.00000 -0.00002 -0.00002 1.86932 A17 1.90365 -0.00042 -0.00038 0.00004 -0.00035 1.90331 A18 1.88883 0.00041 0.00007 0.00004 0.00011 1.88894 A19 1.92178 -0.00001 0.00027 -0.00008 0.00019 1.92197 A20 2.05821 0.00075 -0.00019 -0.00009 -0.00028 2.05793 A21 1.99796 0.00047 -0.00040 0.00014 -0.00026 1.99770 A22 1.87987 0.00103 0.00013 -0.00007 0.00006 1.87993 A23 1.89046 -0.00172 0.00017 -0.00007 0.00010 1.89056 A24 1.92996 -0.00104 -0.00002 -0.00005 -0.00006 1.92989 A25 1.87832 0.00116 0.00004 -0.00002 0.00003 1.87834 A26 1.88405 0.00004 0.00011 0.00005 0.00016 1.88421 A27 1.81573 0.00199 -0.00012 -0.00023 -0.00034 1.81539 A28 1.97309 -0.00099 -0.00025 -0.00004 -0.00029 1.97280 A29 1.92445 -0.00042 -0.00016 0.00016 -0.00000 1.92444 A30 1.93692 -0.00031 0.00045 0.00001 0.00046 1.93738 A31 1.92182 0.00010 0.00011 0.00004 0.00015 1.92197 A32 1.89131 -0.00030 -0.00002 0.00005 0.00003 1.89133 A33 1.92934 0.00018 0.00031 0.00008 0.00039 1.92973 A34 1.91389 0.00000 -0.00024 0.00003 -0.00020 1.91368 A35 1.91142 -0.00038 -0.00008 -0.00007 -0.00015 1.91127 A36 1.96836 -0.00034 0.00016 -0.00011 0.00006 1.96842 A37 1.88641 0.00019 -0.00009 0.00009 -0.00001 1.88640 A38 1.85212 0.00035 -0.00008 -0.00003 -0.00011 1.85202 A39 1.83236 -0.00014 -0.00053 0.00003 -0.00050 1.83186 A40 1.91349 -0.00055 -0.00021 0.00003 -0.00019 1.91330 A41 1.98803 0.00350 0.00000 0.00001 0.00002 1.98805 A42 1.84127 -0.00044 -0.00009 -0.00005 -0.00013 1.84114 A43 1.85092 -0.00325 0.00034 -0.00001 0.00033 1.85125 A44 1.95698 0.00046 -0.00016 0.00003 -0.00013 1.95684 A45 1.91566 0.00042 0.00010 -0.00001 0.00009 1.91575 A46 2.04369 -0.00435 0.00053 0.00016 0.00069 2.04438 A47 2.03500 -0.00047 0.00068 0.00009 0.00075 2.03576 A48 1.92876 0.00016 0.00024 0.00006 0.00029 1.92906 A49 1.92645 -0.00038 0.00003 -0.00005 -0.00002 1.92643 A50 1.86988 0.00013 -0.00012 -0.00005 -0.00016 1.86971 A51 1.92515 0.00089 -0.00007 0.00001 -0.00005 1.92509 A52 1.89034 -0.00072 -0.00013 0.00003 -0.00009 1.89025 A53 1.92218 -0.00012 0.00003 0.00001 0.00004 1.92222 A54 1.84154 -0.00053 0.00024 -0.00014 0.00010 1.84165 A55 2.04298 0.00573 -0.00002 0.00003 0.00001 2.04299 A56 1.99398 0.00011 0.00045 -0.00012 0.00033 1.99431 A57 1.87349 0.00049 -0.00054 -0.00004 -0.00058 1.87291 A58 1.93246 -0.00083 0.00017 0.00005 0.00022 1.93268 A59 1.91333 0.00047 -0.00010 -0.00005 -0.00016 1.91317 A60 1.82056 -0.00053 -0.00012 0.00008 -0.00004 1.82052 A61 1.93050 0.00027 0.00017 0.00009 0.00027 1.93077 A62 1.96009 0.00041 0.00002 0.00003 0.00005 1.96013 A63 1.94913 -0.00263 -0.00001 0.00009 0.00008 1.94921 A64 1.83541 0.00098 -0.00002 0.00008 0.00007 1.83548 A65 1.97808 0.00255 0.00021 -0.00014 0.00007 1.97816 A66 1.85571 -0.00104 -0.00012 -0.00003 -0.00015 1.85557 A67 1.87481 -0.00035 -0.00011 -0.00003 -0.00014 1.87467 A68 1.92589 -0.00028 -0.00001 -0.00003 -0.00005 1.92585 A69 1.88716 -0.00006 -0.00007 0.00003 -0.00003 1.88713 A70 1.88165 0.00025 0.00000 0.00004 0.00004 1.88169 A71 1.95503 0.00007 0.00007 -0.00002 0.00005 1.95508 A72 1.88165 0.00016 0.00000 -0.00006 -0.00005 1.88159 A73 1.93135 -0.00014 0.00000 0.00004 0.00004 1.93139 A74 1.84020 -0.00008 -0.00001 -0.00004 -0.00005 1.84015 A75 1.86274 -0.00165 0.00014 -0.00000 0.00013 1.86287 A76 1.92873 0.00156 -0.00011 0.00002 -0.00009 1.92864 A77 1.91050 0.00007 -0.00003 -0.00003 -0.00006 1.91045 A78 1.93069 -0.00060 0.00001 0.00010 0.00011 1.93080 A79 1.89694 0.00110 -0.00016 0.00005 -0.00011 1.89683 A80 1.93265 -0.00051 0.00015 -0.00013 0.00001 1.93267 A81 2.03176 0.00011 0.00008 -0.00002 0.00006 2.03183 A82 1.88466 0.00006 -0.00034 -0.00017 -0.00051 1.88415 A83 1.92541 -0.00007 0.00001 0.00005 0.00005 1.92546 A84 1.86929 -0.00004 0.00014 0.00007 0.00020 1.86949 A85 1.95131 0.00023 0.00014 -0.00001 0.00012 1.95144 A86 1.90025 0.00003 0.00008 0.00003 0.00010 1.90036 A87 1.93044 -0.00021 -0.00002 0.00004 0.00002 1.93046 A88 1.87881 -0.00037 -0.00001 -0.00009 -0.00010 1.87871 A89 1.94327 -0.00030 -0.00020 0.00004 -0.00016 1.94311 A90 1.95085 0.00039 0.00015 -0.00000 0.00014 1.95100 A91 1.86572 0.00056 -0.00004 -0.00005 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0.00033 0.00123 -3.04956 D198 1.17006 0.00061 0.00077 0.00032 0.00109 1.17115 D199 -3.05818 -0.00125 0.00087 0.00043 0.00130 -3.05688 D200 1.03447 -0.00014 0.00096 0.00031 0.00127 1.03573 D201 -1.02787 -0.00014 0.00084 0.00030 0.00113 -1.02674 D202 1.21371 -0.00064 0.00105 0.00043 0.00148 1.21519 D203 -0.97683 0.00047 0.00115 0.00030 0.00145 -0.97538 D204 -3.03916 0.00047 0.00103 0.00029 0.00132 -3.03785 D205 -1.30084 -0.00022 0.00552 0.00000 0.00553 -1.29532 D206 0.88819 -0.00003 0.00570 0.00008 0.00578 0.89396 D207 2.93585 -0.00033 0.00547 0.00010 0.00557 2.94141 D208 -0.93615 -0.00045 0.00066 -0.00032 0.00034 -0.93581 D209 -3.12916 -0.00140 0.00106 -0.00025 0.00081 -3.12835 D210 1.09653 -0.00067 0.00036 -0.00042 -0.00006 1.09647 D211 -2.99785 0.00051 0.00053 -0.00043 0.00010 -2.99775 D212 1.09232 -0.00045 0.00093 -0.00036 0.00057 1.09289 D213 -0.96517 0.00028 0.00023 -0.00053 -0.00030 -0.96547 D214 1.18352 0.00020 0.00069 -0.00038 0.00031 1.18383 D215 -1.00949 -0.00076 0.00109 -0.00031 0.00078 -1.00871 D216 -3.06698 -0.00003 0.00039 -0.00048 -0.00009 -3.06707 D217 1.26137 -0.00106 0.00030 0.00010 0.00040 1.26176 D218 -0.85407 -0.00029 0.00028 0.00014 0.00042 -0.85365 D219 -2.92792 -0.00049 0.00011 0.00012 0.00022 -2.92770 D220 -2.91845 -0.00066 0.00064 0.00013 0.00077 -2.91768 D221 1.24930 0.00011 0.00062 0.00017 0.00079 1.25009 D222 -0.82455 -0.00009 0.00045 0.00015 0.00059 -0.82396 D223 -0.82331 -0.00045 0.00017 0.00005 0.00022 -0.82309 D224 -2.93874 0.00033 0.00015 0.00009 0.00024 -2.93850 D225 1.27059 0.00013 -0.00002 0.00006 0.00004 1.27063 D226 1.02628 -0.00014 -0.00001 0.00052 0.00051 1.02679 D227 -3.08318 -0.00056 -0.00150 0.00041 -0.00109 -3.08427 D228 -1.00480 -0.00003 -0.00008 0.00061 0.00053 -1.00427 D229 -3.08840 -0.00024 -0.00033 0.00058 0.00026 -3.08814 D230 -0.91467 -0.00066 -0.00182 0.00048 -0.00134 -0.91602 D231 1.16370 -0.00012 -0.00040 0.00068 0.00028 1.16398 D232 -1.04680 -0.00008 -0.00026 0.00056 0.00031 -1.04649 D233 1.12693 -0.00050 -0.00175 0.00046 -0.00129 1.12563 D234 -3.07788 0.00003 -0.00033 0.00066 0.00033 -3.07756 D235 1.39744 0.00029 -0.00400 0.00054 -0.00347 1.39398 D236 -0.75843 0.00067 -0.00395 0.00055 -0.00341 -0.76183 D237 -2.84105 0.00002 -0.00388 0.00051 -0.00337 -2.84441 D238 -0.99300 0.00070 -0.00012 -0.00008 -0.00020 -0.99320 D239 1.11039 -0.00018 0.00003 0.00004 0.00007 1.11047 D240 -3.07977 0.00018 -0.00004 -0.00003 -0.00007 -3.07984 D241 3.05005 -0.00086 -0.00190 0.00069 -0.00121 3.04884 D242 0.97313 -0.00001 -0.00211 0.00070 -0.00142 0.97171 D243 -1.12876 0.00006 -0.00203 0.00066 -0.00137 -1.13013 D244 0.88403 -0.00019 -0.00063 -0.00024 -0.00087 0.88316 D245 -1.29011 0.00036 -0.00066 -0.00039 -0.00104 -1.29116 D246 2.91765 0.00005 -0.00080 -0.00027 -0.00107 2.91658 D247 3.07421 0.00063 -0.00091 -0.00022 -0.00113 3.07308 D248 0.90007 0.00117 -0.00094 -0.00037 -0.00131 0.89876 D249 -1.17536 0.00087 -0.00108 -0.00025 -0.00134 -1.17669 D250 -1.17175 -0.00049 -0.00064 -0.00018 -0.00082 -1.17257 D251 2.93729 0.00006 -0.00067 -0.00032 -0.00100 2.93630 D252 0.86187 -0.00025 -0.00082 -0.00021 -0.00102 0.86084 D253 1.58665 -0.00174 0.00269 0.00162 0.00431 1.59096 D254 -0.59602 -0.00119 0.00273 0.00145 0.00418 -0.59184 D255 -2.62123 -0.00131 0.00267 0.00156 0.00423 -2.61701 D256 1.91035 -0.00061 0.01237 0.00124 0.01361 1.92396 D257 -0.22879 -0.00049 0.01325 0.00147 0.01473 -0.21407 D258 -2.31188 -0.00112 0.01262 0.00133 0.01395 -2.29792 D259 -2.95368 0.00027 0.00297 0.00146 0.00442 -2.94925 D260 -0.85313 -0.00082 0.00305 0.00140 0.00445 -0.84868 D261 1.25270 0.00044 0.00292 0.00142 0.00435 1.25704 D262 1.04086 0.00020 -0.00044 -0.00046 -0.00090 1.03996 D263 -3.07707 0.00036 -0.00037 -0.00038 -0.00075 -3.07782 D264 -1.00079 0.00042 -0.00025 -0.00045 -0.00070 -1.00149 Item Value Threshold Converged? Maximum Force 0.005749 0.002500 NO RMS Force 0.000984 0.001667 YES Maximum Displacement 0.019747 0.010000 NO RMS Displacement 0.003925 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079993 0.765989 -1.595643 2 6 0 0.736842 -0.546752 -1.488301 3 8 0 -0.881866 0.780390 -0.405046 4 6 0 0.797962 2.022401 -1.688571 5 8 0 1.987607 -0.540033 -2.203411 6 6 0 0.044144 -1.763328 -2.113254 7 6 0 -1.933983 1.691844 -0.322848 8 6 0 2.072611 1.830959 -2.512218 9 8 0 0.018911 3.073437 -2.270501 10 6 0 2.818427 0.580084 -2.061751 11 8 0 -1.264964 -2.010654 -1.622799 12 8 0 -2.955190 0.979020 0.375213 13 6 0 -1.549739 3.000636 0.432682 14 8 0 2.873592 3.008719 -2.436961 15 8 0 3.229514 0.827644 -0.721467 16 6 0 -1.475058 -3.215193 -0.946061 17 6 0 -4.204697 1.655148 0.550438 18 6 0 -2.719555 3.491743 1.281617 19 8 0 -0.403677 2.783430 1.249294 20 6 0 4.035458 -0.179148 -0.088708 21 8 0 -1.204368 -3.157139 0.445051 22 6 0 -2.941603 -3.615665 -1.169989 23 6 0 -4.040512 3.186796 0.589342 24 6 0 -5.248222 1.183758 -0.460933 25 8 0 -2.546715 4.882119 1.509509 26 6 0 3.785782 -0.059556 1.426409 27 6 0 5.520871 0.039814 -0.411157 28 6 0 -2.027904 -2.263175 1.222445 29 6 0 -3.822928 -2.581691 -0.475117 30 8 0 -3.221373 -3.699998 -2.551121 31 8 0 -5.070457 3.801013 1.369835 32 8 0 -5.723401 -0.093031 -0.044484 33 8 0 4.656122 -0.960829 2.137097 34 6 0 2.361405 -0.389117 1.848053 35 6 0 6.416533 -0.867907 0.450756 36 8 0 5.796083 -0.117948 -1.800647 37 6 0 -3.528917 -2.587050 1.026235 38 6 0 -1.635451 -2.453264 2.673532 39 8 0 -5.211036 -2.802767 -0.784941 40 6 0 6.028324 -0.776757 1.930050 41 8 0 1.997217 -1.659109 1.335582 42 8 0 7.791698 -0.591253 0.249764 43 8 0 -4.352473 -1.709777 1.767280 44 8 0 -0.342362 -1.872138 2.905696 45 8 0 6.503720 0.482901 2.387640 46 1 0 -0.734839 0.741438 -2.479655 47 1 0 0.934234 -0.739192 -0.432145 48 1 0 1.087517 2.289631 -0.665948 49 1 0 0.688172 -2.634806 -1.948654 50 1 0 -0.032213 -1.598561 -3.195942 51 1 0 -2.283659 1.963558 -1.332779 52 1 0 1.810678 1.708649 -3.568020 53 1 0 0.638080 3.817047 -2.374411 54 1 0 3.692144 0.375736 -2.684234 55 1 0 -1.332995 3.760625 -0.327577 56 1 0 3.362949 2.937766 -1.598357 57 1 0 -0.800286 -3.994133 -1.321205 58 1 0 -4.554498 1.357721 1.545192 59 1 0 -2.701837 2.936706 2.233170 60 1 0 -0.240974 3.630330 1.697098 61 1 0 3.708433 -1.170668 -0.421078 62 1 0 -3.088845 -4.596124 -0.682899 63 1 0 -4.030756 3.622758 -0.422349 64 1 0 -4.801609 1.144172 -1.463481 65 1 0 -6.087810 1.898447 -0.493425 66 1 0 -3.371766 5.181737 1.928637 67 1 0 4.000886 0.974893 1.730739 68 1 0 5.769025 1.083196 -0.189104 69 1 0 -1.845328 -1.225111 0.924313 70 1 0 -3.591111 -1.595092 -0.884454 71 1 0 -4.187237 -3.609987 -2.622207 72 1 0 -5.839091 3.962832 0.803551 73 1 0 -5.948445 -0.657431 -0.800008 74 1 0 2.326202 -0.377385 2.948143 75 1 0 1.694249 0.405801 1.485223 76 1 0 6.245458 -1.913536 0.152918 77 1 0 5.766956 -1.067261 -2.006126 78 1 0 -3.706695 -3.610408 1.404382 79 1 0 -1.622111 -3.527573 2.904911 80 1 0 -2.385364 -1.957675 3.301163 81 1 0 -5.527593 -3.526004 -0.216160 82 1 0 6.509029 -1.586043 2.495185 83 1 0 1.111441 -1.871100 1.698594 84 1 0 8.049247 0.075358 0.904948 85 1 0 -4.825772 -1.120017 1.144506 86 1 0 -0.042806 -2.158191 3.781590 87 1 0 6.317507 0.532513 3.339239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1022244 0.0470251 0.0409348 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.4955902419 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2519.33456526 A.U. after 7 cycles Convg = 0.9483D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005711975 RMS 0.000982676 Step number 98 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.30D+00 RLast= 4.80D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00036 0.00133 0.00200 0.00234 0.00259 Eigenvalues --- 0.00326 0.00337 0.00416 0.00447 0.00485 Eigenvalues --- 0.00523 0.00593 0.00606 0.00670 0.00756 Eigenvalues --- 0.00867 0.00942 0.00988 0.01018 0.01078 Eigenvalues --- 0.01156 0.01174 0.01240 0.01320 0.01329 Eigenvalues --- 0.01376 0.01474 0.01505 0.01626 0.01752 Eigenvalues --- 0.02209 0.02408 0.02561 0.02708 0.02873 Eigenvalues --- 0.03008 0.03077 0.03149 0.03278 0.03401 Eigenvalues --- 0.03443 0.03854 0.04260 0.04313 0.04385 Eigenvalues --- 0.04488 0.04520 0.04534 0.04629 0.04655 Eigenvalues --- 0.04689 0.04783 0.04801 0.04845 0.04905 Eigenvalues --- 0.04939 0.04973 0.05057 0.05121 0.05199 Eigenvalues --- 0.05242 0.05279 0.05287 0.05437 0.05564 Eigenvalues --- 0.05645 0.05655 0.05769 0.05814 0.05872 Eigenvalues --- 0.05957 0.05980 0.06067 0.06106 0.06224 Eigenvalues --- 0.06291 0.06367 0.06441 0.06480 0.06545 Eigenvalues --- 0.06658 0.06729 0.06814 0.06921 0.06976 Eigenvalues --- 0.07038 0.07121 0.07151 0.07276 0.07285 Eigenvalues --- 0.07363 0.07563 0.07584 0.07777 0.08181 Eigenvalues --- 0.08334 0.08622 0.08972 0.09082 0.09307 Eigenvalues --- 0.09731 0.10152 0.10421 0.10798 0.10888 Eigenvalues --- 0.11144 0.11273 0.11381 0.11623 0.11744 Eigenvalues --- 0.11864 0.12491 0.13157 0.13490 0.13763 Eigenvalues --- 0.13841 0.14015 0.14519 0.14896 0.15355 Eigenvalues --- 0.15893 0.15981 0.16022 0.16031 0.16041 Eigenvalues --- 0.16093 0.16123 0.16176 0.16326 0.16416 Eigenvalues --- 0.16494 0.16631 0.16709 0.17006 0.17018 Eigenvalues --- 0.17286 0.17585 0.17755 0.18048 0.18519 Eigenvalues --- 0.18770 0.18999 0.19399 0.19688 0.19841 Eigenvalues --- 0.19989 0.20107 0.20260 0.20993 0.21348 Eigenvalues --- 0.21453 0.21948 0.22363 0.22580 0.23378 Eigenvalues --- 0.23989 0.24554 0.25342 0.25659 0.26091 Eigenvalues --- 0.26150 0.26385 0.26686 0.26822 0.27023 Eigenvalues --- 0.27110 0.27155 0.27242 0.27716 0.27844 Eigenvalues --- 0.27869 0.28225 0.28534 0.28822 0.29062 Eigenvalues --- 0.29622 0.31396 0.31870 0.33846 0.33945 Eigenvalues --- 0.34176 0.34203 0.34252 0.34261 0.34292 Eigenvalues --- 0.34311 0.34324 0.34338 0.34370 0.34395 Eigenvalues --- 0.34412 0.34430 0.34443 0.34464 0.34526 Eigenvalues --- 0.34542 0.34567 0.34604 0.34619 0.34647 Eigenvalues --- 0.34678 0.34732 0.34801 0.34863 0.34913 Eigenvalues --- 0.35182 0.35615 0.36563 0.37417 0.37628 Eigenvalues --- 0.37968 0.38189 0.38533 0.38671 0.38781 Eigenvalues --- 0.39063 0.39532 0.39975 0.40580 0.40807 Eigenvalues --- 0.41065 0.41246 0.41325 0.41546 0.41735 Eigenvalues --- 0.42015 0.42081 0.42294 0.42623 0.42836 Eigenvalues --- 0.43079 0.45743 0.46181 0.48849 0.49710 Eigenvalues --- 0.51029 0.51093 0.51164 0.51238 0.51304 Eigenvalues --- 0.51340 0.51385 0.51423 0.51478 0.51496 Eigenvalues --- 0.51707 0.52257 0.53471 0.54663 0.66503 Eigenvalues --- 0.79905 2.31847 4.39070 6.052481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000002468.47257 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.50735 -0.50735 Cosine: 0.967 > 0.500 Length: 1.218 GDIIS step was calculated using 2 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00424210 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92879 0.00098 -0.00003 -0.00011 -0.00013 2.92866 R2 2.71275 -0.00072 -0.00004 -0.00003 -0.00007 2.71268 R3 2.90183 0.00032 -0.00005 0.00010 0.00006 2.90189 R4 2.07947 0.00036 0.00001 0.00002 0.00002 2.07949 R5 2.72267 -0.00052 -0.00002 -0.00003 -0.00005 2.72262 R6 2.89718 0.00064 -0.00004 -0.00001 -0.00006 2.89712 R7 2.06271 0.00026 0.00000 0.00002 0.00002 2.06274 R8 2.63510 -0.00016 0.00008 -0.00001 0.00006 2.63517 R9 2.89059 -0.00059 0.00005 0.00004 0.00009 2.89068 R10 2.70583 -0.00018 -0.00009 0.00005 -0.00005 2.70579 R11 2.07096 0.00036 0.00003 -0.00003 -0.00001 2.07096 R12 2.64898 0.00107 0.00012 0.00003 0.00015 2.64913 R13 2.68280 -0.00102 -0.00001 -0.00009 -0.00010 2.68270 R14 2.07125 0.00014 -0.00000 0.00001 0.00001 2.07125 R15 2.07456 0.00007 -0.00001 0.00000 -0.00001 2.07456 R16 2.69793 0.00075 -0.00005 0.00007 0.00002 2.69795 R17 2.94664 0.00015 0.00003 0.00011 0.00014 2.94678 R18 2.08390 -0.00033 0.00002 -0.00003 -0.00001 2.08389 R19 2.88073 -0.00162 -0.00003 0.00005 0.00001 2.88075 R20 2.69533 -0.00064 0.00009 -0.00005 0.00004 2.69537 R21 2.06861 0.00020 -0.00002 0.00002 0.00000 2.06862 R22 1.83909 0.00004 0.00007 -0.00010 -0.00003 1.83905 R23 2.69022 0.00098 -0.00018 -0.00002 -0.00021 2.69001 R24 2.06372 -0.00043 0.00002 -0.00001 0.00000 2.06372 R25 2.64091 0.00189 -0.00013 -0.00006 -0.00019 2.64072 R26 2.70509 0.00085 0.00012 -0.00002 0.00010 2.70520 R27 2.88476 0.00075 -0.00004 -0.00007 -0.00012 2.88464 R28 2.69078 -0.00018 0.00001 -0.00001 0.00000 2.69078 R29 2.07229 0.00027 -0.00002 -0.00001 -0.00002 2.07227 R30 1.83971 -0.00006 -0.00001 -0.00001 -0.00002 1.83969 R31 2.71461 0.00053 0.00003 -0.00002 0.00001 2.71462 R32 2.68037 -0.00213 0.00004 -0.00002 0.00002 2.68039 R33 2.90384 0.00007 0.00003 -0.00007 -0.00004 2.90380 R34 2.07250 -0.00020 0.00001 -0.00000 0.00000 2.07251 R35 2.91190 -0.00040 -0.00012 -0.00001 -0.00014 2.91177 R36 2.88703 -0.00034 0.00013 0.00013 0.00026 2.88729 R37 2.07040 0.00034 -0.00001 -0.00000 -0.00001 2.07039 R38 2.87659 0.00075 -0.00008 0.00001 -0.00007 2.87652 R39 2.68245 0.00011 0.00002 0.00001 0.00003 2.68248 R40 2.08199 -0.00023 0.00000 -0.00000 0.00000 2.08199 R41 1.83629 -0.00011 -0.00001 -0.00000 -0.00001 1.83627 R42 2.91056 0.00125 -0.00001 -0.00003 -0.00003 2.91052 R43 2.90205 0.00148 -0.00002 0.00006 0.00004 2.90209 R44 2.07055 0.00016 -0.00000 0.00001 0.00001 2.07056 R45 2.72653 -0.00150 0.00000 -0.00009 -0.00009 2.72645 R46 2.88373 0.00084 -0.00001 0.00005 0.00005 2.88377 R47 2.66773 0.00008 -0.00004 -0.00001 -0.00006 2.66768 R48 2.08747 -0.00012 -0.00001 -0.00000 -0.00001 2.08746 R49 2.70384 -0.00014 -0.00000 -0.00002 -0.00003 2.70381 R50 2.08186 -0.00025 0.00001 0.00000 0.00001 2.08187 R51 2.69206 0.00023 0.00017 0.00017 0.00033 2.69239 R52 2.07537 0.00010 -0.00006 -0.00003 -0.00009 2.07529 R53 2.08448 -0.00051 -0.00004 -0.00006 -0.00010 2.08439 R54 1.83814 -0.00003 -0.00000 -0.00001 -0.00001 1.83813 R55 2.72203 -0.00036 -0.00006 -0.00001 -0.00007 2.72196 R56 2.87539 0.00023 -0.00001 -0.00001 -0.00002 2.87537 R57 2.07781 0.00004 0.00001 0.00000 0.00001 2.07783 R58 2.90862 0.00025 0.00006 -0.00005 0.00001 2.90863 R59 2.69331 -0.00047 0.00002 -0.00005 -0.00003 2.69328 R60 2.06969 0.00015 -0.00003 0.00001 -0.00002 2.06967 R61 2.92538 0.00055 0.00000 0.00003 0.00003 2.92541 R62 2.86330 -0.00071 -0.00002 -0.00001 -0.00003 2.86326 R63 2.06991 -0.00035 -0.00001 -0.00003 -0.00005 2.06987 R64 2.89105 0.00086 0.00001 -0.00001 -0.00000 2.89105 R65 2.71997 0.00092 0.00023 0.00017 0.00040 2.72037 R66 2.06549 -0.00025 -0.00001 -0.00001 -0.00002 2.06547 R67 1.83804 0.00009 -0.00002 -0.00000 -0.00002 1.83802 R68 1.82988 -0.00007 0.00000 -0.00001 -0.00001 1.82987 R69 1.83217 0.00039 0.00005 0.00007 0.00012 1.83229 R70 2.64541 -0.00042 0.00004 0.00000 0.00004 2.64545 R71 2.67791 -0.00107 0.00001 -0.00006 -0.00005 2.67785 R72 2.08005 0.00024 -0.00002 0.00002 -0.00001 2.08004 R73 2.07753 -0.00011 0.00002 0.00001 0.00003 2.07756 R74 2.89525 0.00060 0.00000 -0.00002 -0.00002 2.89523 R75 2.67782 -0.00313 0.00004 -0.00003 0.00001 2.67784 R76 2.07983 -0.00075 0.00001 0.00000 0.00001 2.07984 R77 1.83631 -0.00017 0.00002 -0.00000 0.00002 1.83633 R78 2.67047 -0.00130 -0.00005 0.00002 -0.00003 2.67044 R79 2.08886 0.00036 0.00010 0.00009 0.00019 2.08905 R80 2.71469 -0.00117 0.00011 0.00005 0.00017 2.71486 R81 2.07685 0.00027 -0.00003 0.00000 -0.00003 2.07682 R82 2.07173 0.00014 -0.00001 -0.00001 -0.00002 2.07171 R83 1.83876 -0.00082 0.00002 0.00001 0.00003 1.83880 R84 2.68722 0.00054 -0.00006 0.00002 -0.00004 2.68718 R85 2.07474 -0.00033 0.00002 -0.00001 0.00001 2.07475 R86 1.85282 -0.00042 0.00003 0.00002 0.00005 1.85286 R87 1.83213 0.00225 -0.00004 0.00001 -0.00002 1.83210 R88 1.85123 0.00008 0.00010 0.00003 0.00012 1.85136 R89 1.83094 -0.00015 -0.00000 0.00000 -0.00000 1.83094 R90 1.83477 -0.00029 0.00001 0.00000 0.00001 1.83477 A1 1.81879 0.00276 0.00004 0.00005 0.00009 1.81888 A2 1.97783 -0.00016 -0.00020 -0.00012 -0.00032 1.97751 A3 1.92877 -0.00022 0.00003 -0.00001 0.00002 1.92879 A4 1.94052 -0.00216 0.00006 -0.00000 0.00006 1.94057 A5 1.91144 0.00015 0.00004 0.00004 0.00008 1.91152 A6 1.88586 -0.00031 0.00004 0.00004 0.00008 1.88595 A7 2.00337 -0.00072 -0.00008 -0.00033 -0.00041 2.00296 A8 1.98861 -0.00003 0.00007 0.00023 0.00030 1.98892 A9 1.88773 0.00058 0.00002 0.00004 0.00007 1.88780 A10 1.76564 -0.00071 0.00005 -0.00003 0.00002 1.76566 A11 1.90084 -0.00018 0.00005 0.00013 0.00018 1.90101 A12 1.91370 0.00106 -0.00012 -0.00004 -0.00016 1.91354 A13 2.06793 -0.00569 0.00009 0.00022 0.00032 2.06825 A14 1.98955 0.00009 -0.00003 -0.00008 -0.00011 1.98944 A15 1.89031 -0.00036 0.00007 -0.00005 0.00003 1.89034 A16 1.86932 0.00030 -0.00001 -0.00001 -0.00003 1.86929 A17 1.90331 -0.00039 -0.00018 0.00014 -0.00003 1.90327 A18 1.88894 0.00041 0.00006 0.00017 0.00022 1.88916 A19 1.92197 -0.00002 0.00010 -0.00018 -0.00008 1.92189 A20 2.05793 0.00075 -0.00014 -0.00026 -0.00040 2.05753 A21 1.99770 0.00050 -0.00013 -0.00005 -0.00019 1.99751 A22 1.87993 0.00102 0.00003 -0.00009 -0.00006 1.87988 A23 1.89056 -0.00173 0.00005 0.00008 0.00013 1.89069 A24 1.92989 -0.00101 -0.00003 -0.00002 -0.00005 1.92984 A25 1.87834 0.00112 0.00001 0.00005 0.00007 1.87841 A26 1.88421 0.00003 0.00008 0.00004 0.00013 1.88434 A27 1.81539 0.00199 -0.00017 -0.00013 -0.00030 1.81509 A28 1.97280 -0.00098 -0.00015 -0.00003 -0.00018 1.97262 A29 1.92444 -0.00042 -0.00000 -0.00006 -0.00006 1.92438 A30 1.93738 -0.00031 0.00023 0.00022 0.00046 1.93784 A31 1.92197 0.00010 0.00008 0.00000 0.00008 1.92205 A32 1.89133 -0.00031 0.00001 -0.00001 0.00000 1.89133 A33 1.92973 0.00018 0.00020 0.00007 0.00027 1.92999 A34 1.91368 0.00002 -0.00010 0.00034 0.00023 1.91392 A35 1.91127 -0.00038 -0.00008 -0.00013 -0.00021 1.91106 A36 1.96842 -0.00036 0.00003 -0.00010 -0.00007 1.96835 A37 1.88640 0.00019 -0.00000 -0.00013 -0.00014 1.88627 A38 1.85202 0.00035 -0.00005 -0.00006 -0.00012 1.85190 A39 1.83186 -0.00003 -0.00025 0.00044 0.00018 1.83204 A40 1.91330 -0.00055 -0.00009 0.00012 0.00002 1.91333 A41 1.98805 0.00350 0.00001 -0.00005 -0.00004 1.98800 A42 1.84114 -0.00043 -0.00007 0.00001 -0.00006 1.84107 A43 1.85125 -0.00324 0.00017 0.00003 0.00019 1.85144 A44 1.95684 0.00045 -0.00007 -0.00012 -0.00019 1.95666 A45 1.91575 0.00041 0.00005 0.00001 0.00006 1.91581 A46 2.04438 -0.00431 0.00035 0.00044 0.00079 2.04516 A47 2.03576 -0.00045 0.00038 0.00054 0.00092 2.03668 A48 1.92906 0.00016 0.00015 0.00020 0.00035 1.92941 A49 1.92643 -0.00038 -0.00001 0.00004 0.00003 1.92646 A50 1.86971 0.00013 -0.00008 -0.00008 -0.00017 1.86955 A51 1.92509 0.00089 -0.00003 -0.00002 -0.00004 1.92505 A52 1.89025 -0.00072 -0.00005 -0.00012 -0.00017 1.89008 A53 1.92222 -0.00012 0.00002 -0.00003 -0.00002 1.92220 A54 1.84165 -0.00055 0.00005 0.00002 0.00007 1.84172 A55 2.04299 0.00571 0.00000 -0.00007 -0.00006 2.04292 A56 1.99431 0.00012 0.00017 0.00013 0.00030 1.99461 A57 1.87291 0.00049 -0.00029 -0.00016 -0.00046 1.87245 A58 1.93268 -0.00082 0.00011 0.00005 0.00016 1.93284 A59 1.91317 0.00047 -0.00008 -0.00016 -0.00024 1.91293 A60 1.82052 -0.00052 -0.00002 0.00007 0.00005 1.82056 A61 1.93077 0.00026 0.00014 0.00008 0.00022 1.93099 A62 1.96013 0.00040 0.00002 0.00007 0.00009 1.96022 A63 1.94921 -0.00264 0.00004 0.00019 0.00023 1.94944 A64 1.83548 0.00099 0.00003 -0.00000 0.00003 1.83552 A65 1.97816 0.00258 0.00004 -0.00007 -0.00003 1.97813 A66 1.85557 -0.00104 -0.00008 -0.00009 -0.00016 1.85540 A67 1.87467 -0.00036 -0.00007 -0.00012 -0.00019 1.87447 A68 1.92585 -0.00027 -0.00002 0.00003 0.00000 1.92585 A69 1.88713 -0.00006 -0.00002 -0.00013 -0.00014 1.88699 A70 1.88169 0.00025 0.00002 0.00004 0.00006 1.88175 A71 1.95508 0.00008 0.00003 0.00003 0.00006 1.95514 A72 1.88159 0.00016 -0.00003 0.00005 0.00003 1.88162 A73 1.93139 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-0.00074 -0.00014 2.72306 D180 0.65633 0.00005 0.00053 -0.00085 -0.00032 0.65601 D181 -2.56247 0.00147 0.00852 0.00389 0.01241 -2.55006 D182 -0.45325 0.00061 0.00873 0.00428 0.01302 -0.44024 D183 1.63140 0.00149 0.00836 0.00398 0.01234 1.64374 D184 1.02089 -0.00077 0.00034 0.00012 0.00045 1.02135 D185 -3.09277 0.00156 0.00024 0.00031 0.00054 -3.09222 D186 -1.05191 0.00005 0.00034 0.00022 0.00056 -1.05135 D187 0.92203 0.00084 -0.00007 0.00030 0.00023 0.92226 D188 3.03690 0.00049 -0.00002 0.00034 0.00032 3.03722 D189 -1.21601 0.00005 0.00000 0.00020 0.00021 -1.21580 D190 -1.20155 0.00003 0.00003 0.00025 0.00028 -1.20126 D191 0.91333 -0.00031 0.00008 0.00029 0.00038 0.91370 D192 2.94361 -0.00075 0.00011 0.00016 0.00026 2.94387 D193 3.02436 0.00088 -0.00010 0.00030 0.00020 3.02456 D194 -1.14395 0.00053 -0.00005 0.00034 0.00029 -1.14366 D195 0.88633 0.00009 -0.00003 0.00021 0.00018 0.88650 D196 -0.85899 -0.00050 0.00064 -0.00049 0.00015 -0.85885 D197 -3.04956 0.00062 0.00062 -0.00051 0.00011 -3.04946 D198 1.17115 0.00062 0.00055 -0.00049 0.00006 1.17121 D199 -3.05688 -0.00127 0.00066 -0.00064 0.00002 -3.05686 D200 1.03573 -0.00015 0.00064 -0.00066 -0.00002 1.03571 D201 -1.02674 -0.00015 0.00057 -0.00064 -0.00007 -1.02680 D202 1.21519 -0.00064 0.00075 -0.00063 0.00012 1.21531 D203 -0.97538 0.00048 0.00074 -0.00065 0.00008 -0.97530 D204 -3.03785 0.00047 0.00067 -0.00063 0.00004 -3.03781 D205 -1.29532 -0.00023 0.00280 -0.00099 0.00181 -1.29350 D206 0.89396 -0.00003 0.00293 -0.00105 0.00188 0.89584 D207 2.94141 -0.00035 0.00282 -0.00099 0.00183 2.94324 D208 -0.93581 -0.00044 0.00017 0.00024 0.00041 -0.93540 D209 -3.12835 -0.00141 0.00041 0.00038 0.00079 -3.12756 D210 1.09647 -0.00067 -0.00003 0.00017 0.00013 1.09660 D211 -2.99775 0.00051 0.00005 0.00016 0.00022 -2.99753 D212 1.09289 -0.00047 0.00029 0.00031 0.00060 1.09350 D213 -0.96547 0.00028 -0.00015 0.00009 -0.00006 -0.96553 D214 1.18383 0.00021 0.00016 0.00026 0.00042 1.18426 D215 -1.00871 -0.00077 0.00040 0.00041 0.00081 -1.00790 D216 -3.06707 -0.00002 -0.00005 0.00019 0.00015 -3.06693 D217 1.26176 -0.00106 0.00020 -0.00035 -0.00015 1.26161 D218 -0.85365 -0.00029 0.00021 -0.00033 -0.00012 -0.85377 D219 -2.92770 -0.00048 0.00011 -0.00039 -0.00028 -2.92798 D220 -2.91768 -0.00066 0.00039 -0.00015 0.00024 -2.91744 D221 1.25009 0.00011 0.00040 -0.00013 0.00027 1.25037 D222 -0.82396 -0.00008 0.00030 -0.00019 0.00011 -0.82384 D223 -0.82309 -0.00045 0.00011 -0.00032 -0.00021 -0.82330 D224 -2.93850 0.00032 0.00012 -0.00029 -0.00017 -2.93867 D225 1.27063 0.00013 0.00002 -0.00035 -0.00033 1.27030 D226 1.02679 -0.00016 0.00026 -0.00064 -0.00038 1.02641 D227 -3.08427 -0.00058 -0.00055 -0.00126 -0.00181 -3.08608 D228 -1.00427 -0.00004 0.00027 -0.00069 -0.00042 -1.00469 D229 -3.08814 -0.00026 0.00013 -0.00091 -0.00078 -3.08892 D230 -0.91602 -0.00068 -0.00068 -0.00153 -0.00221 -0.91823 D231 1.16398 -0.00014 0.00014 -0.00096 -0.00082 1.16316 D232 -1.04649 -0.00009 0.00016 -0.00091 -0.00076 -1.04725 D233 1.12563 -0.00052 -0.00066 -0.00153 -0.00219 1.12344 D234 -3.07756 0.00003 0.00017 -0.00096 -0.00080 -3.07835 D235 1.39398 0.00029 -0.00176 -0.00089 -0.00264 1.39133 D236 -0.76183 0.00068 -0.00173 -0.00088 -0.00261 -0.76444 D237 -2.84441 0.00001 -0.00171 -0.00089 -0.00260 -2.84701 D238 -0.99320 0.00071 -0.00010 0.00013 0.00003 -0.99317 D239 1.11047 -0.00018 0.00004 0.00004 0.00007 1.11054 D240 -3.07984 0.00018 -0.00004 0.00008 0.00004 -3.07980 D241 3.04884 -0.00086 -0.00061 0.00037 -0.00025 3.04860 D242 0.97171 0.00000 -0.00072 0.00038 -0.00034 0.97137 D243 -1.13013 0.00006 -0.00069 0.00039 -0.00030 -1.13043 D244 0.88316 -0.00019 -0.00044 0.00009 -0.00035 0.88282 D245 -1.29116 0.00036 -0.00053 0.00018 -0.00035 -1.29151 D246 2.91658 0.00005 -0.00054 0.00017 -0.00037 2.91621 D247 3.07308 0.00063 -0.00058 0.00017 -0.00041 3.07267 D248 0.89876 0.00119 -0.00066 0.00026 -0.00041 0.89835 D249 -1.17669 0.00087 -0.00068 0.00025 -0.00043 -1.17712 D250 -1.17257 -0.00050 -0.00042 0.00015 -0.00027 -1.17284 D251 2.93630 0.00006 -0.00051 0.00024 -0.00027 2.93602 D252 0.86084 -0.00026 -0.00052 0.00023 -0.00029 0.86055 D253 1.59096 -0.00175 0.00219 -0.00120 0.00099 1.59195 D254 -0.59184 -0.00120 0.00212 -0.00117 0.00095 -0.59089 D255 -2.61701 -0.00132 0.00214 -0.00121 0.00093 -2.61608 D256 1.92396 -0.00063 0.00690 0.00511 0.01202 1.93598 D257 -0.21407 -0.00051 0.00747 0.00541 0.01288 -0.20119 D258 -2.29792 -0.00115 0.00708 0.00513 0.01221 -2.28571 D259 -2.94925 0.00027 0.00224 0.00104 0.00328 -2.94597 D260 -0.84868 -0.00083 0.00226 0.00105 0.00331 -0.84537 D261 1.25704 0.00044 0.00220 0.00106 0.00327 1.26031 D262 1.03996 0.00021 -0.00046 -0.00034 -0.00079 1.03916 D263 -3.07782 0.00036 -0.00038 -0.00039 -0.00077 -3.07859 D264 -1.00149 0.00043 -0.00035 -0.00039 -0.00075 -1.00223 Item Value Threshold Converged? Maximum Force 0.005712 0.002500 NO RMS Force 0.000983 0.001667 YES Maximum Displacement 0.017758 0.010000 NO RMS Displacement 0.004244 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079760 0.770785 -1.594632 2 6 0 0.738646 -0.541032 -1.489000 3 8 0 -0.883955 0.781227 -0.405607 4 6 0 0.797052 2.028384 -1.682662 5 8 0 1.989089 -0.531433 -2.204583 6 6 0 0.047664 -1.757957 -2.115097 7 6 0 -1.938198 1.690259 -0.323273 8 6 0 2.072700 1.840686 -2.505713 9 8 0 0.017614 3.080479 -2.262094 10 6 0 2.819210 0.588817 -2.059150 11 8 0 -1.260724 -2.007829 -1.624161 12 8 0 -2.959038 0.973195 0.370996 13 6 0 -1.557871 2.998110 0.436011 14 8 0 2.872876 3.018724 -2.426007 15 8 0 3.230076 0.832072 -0.718126 16 6 0 -1.469798 -3.213437 -0.949220 17 6 0 -4.209830 1.646230 0.549374 18 6 0 -2.729434 3.484692 1.285033 19 8 0 -0.412025 2.781681 1.253135 20 6 0 4.036835 -0.176297 -0.088914 21 8 0 -1.199477 -3.157523 0.442060 22 6 0 -2.936192 -3.614026 -1.173793 23 6 0 -4.049119 3.178098 0.591137 24 6 0 -5.254182 1.174510 -0.461196 25 8 0 -2.559869 4.875014 1.515814 26 6 0 3.788147 -0.061594 1.426725 27 6 0 5.521997 0.044431 -0.411420 28 6 0 -2.023058 -2.264285 1.220157 29 6 0 -3.817556 -2.580571 -0.478145 30 8 0 -3.215701 -3.697184 -2.555018 31 8 0 -5.081077 3.788349 1.372053 32 8 0 -5.731359 -0.101523 -0.044114 33 8 0 4.658941 -0.965252 2.133744 34 6 0 2.364046 -0.392313 1.848357 35 6 0 6.418535 -0.865839 0.446898 36 8 0 5.796666 -0.108354 -1.801556 37 6 0 -3.524205 -2.587248 1.023331 38 6 0 -1.630862 -2.455896 2.671095 39 8 0 -5.205661 -2.801723 -0.788919 40 6 0 6.031024 -0.780151 1.926691 41 8 0 1.999225 -1.660689 1.332424 42 8 0 7.793429 -0.587671 0.246105 43 8 0 -4.346069 -1.708958 1.765022 44 8 0 -0.337581 -1.875230 2.903885 45 8 0 6.506363 0.477898 2.388677 46 1 0 -0.732782 0.747616 -2.480042 47 1 0 0.936573 -0.734505 -0.433119 48 1 0 1.085153 2.292711 -0.658878 49 1 0 0.693140 -2.628582 -1.951640 50 1 0 -0.029510 -1.592134 -3.197562 51 1 0 -2.286446 1.963611 -1.333249 52 1 0 1.811685 1.721776 -3.562133 53 1 0 0.636014 3.825117 -2.363009 54 1 0 3.693030 0.387090 -2.682346 55 1 0 -1.342248 3.760428 -0.322214 56 1 0 3.361304 2.945643 -1.587055 57 1 0 -0.794582 -3.991438 -1.325517 58 1 0 -4.557509 1.346165 1.544073 59 1 0 -2.711152 2.927811 2.235498 60 1 0 -0.250881 3.628354 1.701918 61 1 0 3.710089 -1.166942 -0.424170 62 1 0 -3.083398 -4.594896 -0.687536 63 1 0 -4.039673 3.615969 -0.419740 64 1 0 -4.808037 1.133926 -1.463862 65 1 0 -6.093297 1.889662 -0.493962 66 1 0 -3.385869 5.171877 1.935019 67 1 0 4.003565 0.971861 1.734219 68 1 0 5.769783 1.087151 -0.185918 69 1 0 -1.840390 -1.225940 0.923147 70 1 0 -3.585770 -1.593539 -0.886429 71 1 0 -4.181390 -3.605740 -2.626519 72 1 0 -5.849605 3.949659 0.805489 73 1 0 -5.946710 -0.670040 -0.799459 74 1 0 2.329583 -0.383790 2.948497 75 1 0 1.696802 0.403831 1.488334 76 1 0 6.247767 -1.910503 0.145488 77 1 0 5.766251 -1.056827 -2.010733 78 1 0 -3.702809 -3.610973 1.400391 79 1 0 -1.617753 -3.530402 2.901493 80 1 0 -2.380603 -1.960677 3.299206 81 1 0 -5.521924 -3.527166 -0.222760 82 1 0 6.512148 -1.591408 2.488646 83 1 0 1.113757 -1.873507 1.695768 84 1 0 8.051345 0.076129 0.903974 85 1 0 -4.827440 -1.125276 1.142606 86 1 0 -0.036823 -2.164600 3.778276 87 1 0 6.319917 0.524208 3.340402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1023375 0.0470030 0.0409234 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.7619585172 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2519.33456775 A.U. after 8 cycles Convg = 0.3107D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005697246 RMS 0.000983017 Step number 99 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.10D+00 RLast= 3.81D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00029 0.00143 0.00194 0.00242 0.00266 Eigenvalues --- 0.00329 0.00346 0.00416 0.00445 0.00474 Eigenvalues --- 0.00523 0.00592 0.00603 0.00673 0.00762 Eigenvalues --- 0.00866 0.00919 0.00991 0.01030 0.01038 Eigenvalues --- 0.01147 0.01168 0.01243 0.01320 0.01328 Eigenvalues --- 0.01412 0.01484 0.01504 0.01655 0.01750 Eigenvalues --- 0.02179 0.02400 0.02569 0.02718 0.02871 Eigenvalues --- 0.03009 0.03073 0.03148 0.03278 0.03397 Eigenvalues --- 0.03425 0.03850 0.04255 0.04318 0.04394 Eigenvalues --- 0.04491 0.04523 0.04533 0.04629 0.04657 Eigenvalues --- 0.04686 0.04781 0.04801 0.04845 0.04905 Eigenvalues --- 0.04940 0.04971 0.05063 0.05123 0.05200 Eigenvalues --- 0.05246 0.05281 0.05296 0.05449 0.05563 Eigenvalues --- 0.05645 0.05660 0.05771 0.05814 0.05877 Eigenvalues --- 0.05955 0.05979 0.06059 0.06106 0.06222 Eigenvalues --- 0.06292 0.06374 0.06431 0.06480 0.06538 Eigenvalues --- 0.06657 0.06730 0.06814 0.06922 0.06978 Eigenvalues --- 0.07040 0.07121 0.07155 0.07271 0.07284 Eigenvalues --- 0.07367 0.07556 0.07581 0.07746 0.08181 Eigenvalues --- 0.08317 0.08616 0.08971 0.09084 0.09304 Eigenvalues --- 0.09727 0.10165 0.10416 0.10777 0.10901 Eigenvalues --- 0.11133 0.11279 0.11383 0.11635 0.11747 Eigenvalues --- 0.11844 0.12493 0.13155 0.13443 0.13774 Eigenvalues --- 0.13851 0.14014 0.14568 0.14858 0.15335 Eigenvalues --- 0.15897 0.15979 0.16018 0.16031 0.16040 Eigenvalues --- 0.16091 0.16110 0.16173 0.16329 0.16415 Eigenvalues --- 0.16530 0.16633 0.16710 0.17000 0.17026 Eigenvalues --- 0.17298 0.17581 0.17764 0.18065 0.18533 Eigenvalues --- 0.18791 0.19018 0.19403 0.19669 0.19747 Eigenvalues --- 0.19992 0.20108 0.20269 0.21002 0.21257 Eigenvalues --- 0.21463 0.21965 0.22327 0.22452 0.23380 Eigenvalues --- 0.24002 0.24597 0.25306 0.25628 0.26082 Eigenvalues --- 0.26167 0.26328 0.26665 0.26870 0.27036 Eigenvalues --- 0.27124 0.27153 0.27283 0.27699 0.27825 Eigenvalues --- 0.27843 0.28204 0.28535 0.28740 0.29063 Eigenvalues --- 0.29640 0.31391 0.31824 0.33828 0.33938 Eigenvalues --- 0.34170 0.34211 0.34252 0.34261 0.34291 Eigenvalues --- 0.34308 0.34324 0.34334 0.34368 0.34396 Eigenvalues --- 0.34407 0.34428 0.34445 0.34469 0.34507 Eigenvalues --- 0.34543 0.34570 0.34604 0.34618 0.34646 Eigenvalues --- 0.34675 0.34734 0.34800 0.34869 0.34914 Eigenvalues --- 0.35192 0.35641 0.36658 0.37369 0.37662 Eigenvalues --- 0.37984 0.38188 0.38499 0.38735 0.38896 Eigenvalues --- 0.39080 0.39599 0.39975 0.40441 0.40842 Eigenvalues --- 0.41086 0.41269 0.41341 0.41682 0.41743 Eigenvalues --- 0.42029 0.42092 0.42286 0.42716 0.42859 Eigenvalues --- 0.43045 0.45507 0.46454 0.48894 0.49534 Eigenvalues --- 0.51034 0.51089 0.51158 0.51230 0.51323 Eigenvalues --- 0.51365 0.51383 0.51423 0.51479 0.51491 Eigenvalues --- 0.51703 0.52268 0.53220 0.54551 0.65030 Eigenvalues --- 0.78640 2.13367 4.04693 5.952071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001841.14717 Cosine: 0.946 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.59943 -0.59943 Cosine: 0.946 > 0.500 Length: 1.203 GDIIS step was calculated using 2 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00263650 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92866 0.00100 -0.00008 -0.00000 -0.00008 2.92857 R2 2.71268 -0.00073 -0.00004 0.00002 -0.00003 2.71265 R3 2.90189 0.00031 0.00003 0.00002 0.00006 2.90194 R4 2.07949 0.00036 0.00001 -0.00000 0.00001 2.07950 R5 2.72262 -0.00046 -0.00003 0.00001 -0.00002 2.72260 R6 2.89712 0.00069 -0.00003 -0.00000 -0.00004 2.89708 R7 2.06274 0.00026 0.00001 -0.00003 -0.00002 2.06272 R8 2.63517 -0.00015 0.00004 0.00004 0.00007 2.63524 R9 2.89068 -0.00059 0.00005 0.00000 0.00006 2.89073 R10 2.70579 -0.00019 -0.00003 0.00007 0.00005 2.70583 R11 2.07096 0.00037 -0.00000 -0.00001 -0.00002 2.07094 R12 2.64913 0.00108 0.00009 -0.00001 0.00008 2.64921 R13 2.68270 -0.00096 -0.00006 -0.00001 -0.00006 2.68264 R14 2.07125 0.00015 0.00000 0.00000 0.00001 2.07126 R15 2.07456 0.00007 -0.00000 -0.00001 -0.00001 2.07455 R16 2.69795 0.00074 0.00001 0.00001 0.00002 2.69797 R17 2.94678 0.00014 0.00008 -0.00006 0.00002 2.94681 R18 2.08389 -0.00033 -0.00001 0.00001 0.00001 2.08389 R19 2.88075 -0.00162 0.00001 0.00001 0.00002 2.88077 R20 2.69537 -0.00066 0.00002 -0.00007 -0.00005 2.69532 R21 2.06862 0.00020 0.00000 0.00000 0.00000 2.06862 R22 1.83905 0.00005 -0.00002 -0.00003 -0.00005 1.83900 R23 2.69001 0.00100 -0.00012 0.00004 -0.00008 2.68993 R24 2.06372 -0.00044 0.00000 -0.00001 -0.00001 2.06371 R25 2.64072 0.00193 -0.00011 -0.00002 -0.00013 2.64058 R26 2.70520 0.00085 0.00006 -0.00002 0.00004 2.70524 R27 2.88464 0.00076 -0.00007 -0.00002 -0.00009 2.88455 R28 2.69078 -0.00017 0.00000 0.00005 0.00005 2.69084 R29 2.07227 0.00027 -0.00001 -0.00003 -0.00005 2.07222 R30 1.83969 -0.00005 -0.00001 0.00001 -0.00000 1.83969 R31 2.71462 0.00053 0.00001 0.00004 0.00005 2.71467 R32 2.68039 -0.00209 0.00001 -0.00003 -0.00002 2.68037 R33 2.90380 0.00009 -0.00002 0.00005 0.00003 2.90383 R34 2.07251 -0.00020 0.00000 0.00002 0.00003 2.07253 R35 2.91177 -0.00041 -0.00008 0.00002 -0.00007 2.91170 R36 2.88729 -0.00037 0.00015 0.00005 0.00020 2.88749 R37 2.07039 0.00035 -0.00001 -0.00000 -0.00001 2.07038 R38 2.87652 0.00074 -0.00004 -0.00010 -0.00014 2.87638 R39 2.68248 0.00011 0.00002 0.00004 0.00006 2.68255 R40 2.08199 -0.00023 0.00000 0.00000 0.00000 2.08199 R41 1.83627 -0.00010 -0.00001 -0.00000 -0.00001 1.83627 R42 2.91052 0.00120 -0.00002 -0.00005 -0.00007 2.91046 R43 2.90209 0.00149 0.00002 0.00005 0.00008 2.90217 R44 2.07056 0.00016 0.00001 -0.00000 0.00000 2.07056 R45 2.72645 -0.00143 -0.00005 0.00001 -0.00005 2.72640 R46 2.88377 0.00080 0.00003 -0.00000 0.00002 2.88380 R47 2.66768 0.00008 -0.00003 -0.00004 -0.00007 2.66760 R48 2.08746 -0.00012 -0.00001 0.00001 0.00000 2.08746 R49 2.70381 -0.00013 -0.00002 -0.00005 -0.00007 2.70374 R50 2.08187 -0.00025 0.00001 0.00002 0.00002 2.08189 R51 2.69239 0.00020 0.00020 0.00004 0.00024 2.69263 R52 2.07529 0.00010 -0.00005 -0.00002 -0.00008 2.07521 R53 2.08439 -0.00051 -0.00006 0.00000 -0.00005 2.08433 R54 1.83813 -0.00003 -0.00001 0.00000 -0.00000 1.83812 R55 2.72196 -0.00035 -0.00004 0.00004 -0.00000 2.72196 R56 2.87537 0.00018 -0.00001 -0.00000 -0.00002 2.87536 R57 2.07783 0.00004 0.00001 -0.00001 -0.00000 2.07783 R58 2.90863 0.00026 0.00001 0.00003 0.00003 2.90867 R59 2.69328 -0.00047 -0.00002 -0.00005 -0.00007 2.69322 R60 2.06967 0.00015 -0.00001 -0.00001 -0.00002 2.06965 R61 2.92541 0.00056 0.00002 0.00000 0.00002 2.92543 R62 2.86326 -0.00069 -0.00002 -0.00000 -0.00002 2.86324 R63 2.06987 -0.00035 -0.00003 0.00002 -0.00001 2.06986 R64 2.89105 0.00083 -0.00000 0.00003 0.00003 2.89108 R65 2.72037 0.00091 0.00024 0.00004 0.00028 2.72065 R66 2.06547 -0.00025 -0.00001 -0.00001 -0.00002 2.06545 R67 1.83802 0.00009 -0.00001 -0.00000 -0.00002 1.83801 R68 1.82987 -0.00007 -0.00001 0.00001 0.00001 1.82988 R69 1.83229 0.00039 0.00007 0.00006 0.00013 1.83242 R70 2.64545 -0.00043 0.00002 -0.00007 -0.00005 2.64540 R71 2.67785 -0.00108 -0.00003 0.00003 -0.00001 2.67785 R72 2.08004 0.00024 -0.00000 0.00002 0.00001 2.08006 R73 2.07756 -0.00011 0.00002 0.00000 0.00002 2.07758 R74 2.89523 0.00062 -0.00001 -0.00001 -0.00002 2.89521 R75 2.67784 -0.00315 0.00001 0.00004 0.00005 2.67788 R76 2.07984 -0.00076 0.00001 0.00005 0.00006 2.07990 R77 1.83633 -0.00017 0.00001 0.00001 0.00002 1.83634 R78 2.67044 -0.00131 -0.00002 -0.00006 -0.00008 2.67037 R79 2.08905 0.00035 0.00012 -0.00002 0.00010 2.08915 R80 2.71486 -0.00122 0.00010 0.00003 0.00013 2.71499 R81 2.07682 0.00027 -0.00002 -0.00002 -0.00004 2.07678 R82 2.07171 0.00014 -0.00001 -0.00001 -0.00002 2.07169 R83 1.83880 -0.00082 0.00002 0.00001 0.00003 1.83883 R84 2.68718 0.00055 -0.00003 0.00004 0.00002 2.68719 R85 2.07475 -0.00033 0.00001 0.00002 0.00003 2.07478 R86 1.85286 -0.00044 0.00003 0.00002 0.00005 1.85291 R87 1.83210 0.00226 -0.00001 -0.00004 -0.00005 1.83205 R88 1.85136 0.00008 0.00007 0.00005 0.00013 1.85149 R89 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1.45025 0.00006 0.00030 0.00034 0.00064 1.45089 D91 -2.73599 -0.00035 0.00011 0.00053 0.00064 -2.73535 D92 1.40352 -0.00024 0.00012 0.00050 0.00062 1.40414 D93 -0.68520 -0.00017 0.00015 0.00043 0.00058 -0.68462 D94 1.44259 -0.00029 0.00020 0.00046 0.00066 1.44325 D95 -0.70109 -0.00018 0.00021 0.00044 0.00065 -0.70044 D96 -2.78981 -0.00011 0.00024 0.00037 0.00061 -2.78920 D97 -3.12246 -0.00018 -0.00111 -0.00052 -0.00162 -3.12409 D98 -0.98529 0.00038 -0.00085 -0.00055 -0.00140 -0.98668 D99 1.09996 -0.00002 -0.00099 -0.00051 -0.00150 1.09846 D100 -2.67625 -0.00231 -0.00048 -0.00003 -0.00051 -2.67677 D101 1.50670 -0.00145 -0.00039 -0.00002 -0.00042 1.50629 D102 -0.62631 -0.00190 -0.00044 -0.00004 -0.00048 -0.62679 D103 1.09899 0.00117 -0.00077 0.00030 -0.00048 1.09851 D104 -1.00312 0.00009 -0.00044 0.00031 -0.00013 -1.00325 D105 -3.07112 -0.00010 -0.00053 0.00029 -0.00024 -3.07136 D106 -1.15229 -0.00062 0.00051 -0.00026 0.00025 -1.15204 D107 0.98463 -0.00035 0.00045 -0.00023 0.00022 0.98485 D108 3.08693 -0.00068 0.00051 -0.00020 0.00032 3.08724 D109 1.02258 0.00019 0.00046 -0.00019 0.00027 1.02285 D110 -3.12369 0.00047 0.00040 -0.00016 0.00024 -3.12345 D111 -1.02139 0.00013 0.00046 -0.00013 0.00034 -1.02105 D112 3.02078 -0.00002 0.00048 -0.00017 0.00032 3.02109 D113 -1.12549 0.00025 0.00042 -0.00014 0.00029 -1.12520 D114 0.97681 -0.00008 0.00049 -0.00011 0.00038 0.97719 D115 -0.61311 -0.00038 -0.00136 -0.00064 -0.00200 -0.61511 D116 -2.65228 -0.00066 -0.00128 -0.00049 -0.00177 -2.65405 D117 1.48235 -0.00060 -0.00126 -0.00070 -0.00195 1.48040 D118 -2.84280 0.00074 -0.00158 -0.00062 -0.00220 -2.84500 D119 1.40121 0.00046 -0.00150 -0.00047 -0.00197 1.39924 D120 -0.74734 0.00052 -0.00148 -0.00067 -0.00215 -0.74950 D121 1.38533 0.00041 -0.00136 -0.00059 -0.00195 1.38338 D122 -0.65384 0.00013 -0.00129 -0.00043 -0.00172 -0.65556 D123 -2.80240 0.00019 -0.00126 -0.00064 -0.00190 -2.80430 D124 1.33386 0.00020 0.00274 0.00006 0.00279 1.33665 D125 -0.79752 0.00035 0.00235 -0.00004 0.00231 -0.79522 D126 -2.86321 -0.00039 0.00245 0.00003 0.00248 -2.86072 D127 -2.71404 0.00067 0.00291 0.00003 0.00294 -2.71110 D128 1.43777 0.00082 0.00252 -0.00007 0.00245 1.44022 D129 -0.62791 0.00008 0.00263 0.00000 0.00263 -0.62528 D130 -0.67012 0.00063 0.00271 -0.00000 0.00270 -0.66741 D131 -2.80150 0.00078 0.00232 -0.00010 0.00222 -2.79928 D132 1.41601 0.00004 0.00242 -0.00003 0.00239 1.41840 D133 1.15946 0.00038 0.00019 0.00011 0.00030 1.15975 D134 -3.03475 0.00013 0.00004 0.00015 0.00019 -3.03456 D135 -0.96308 0.00023 0.00011 0.00017 0.00028 -0.96280 D136 -3.02043 0.00017 0.00010 0.00014 0.00025 -3.02018 D137 -0.93144 -0.00008 -0.00004 0.00018 0.00014 -0.93130 D138 1.14022 0.00002 0.00003 0.00021 0.00024 1.14045 D139 -0.89142 0.00014 0.00013 0.00015 0.00028 -0.89114 D140 1.19756 -0.00011 -0.00002 0.00019 0.00017 1.19774 D141 -3.01396 -0.00000 0.00006 0.00021 0.00027 -3.01369 D142 2.99190 -0.00014 0.00006 0.00014 0.00020 2.99210 D143 0.86617 0.00019 0.00010 0.00013 0.00023 0.86640 D144 -1.23412 0.00004 0.00006 0.00020 0.00025 -1.23386 D145 -3.05119 -0.00046 -0.00031 -0.00005 -0.00036 -3.05155 D146 1.13503 -0.00033 -0.00035 0.00008 -0.00027 1.13476 D147 -0.96527 -0.00052 -0.00033 -0.00004 -0.00037 -0.96565 D148 -0.95224 0.00010 -0.00033 -0.00009 -0.00042 -0.95266 D149 -3.04920 0.00023 -0.00037 0.00004 -0.00033 -3.04954 D150 1.13368 0.00004 -0.00035 -0.00008 -0.00044 1.13325 D151 1.17308 -0.00021 -0.00035 -0.00004 -0.00039 1.17269 D152 -0.92388 -0.00008 -0.00039 0.00009 -0.00030 -0.92418 D153 -3.02418 -0.00027 -0.00037 -0.00003 -0.00040 -3.02459 D154 2.96609 -0.00075 0.00018 -0.00034 -0.00016 2.96593 D155 -1.12359 -0.00108 0.00021 -0.00041 -0.00020 -1.12379 D156 0.88937 -0.00089 0.00019 -0.00040 -0.00021 0.88916 D157 0.90683 0.00070 0.00015 -0.00037 -0.00022 0.90661 D158 3.10034 0.00037 0.00018 -0.00044 -0.00026 3.10008 D159 -1.16989 0.00056 0.00016 -0.00043 -0.00027 -1.17016 D160 -1.19722 0.00007 0.00020 -0.00038 -0.00018 -1.19739 D161 0.99629 -0.00026 0.00023 -0.00044 -0.00021 0.99608 D162 3.00925 -0.00007 0.00020 -0.00043 -0.00023 3.00902 D163 0.96606 0.00020 0.00014 -0.00005 0.00008 0.96614 D164 3.06375 0.00128 0.00029 -0.00002 0.00027 3.06402 D165 -1.14078 0.00015 0.00029 -0.00001 0.00028 -1.14050 D166 -1.07324 0.00016 -0.00020 -0.00026 -0.00046 -1.07370 D167 3.01606 -0.00078 -0.00014 -0.00038 -0.00052 3.01554 D168 1.00767 0.00012 -0.00007 -0.00033 -0.00041 1.00726 D169 3.08907 0.00008 -0.00013 -0.00027 -0.00040 3.08867 D170 0.89519 -0.00086 -0.00007 -0.00039 -0.00046 0.89473 D171 -1.11321 0.00005 -0.00000 -0.00034 -0.00035 -1.11355 D172 0.95062 0.00017 -0.00022 -0.00029 -0.00052 0.95010 D173 -1.24326 -0.00076 -0.00017 -0.00041 -0.00057 -1.24384 D174 3.03153 0.00014 -0.00010 -0.00036 -0.00046 3.03107 D175 -2.76812 -0.00023 0.00103 0.00028 0.00131 -2.76681 D176 -0.67143 -0.00000 0.00085 0.00023 0.00108 -0.67035 D177 1.44976 0.00003 0.00096 0.00023 0.00119 1.45095 D178 -1.51303 -0.00018 -0.00018 0.00176 0.00158 -1.51145 D179 2.72306 0.00012 -0.00009 0.00187 0.00179 2.72485 D180 0.65601 0.00005 -0.00019 0.00190 0.00171 0.65772 D181 -2.55006 0.00148 0.00744 0.00336 0.01080 -2.53926 D182 -0.44024 0.00061 0.00780 0.00346 0.01126 -0.42898 D183 1.64374 0.00150 0.00739 0.00330 0.01070 1.65444 D184 1.02135 -0.00075 0.00027 0.00039 0.00067 1.02201 D185 -3.09222 0.00150 0.00033 0.00035 0.00067 -3.09155 D186 -1.05135 0.00003 0.00034 0.00038 0.00071 -1.05063 D187 0.92226 0.00082 0.00014 -0.00017 -0.00003 0.92222 D188 3.03722 0.00048 0.00019 -0.00020 -0.00000 3.03722 D189 -1.21580 0.00005 0.00012 -0.00017 -0.00005 -1.21585 D190 -1.20126 0.00003 0.00017 -0.00004 0.00013 -1.20113 D191 0.91370 -0.00031 0.00023 -0.00006 0.00016 0.91387 D192 2.94387 -0.00074 0.00016 -0.00004 0.00012 2.94399 D193 3.02456 0.00086 0.00012 -0.00005 0.00007 3.02463 D194 -1.14366 0.00052 0.00017 -0.00008 0.00010 -1.14356 D195 0.88650 0.00009 0.00011 -0.00006 0.00005 0.88655 D196 -0.85885 -0.00049 0.00009 0.00065 0.00073 -0.85811 D197 -3.04946 0.00063 0.00006 0.00057 0.00063 -3.04882 D198 1.17121 0.00063 0.00004 0.00050 0.00053 1.17175 D199 -3.05686 -0.00127 0.00001 0.00069 0.00070 -3.05616 D200 1.03571 -0.00015 -0.00001 0.00061 0.00060 1.03631 D201 -1.02680 -0.00015 -0.00004 0.00054 0.00050 -1.02630 D202 1.21531 -0.00065 0.00007 0.00070 0.00077 1.21609 D203 -0.97530 0.00048 0.00005 0.00062 0.00067 -0.97463 D204 -3.03781 0.00048 0.00002 0.00055 0.00057 -3.03724 D205 -1.29350 -0.00023 0.00109 0.00047 0.00156 -1.29194 D206 0.89584 -0.00004 0.00113 0.00057 0.00170 0.89754 D207 2.94324 -0.00035 0.00110 0.00051 0.00161 2.94485 D208 -0.93540 -0.00043 0.00025 -0.00033 -0.00008 -0.93549 D209 -3.12756 -0.00140 0.00048 -0.00041 0.00007 -3.12749 D210 1.09660 -0.00066 0.00008 -0.00042 -0.00034 1.09626 D211 -2.99753 0.00050 0.00013 -0.00035 -0.00022 -2.99775 D212 1.09350 -0.00047 0.00036 -0.00043 -0.00007 1.09343 D213 -0.96553 0.00027 -0.00003 -0.00044 -0.00048 -0.96600 D214 1.18426 0.00021 0.00025 -0.00035 -0.00009 1.18416 D215 -1.00790 -0.00077 0.00048 -0.00043 0.00006 -1.00784 D216 -3.06693 -0.00002 0.00009 -0.00044 -0.00035 -3.06728 D217 1.26161 -0.00104 -0.00009 0.00035 0.00026 1.26188 D218 -0.85377 -0.00028 -0.00007 0.00036 0.00029 -0.85348 D219 -2.92798 -0.00046 -0.00017 0.00033 0.00016 -2.92782 D220 -2.91744 -0.00066 0.00014 0.00030 0.00044 -2.91700 D221 1.25037 0.00010 0.00016 0.00030 0.00047 1.25083 D222 -0.82384 -0.00008 0.00007 0.00027 0.00034 -0.82350 D223 -0.82330 -0.00046 -0.00012 0.00031 0.00019 -0.82311 D224 -2.93867 0.00031 -0.00010 0.00032 0.00021 -2.93846 D225 1.27030 0.00013 -0.00020 0.00029 0.00009 1.27039 D226 1.02641 -0.00017 -0.00023 0.00054 0.00031 1.02672 D227 -3.08608 -0.00056 -0.00109 0.00058 -0.00051 -3.08659 D228 -1.00469 -0.00004 -0.00025 0.00063 0.00038 -1.00431 D229 -3.08892 -0.00028 -0.00047 0.00061 0.00015 -3.08878 D230 -0.91823 -0.00068 -0.00132 0.00065 -0.00067 -0.91890 D231 1.16316 -0.00015 -0.00049 0.00071 0.00022 1.16338 D232 -1.04725 -0.00011 -0.00045 0.00065 0.00020 -1.04705 D233 1.12344 -0.00050 -0.00131 0.00069 -0.00062 1.12282 D234 -3.07835 0.00002 -0.00048 0.00075 0.00027 -3.07808 D235 1.39133 0.00028 -0.00158 -0.00034 -0.00192 1.38941 D236 -0.76444 0.00069 -0.00156 -0.00034 -0.00190 -0.76634 D237 -2.84701 -0.00000 -0.00156 -0.00040 -0.00196 -2.84897 D238 -0.99317 0.00070 0.00002 -0.00003 -0.00001 -0.99318 D239 1.11054 -0.00018 0.00004 0.00015 0.00019 1.11073 D240 -3.07980 0.00018 0.00002 0.00005 0.00007 -3.07973 D241 3.04860 -0.00085 -0.00015 0.00089 0.00074 3.04934 D242 0.97137 0.00002 -0.00021 0.00094 0.00074 0.97210 D243 -1.13043 0.00005 -0.00018 0.00088 0.00070 -1.12972 D244 0.88282 -0.00019 -0.00021 -0.00052 -0.00073 0.88209 D245 -1.29151 0.00036 -0.00021 -0.00066 -0.00087 -1.29238 D246 2.91621 0.00005 -0.00022 -0.00063 -0.00085 2.91536 D247 3.07267 0.00064 -0.00024 -0.00064 -0.00088 3.07179 D248 0.89835 0.00119 -0.00024 -0.00078 -0.00103 0.89732 D249 -1.17712 0.00088 -0.00026 -0.00075 -0.00100 -1.17813 D250 -1.17284 -0.00050 -0.00016 -0.00046 -0.00063 -1.17346 D251 2.93602 0.00006 -0.00016 -0.00061 -0.00077 2.93525 D252 0.86055 -0.00026 -0.00017 -0.00057 -0.00075 0.85981 D253 1.59195 -0.00176 0.00059 0.00281 0.00340 1.59535 D254 -0.59089 -0.00121 0.00057 0.00268 0.00325 -0.58764 D255 -2.61608 -0.00132 0.00056 0.00274 0.00330 -2.61278 D256 1.93598 -0.00062 0.00720 -0.00030 0.00690 1.94288 D257 -0.20119 -0.00052 0.00772 -0.00022 0.00750 -0.19369 D258 -2.28571 -0.00115 0.00732 -0.00028 0.00704 -2.27867 D259 -2.94597 0.00026 0.00197 0.00210 0.00407 -2.94191 D260 -0.84537 -0.00082 0.00198 0.00207 0.00405 -0.84132 D261 1.26031 0.00042 0.00196 0.00208 0.00404 1.26435 D262 1.03916 0.00022 -0.00048 -0.00032 -0.00080 1.03837 D263 -3.07859 0.00036 -0.00046 -0.00021 -0.00068 -3.07926 D264 -1.00223 0.00043 -0.00045 -0.00022 -0.00067 -1.00290 Item Value Threshold Converged? Maximum Force 0.005697 0.002500 NO RMS Force 0.000983 0.001667 YES Maximum Displacement 0.012798 0.010000 NO RMS Displacement 0.002637 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079919 0.773355 -1.594044 2 6 0 0.739647 -0.537767 -1.489420 3 8 0 -0.885415 0.781358 -0.405898 4 6 0 0.795978 2.031823 -1.679251 5 8 0 1.989912 -0.526298 -2.205261 6 6 0 0.050010 -1.755082 -2.116194 7 6 0 -1.940717 1.689186 -0.323194 8 6 0 2.072378 1.846508 -2.501733 9 8 0 0.016107 3.084289 -2.257487 10 6 0 2.819443 0.594134 -2.057481 11 8 0 -1.258301 -2.006302 -1.625838 12 8 0 -2.961145 0.969874 0.369380 13 6 0 -1.562184 2.996482 0.437964 14 8 0 2.871934 3.024743 -2.419238 15 8 0 3.230136 0.834746 -0.715972 16 6 0 -1.467488 -3.212651 -0.952406 17 6 0 -4.212464 1.641337 0.550147 18 6 0 -2.734549 3.481094 1.286923 19 8 0 -0.416570 2.780134 1.255484 20 6 0 4.037520 -0.174602 -0.089078 21 8 0 -1.196968 -3.158876 0.438912 22 6 0 -2.934179 -3.612056 -1.177258 23 6 0 -4.053582 3.173345 0.592462 24 6 0 -5.258156 1.168919 -0.458870 25 8 0 -2.566657 4.871501 1.518611 26 6 0 3.789563 -0.063152 1.426887 27 6 0 5.522501 0.047448 -0.411709 28 6 0 -2.019841 -2.266124 1.218270 29 6 0 -3.814507 -2.578647 -0.480202 30 8 0 -3.213962 -3.693428 -2.558495 31 8 0 -5.086329 3.782116 1.373421 32 8 0 -5.736588 -0.106312 -0.040349 33 8 0 4.660792 -0.968392 2.131337 34 6 0 2.365745 -0.394869 1.848659 35 6 0 6.420016 -0.863914 0.444458 36 8 0 5.796739 -0.102633 -1.802189 37 6 0 -3.521275 -2.587720 1.021300 38 6 0 -1.627413 -2.459695 2.668873 39 8 0 -5.202879 -2.798133 -0.791644 40 6 0 6.032751 -0.782279 1.924534 41 8 0 2.000646 -1.662158 1.330269 42 8 0 7.794533 -0.583641 0.243834 43 8 0 -4.341540 -1.709305 1.764534 44 8 0 -0.333837 -1.879677 2.902050 45 8 0 6.507854 0.474588 2.389996 46 1 0 -0.731933 0.750857 -2.480221 47 1 0 0.937967 -0.731744 -0.433716 48 1 0 1.082938 2.294655 -0.654770 49 1 0 0.696207 -2.625174 -1.952725 50 1 0 -0.026923 -1.588911 -3.198617 51 1 0 -2.288504 1.963464 -1.333081 52 1 0 1.812068 1.729653 -3.558557 53 1 0 0.633856 3.829606 -2.357114 54 1 0 3.693400 0.394152 -2.681040 55 1 0 -1.346892 3.759877 -0.319235 56 1 0 3.359606 2.950441 -1.579955 57 1 0 -0.792692 -3.990442 -1.329932 58 1 0 -4.558203 1.340429 1.545263 59 1 0 -2.715951 2.923622 2.237037 60 1 0 -0.255650 3.626833 1.704288 61 1 0 3.710979 -1.164682 -0.426207 62 1 0 -3.082026 -4.593354 -0.692060 63 1 0 -4.044331 3.611587 -0.418270 64 1 0 -4.813064 1.127075 -1.461906 65 1 0 -6.096911 1.884447 -0.491675 66 1 0 -3.393032 5.167146 1.937934 67 1 0 4.005135 0.969635 1.736509 68 1 0 5.769809 1.089870 -0.184370 69 1 0 -1.836717 -1.227508 0.922514 70 1 0 -3.581763 -1.591267 -0.887067 71 1 0 -4.179463 -3.600089 -2.629962 72 1 0 -5.855513 3.941427 0.807174 73 1 0 -5.943972 -0.678802 -0.795010 74 1 0 2.331964 -0.388656 2.948841 75 1 0 1.698283 0.402045 1.490714 76 1 0 6.250083 -1.908073 0.140716 77 1 0 5.765293 -1.050635 -2.013379 78 1 0 -3.700650 -3.611973 1.396708 79 1 0 -1.614563 -3.534471 2.897920 80 1 0 -2.376749 -1.964985 3.297850 81 1 0 -5.519607 -3.525273 -0.227901 82 1 0 6.514172 -1.594951 2.484213 83 1 0 1.115089 -1.875429 1.693196 84 1 0 8.052873 0.076662 0.905006 85 1 0 -4.827583 -1.128215 1.143216 86 1 0 -0.031310 -2.173218 3.774440 87 1 0 6.320913 0.518361 3.341753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1023996 0.0469905 0.0409166 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.9070358384 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2519.33456956 A.U. after 7 cycles Convg = 0.7224D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005730930 RMS 0.000982369 Step number 100 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.14D+00 RLast= 2.89D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00034 0.00136 0.00189 0.00254 0.00273 Eigenvalues --- 0.00327 0.00372 0.00413 0.00444 0.00471 Eigenvalues --- 0.00522 0.00578 0.00601 0.00672 0.00764 Eigenvalues --- 0.00807 0.00884 0.00997 0.01003 0.01052 Eigenvalues --- 0.01137 0.01167 0.01247 0.01323 0.01330 Eigenvalues --- 0.01416 0.01486 0.01511 0.01653 0.01759 Eigenvalues --- 0.02150 0.02401 0.02576 0.02700 0.02882 Eigenvalues --- 0.03005 0.03063 0.03153 0.03275 0.03395 Eigenvalues --- 0.03408 0.03854 0.04250 0.04322 0.04394 Eigenvalues --- 0.04492 0.04526 0.04533 0.04629 0.04663 Eigenvalues --- 0.04679 0.04775 0.04803 0.04845 0.04906 Eigenvalues --- 0.04942 0.04975 0.05066 0.05112 0.05199 Eigenvalues --- 0.05245 0.05285 0.05295 0.05471 0.05557 Eigenvalues --- 0.05646 0.05684 0.05770 0.05811 0.05874 Eigenvalues --- 0.05953 0.05977 0.06051 0.06110 0.06217 Eigenvalues --- 0.06294 0.06378 0.06421 0.06484 0.06532 Eigenvalues --- 0.06657 0.06729 0.06812 0.06926 0.06980 Eigenvalues --- 0.07045 0.07116 0.07159 0.07270 0.07282 Eigenvalues --- 0.07374 0.07548 0.07585 0.07697 0.08181 Eigenvalues --- 0.08308 0.08621 0.08968 0.09086 0.09297 Eigenvalues --- 0.09717 0.10165 0.10409 0.10718 0.10877 Eigenvalues --- 0.11136 0.11279 0.11384 0.11553 0.11697 Eigenvalues --- 0.11861 0.12500 0.13183 0.13428 0.13777 Eigenvalues --- 0.13867 0.14024 0.14571 0.14826 0.15326 Eigenvalues --- 0.15890 0.15976 0.16007 0.16030 0.16040 Eigenvalues --- 0.16084 0.16106 0.16170 0.16329 0.16420 Eigenvalues --- 0.16536 0.16632 0.16706 0.16996 0.17042 Eigenvalues --- 0.17298 0.17572 0.17752 0.18086 0.18554 Eigenvalues --- 0.18739 0.19028 0.19386 0.19583 0.19730 Eigenvalues --- 0.19977 0.20107 0.20281 0.20782 0.21030 Eigenvalues --- 0.21450 0.21897 0.22302 0.22426 0.23429 Eigenvalues --- 0.23962 0.24563 0.25297 0.25637 0.26022 Eigenvalues --- 0.26182 0.26283 0.26670 0.26919 0.27038 Eigenvalues --- 0.27123 0.27141 0.27340 0.27714 0.27766 Eigenvalues --- 0.27866 0.28155 0.28440 0.28700 0.29062 Eigenvalues --- 0.29596 0.31365 0.31729 0.33812 0.33943 Eigenvalues --- 0.34166 0.34213 0.34251 0.34260 0.34291 Eigenvalues --- 0.34302 0.34324 0.34328 0.34367 0.34398 Eigenvalues --- 0.34401 0.34427 0.34445 0.34477 0.34497 Eigenvalues --- 0.34544 0.34571 0.34604 0.34619 0.34648 Eigenvalues --- 0.34674 0.34731 0.34797 0.34859 0.34913 Eigenvalues --- 0.35203 0.35676 0.36787 0.37220 0.37583 Eigenvalues --- 0.37990 0.38079 0.38475 0.38703 0.39033 Eigenvalues --- 0.39199 0.39555 0.39984 0.40326 0.40875 Eigenvalues --- 0.41113 0.41288 0.41350 0.41611 0.41722 Eigenvalues --- 0.42009 0.42093 0.42278 0.42637 0.42852 Eigenvalues --- 0.43148 0.44559 0.46471 0.48896 0.49550 Eigenvalues --- 0.51034 0.51080 0.51113 0.51198 0.51270 Eigenvalues --- 0.51357 0.51383 0.51424 0.51480 0.51502 Eigenvalues --- 0.51670 0.51876 0.53306 0.54630 0.63283 Eigenvalues --- 0.78133 1.81561 3.94000 5.947121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001513.24136 Cosine: 0.928 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.01055 -1.01055 Cosine: 0.928 > 0.500 Length: 1.184 GDIIS step was calculated using 2 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00262555 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92857 0.00100 -0.00008 -0.00003 -0.00012 2.92846 R2 2.71265 -0.00073 -0.00003 0.00007 0.00004 2.71269 R3 2.90194 0.00030 0.00006 0.00006 0.00012 2.90206 R4 2.07950 0.00036 0.00001 -0.00001 -0.00000 2.07950 R5 2.72260 -0.00041 -0.00002 0.00001 -0.00001 2.72258 R6 2.89708 0.00070 -0.00004 0.00000 -0.00004 2.89704 R7 2.06272 0.00027 -0.00002 -0.00000 -0.00002 2.06270 R8 2.63524 -0.00014 0.00007 -0.00002 0.00006 2.63530 R9 2.89073 -0.00060 0.00006 -0.00000 0.00006 2.89079 R10 2.70583 -0.00022 0.00005 0.00008 0.00013 2.70596 R11 2.07094 0.00037 -0.00002 -0.00002 -0.00003 2.07091 R12 2.64921 0.00109 0.00008 -0.00010 -0.00002 2.64919 R13 2.68264 -0.00092 -0.00007 -0.00001 -0.00008 2.68256 R14 2.07126 0.00015 0.00001 -0.00000 0.00000 2.07126 R15 2.07455 0.00008 -0.00001 -0.00000 -0.00001 2.07454 R16 2.69797 0.00075 0.00002 0.00004 0.00006 2.69803 R17 2.94681 0.00015 0.00002 -0.00001 0.00002 2.94682 R18 2.08389 -0.00033 0.00001 -0.00002 -0.00001 2.08388 R19 2.88077 -0.00163 0.00002 -0.00002 -0.00000 2.88077 R20 2.69532 -0.00065 -0.00005 -0.00003 -0.00008 2.69524 R21 2.06862 0.00021 0.00000 0.00001 0.00001 2.06863 R22 1.83900 0.00006 -0.00005 -0.00004 -0.00009 1.83892 R23 2.68993 0.00100 -0.00008 0.00015 0.00007 2.69000 R24 2.06371 -0.00044 -0.00001 -0.00001 -0.00002 2.06370 R25 2.64058 0.00195 -0.00014 -0.00003 -0.00016 2.64042 R26 2.70524 0.00087 0.00004 -0.00005 -0.00001 2.70523 R27 2.88455 0.00078 -0.00009 -0.00001 -0.00009 2.88446 R28 2.69084 -0.00018 0.00005 0.00003 0.00008 2.69092 R29 2.07222 0.00027 -0.00005 0.00000 -0.00005 2.07218 R30 1.83969 -0.00005 -0.00000 -0.00000 -0.00000 1.83968 R31 2.71467 0.00054 0.00005 -0.00001 0.00004 2.71471 R32 2.68037 -0.00205 -0.00002 -0.00000 -0.00002 2.68036 R33 2.90383 0.00009 0.00003 -0.00002 0.00001 2.90384 R34 2.07253 -0.00020 0.00003 0.00001 0.00004 2.07257 R35 2.91170 -0.00042 -0.00007 0.00009 0.00002 2.91173 R36 2.88749 -0.00038 0.00020 -0.00000 0.00020 2.88769 R37 2.07038 0.00035 -0.00001 0.00001 0.00000 2.07039 R38 2.87638 0.00077 -0.00014 0.00011 -0.00003 2.87635 R39 2.68255 0.00010 0.00006 -0.00002 0.00005 2.68259 R40 2.08199 -0.00023 0.00000 0.00000 0.00000 2.08199 R41 1.83627 -0.00010 -0.00001 0.00001 -0.00000 1.83627 R42 2.91046 0.00116 -0.00007 -0.00004 -0.00010 2.91035 R43 2.90217 0.00149 0.00008 -0.00001 0.00007 2.90224 R44 2.07056 0.00016 0.00000 -0.00001 -0.00001 2.07055 R45 2.72640 -0.00138 -0.00005 -0.00001 -0.00006 2.72634 R46 2.88380 0.00079 0.00002 0.00002 0.00004 2.88384 R47 2.66760 0.00009 -0.00007 0.00001 -0.00006 2.66754 R48 2.08746 -0.00012 0.00000 0.00001 0.00001 2.08747 R49 2.70374 -0.00013 -0.00007 -0.00005 -0.00012 2.70362 R50 2.08189 -0.00026 0.00003 0.00001 0.00003 2.08193 R51 2.69263 0.00019 0.00024 -0.00001 0.00023 2.69285 R52 2.07521 0.00010 -0.00008 0.00000 -0.00008 2.07513 R53 2.08433 -0.00051 -0.00006 0.00000 -0.00005 2.08428 R54 1.83812 -0.00003 -0.00000 -0.00001 -0.00001 1.83811 R55 2.72196 -0.00035 -0.00000 0.00008 0.00008 2.72204 R56 2.87536 0.00015 -0.00002 0.00002 0.00001 2.87536 R57 2.07783 0.00004 -0.00000 -0.00001 -0.00001 2.07782 R58 2.90867 0.00026 0.00003 -0.00004 -0.00001 2.90865 R59 2.69322 -0.00045 -0.00007 -0.00001 -0.00008 2.69314 R60 2.06965 0.00015 -0.00002 0.00001 -0.00001 2.06964 R61 2.92543 0.00055 0.00002 -0.00002 0.00001 2.92544 R62 2.86324 -0.00067 -0.00002 0.00001 -0.00001 2.86323 R63 2.06986 -0.00035 -0.00001 0.00001 0.00000 2.06986 R64 2.89108 0.00082 0.00003 0.00003 0.00005 2.89113 R65 2.72065 0.00092 0.00028 -0.00001 0.00027 2.72092 R66 2.06545 -0.00025 -0.00002 0.00002 0.00000 2.06546 R67 1.83801 0.00009 -0.00002 0.00000 -0.00001 1.83799 R68 1.82988 -0.00007 0.00001 0.00001 0.00002 1.82989 R69 1.83242 0.00040 0.00013 0.00003 0.00017 1.83259 R70 2.64540 -0.00042 -0.00005 -0.00003 -0.00008 2.64532 R71 2.67785 -0.00110 -0.00001 -0.00001 -0.00002 2.67783 R72 2.08006 0.00024 0.00001 0.00001 0.00002 2.08008 R73 2.07758 -0.00011 0.00002 -0.00000 0.00002 2.07760 R74 2.89521 0.00063 -0.00002 -0.00000 -0.00002 2.89519 R75 2.67788 -0.00317 0.00005 0.00000 0.00005 2.67794 R76 2.07990 -0.00077 0.00006 0.00001 0.00008 2.07998 R77 1.83634 -0.00017 0.00002 -0.00001 0.00000 1.83635 R78 2.67037 -0.00130 -0.00008 0.00002 -0.00006 2.67031 R79 2.08915 0.00035 0.00010 -0.00003 0.00007 2.08923 R80 2.71499 -0.00126 0.00013 0.00001 0.00014 2.71513 R81 2.07678 0.00028 -0.00004 -0.00001 -0.00005 2.07674 R82 2.07169 0.00014 -0.00002 -0.00001 -0.00002 2.07167 R83 1.83883 -0.00082 0.00003 0.00000 0.00003 1.83886 R84 2.68719 0.00054 0.00002 0.00003 0.00005 2.68724 R85 2.07478 -0.00033 0.00003 0.00001 0.00003 2.07481 R86 1.85291 -0.00045 0.00005 0.00000 0.00005 1.85296 R87 1.83205 0.00228 -0.00005 0.00000 -0.00005 1.83200 R88 1.85149 0.00007 0.00013 0.00000 0.00013 1.85162 R89 1.83094 -0.00015 0.00000 0.00001 0.00001 1.83095 R90 1.83479 -0.00030 0.00002 0.00000 0.00002 1.83481 A1 1.81893 0.00278 0.00005 -0.00007 -0.00002 1.81890 A2 1.97734 -0.00016 -0.00017 -0.00003 -0.00020 1.97713 A3 1.92881 -0.00020 0.00002 0.00001 0.00003 1.92884 A4 1.94058 -0.00220 0.00001 0.00003 0.00005 1.94063 A5 1.91154 0.00018 0.00002 0.00002 0.00005 1.91159 A6 1.88602 -0.00035 0.00007 0.00003 0.00010 1.88612 A7 2.00275 -0.00076 -0.00021 -0.00001 -0.00022 2.00254 A8 1.98918 0.00006 0.00026 0.00015 0.00041 1.98959 A9 1.88780 0.00053 0.00001 -0.00005 -0.00004 1.88777 A10 1.76558 -0.00082 -0.00008 -0.00016 -0.00024 1.76534 A11 1.90106 -0.00011 0.00004 -0.00003 0.00001 1.90107 A12 1.91350 0.00111 -0.00004 0.00011 0.00006 1.91356 A13 2.06845 -0.00573 0.00020 -0.00002 0.00018 2.06862 A14 1.98940 0.00008 -0.00004 0.00010 0.00006 1.98945 A15 1.89032 -0.00037 -0.00002 -0.00006 -0.00009 1.89023 A16 1.86923 0.00032 -0.00006 0.00001 -0.00005 1.86919 A17 1.90326 -0.00042 -0.00001 0.00003 0.00003 1.90329 A18 1.88936 0.00042 0.00020 -0.00005 0.00015 1.88950 A19 1.92181 -0.00002 -0.00008 -0.00002 -0.00010 1.92171 A20 2.05723 0.00082 -0.00030 -0.00004 -0.00034 2.05689 A21 1.99750 0.00107 -0.00001 0.00019 0.00018 1.99769 A22 1.87984 0.00090 -0.00003 -0.00005 -0.00009 1.87976 A23 1.89067 -0.00189 -0.00003 -0.00011 -0.00014 1.89053 A24 1.92981 -0.00111 -0.00003 -0.00003 -0.00006 1.92975 A25 1.87841 0.00088 -0.00000 -0.00000 -0.00000 1.87840 A26 1.88444 0.00008 0.00011 0.00000 0.00011 1.88455 A27 1.81487 0.00202 -0.00022 0.00003 -0.00019 1.81468 A28 1.97253 -0.00101 -0.00009 0.00004 -0.00006 1.97247 A29 1.92439 -0.00041 0.00001 -0.00005 -0.00004 1.92435 A30 1.93809 -0.00032 0.00026 -0.00002 0.00024 1.93833 A31 1.92212 0.00011 0.00008 -0.00003 0.00005 1.92217 A32 1.89131 -0.00031 -0.00002 0.00003 0.00000 1.89131 A33 1.93023 0.00024 0.00024 -0.00006 0.00018 1.93041 A34 1.91408 0.00001 0.00016 0.00013 0.00029 1.91437 A35 1.91091 -0.00042 -0.00015 -0.00004 -0.00020 1.91072 A36 1.96825 -0.00039 -0.00009 -0.00002 -0.00011 1.96814 A37 1.88618 0.00019 -0.00009 -0.00005 -0.00013 1.88605 A38 1.85181 0.00037 -0.00009 0.00004 -0.00005 1.85176 A39 1.83231 -0.00009 0.00028 0.00015 0.00043 1.83274 A40 1.91335 -0.00061 0.00002 0.00004 0.00006 1.91340 A41 1.98795 0.00353 -0.00005 -0.00002 -0.00007 1.98788 A42 1.84107 -0.00038 -0.00001 0.00006 0.00005 1.84112 A43 1.85164 -0.00320 0.00020 -0.00010 0.00010 1.85174 A44 1.95652 0.00043 -0.00014 0.00003 -0.00011 1.95640 A45 1.91578 0.00035 -0.00004 -0.00000 -0.00004 1.91574 A46 2.04566 -0.00436 0.00050 0.00000 0.00050 2.04617 A47 2.03721 -0.00044 0.00054 0.00001 0.00055 2.03776 A48 1.92964 0.00017 0.00023 0.00007 0.00030 1.92994 A49 1.92641 -0.00038 -0.00005 -0.00001 -0.00006 1.92635 A50 1.86945 0.00013 -0.00010 -0.00001 -0.00011 1.86934 A51 1.92500 0.00090 -0.00005 -0.00001 -0.00006 1.92494 A52 1.89001 -0.00072 -0.00008 0.00001 -0.00007 1.88994 A53 1.92225 -0.00013 0.00004 -0.00005 -0.00000 1.92224 A54 1.84173 -0.00056 0.00001 0.00002 0.00003 1.84176 A55 2.04279 0.00562 -0.00014 -0.00010 -0.00024 2.04255 A56 1.99485 0.00024 0.00025 0.00003 0.00028 1.99513 A57 1.87210 0.00049 -0.00036 0.00004 -0.00031 1.87178 A58 1.93291 -0.00086 0.00007 -0.00003 0.00003 1.93294 A59 1.91286 0.00038 -0.00008 0.00009 0.00002 1.91287 A60 1.82058 -0.00046 0.00002 -0.00007 -0.00005 1.82053 A61 1.93111 0.00019 0.00012 -0.00008 0.00005 1.93116 A62 1.96027 0.00041 0.00005 0.00007 0.00012 1.96039 A63 1.94958 -0.00268 0.00015 0.00008 0.00023 1.94981 A64 1.83559 0.00100 0.00007 -0.00001 0.00006 1.83565 A65 1.97808 0.00262 -0.00005 -0.00007 -0.00012 1.97796 A66 1.85530 -0.00105 -0.00010 -0.00004 -0.00014 1.85515 A67 1.87435 -0.00037 -0.00013 -0.00004 -0.00017 1.87418 A68 1.92583 -0.00027 -0.00002 0.00009 0.00008 1.92591 A69 1.88694 -0.00006 -0.00006 -0.00013 -0.00018 1.88675 A70 1.88181 0.00025 0.00005 -0.00001 0.00004 1.88185 A71 1.95518 0.00008 0.00005 0.00002 0.00007 1.95526 A72 1.88155 0.00016 -0.00007 0.00005 -0.00001 1.88154 A73 1.93142 -0.00015 0.00004 -0.00003 0.00000 1.93142 A74 1.84006 -0.00008 -0.00003 -0.00001 -0.00004 1.84002 A75 1.86315 -0.00167 0.00014 0.00014 0.00028 1.86344 A76 1.92856 0.00159 -0.00007 -0.00006 -0.00012 1.92844 A77 1.91042 0.00008 -0.00003 0.00002 -0.00001 1.91040 A78 1.93049 -0.00062 -0.00012 -0.00017 -0.00029 1.93020 A79 1.89680 0.00109 -0.00002 0.00004 0.00002 1.89682 A80 1.93283 -0.00051 0.00010 0.00003 0.00013 1.93296 A81 2.03148 0.00010 -0.00006 -0.00007 -0.00013 2.03135 A82 1.88363 0.00015 -0.00024 0.00012 -0.00013 1.88351 A83 1.92552 -0.00013 0.00004 -0.00004 -0.00001 1.92552 A84 1.86960 -0.00005 0.00006 -0.00007 -0.00001 1.86958 A85 1.95157 0.00021 0.00008 -0.00000 0.00008 1.95165 A86 1.90047 0.00001 0.00002 -0.00004 -0.00002 1.90045 A87 1.93055 -0.00019 0.00004 0.00004 0.00008 1.93062 A88 1.87855 -0.00039 -0.00011 0.00008 -0.00003 1.87852 A89 1.94295 -0.00030 0.00003 0.00002 0.00005 1.94299 A90 1.95109 0.00040 0.00002 -0.00009 -0.00006 1.95102 A91 1.86549 0.00057 -0.00015 -0.00004 -0.00018 1.86531 A92 1.90803 -0.00016 0.00009 0.00007 0.00015 1.90818 A93 1.91514 -0.00011 0.00011 -0.00004 0.00007 1.91521 A94 1.88865 -0.00272 0.00076 0.00012 0.00088 1.88953 A95 1.91512 0.00014 -0.00005 0.00011 0.00006 1.91518 A96 1.91717 0.00118 0.00002 -0.00015 -0.00012 1.91704 A97 1.95010 0.00121 0.00003 0.00005 0.00008 1.95018 A98 1.91133 0.00029 -0.00064 -0.00008 -0.00072 1.91061 A99 1.88154 -0.00004 -0.00013 -0.00006 -0.00019 1.88135 A100 1.84168 0.00038 0.00004 -0.00005 -0.00001 1.84168 A101 1.91615 0.00024 -0.00017 -0.00007 -0.00024 1.91591 A102 1.99075 0.00247 0.00011 0.00015 0.00026 1.99101 A103 1.88975 -0.00088 0.00001 -0.00000 0.00001 1.88976 A104 1.86859 -0.00154 -0.00003 0.00004 0.00001 1.86861 A105 1.91135 0.00027 0.00006 -0.00006 -0.00000 1.91135 A106 1.88618 -0.00061 0.00002 -0.00007 -0.00005 1.88613 A107 1.94052 0.00006 0.00018 -0.00011 0.00007 1.94060 A108 1.95605 0.00109 -0.00000 0.00004 0.00004 1.95609 A109 1.88846 -0.00026 -0.00005 -0.00007 -0.00012 1.88835 A110 1.94780 -0.00091 -0.00013 0.00007 -0.00006 1.94774 A111 1.89276 0.00022 -0.00002 -0.00001 -0.00004 1.89272 A112 1.83309 -0.00021 0.00001 0.00009 0.00010 1.83319 A113 1.93466 0.00047 0.00010 -0.00014 -0.00005 1.93461 A114 1.86544 -0.00175 0.00001 0.00001 0.00001 1.86545 A115 1.92360 0.00051 0.00007 0.00005 0.00012 1.92373 A116 1.92460 0.00151 0.00011 0.00003 0.00014 1.92474 A117 1.90157 -0.00046 -0.00025 0.00010 -0.00014 1.90143 A118 1.91384 -0.00028 -0.00003 -0.00005 -0.00008 1.91376 A119 1.91104 -0.00092 0.00002 -0.00002 0.00000 1.91104 A120 1.93291 -0.00035 -0.00023 -0.00010 -0.00033 1.93258 A121 1.89534 0.00025 0.00008 0.00000 0.00009 1.89543 A122 1.97821 0.00144 0.00016 -0.00003 0.00013 1.97834 A123 1.90698 0.00030 -0.00000 0.00008 0.00008 1.90706 A124 1.83646 -0.00072 -0.00003 0.00007 0.00004 1.83650 A125 1.83704 -0.00012 0.00014 0.00003 0.00018 1.83722 A126 1.90095 0.00027 0.00005 0.00003 0.00008 1.90103 A127 1.95153 0.00311 0.00015 -0.00004 0.00011 1.95164 A128 2.02304 0.00035 0.00000 -0.00001 -0.00001 2.02303 A129 1.91204 0.00123 0.00005 0.00014 0.00019 1.91222 A130 1.88026 -0.00121 -0.00003 -0.00007 -0.00010 1.88016 A131 1.89635 0.00008 -0.00007 -0.00001 -0.00008 1.89627 A132 1.94205 -0.00027 0.00002 -0.00003 -0.00002 1.94203 A133 1.95274 -0.00005 0.00002 -0.00001 0.00002 1.95275 A134 1.87832 0.00017 0.00001 -0.00002 -0.00002 1.87830 A135 1.93737 -0.00059 0.00023 -0.00000 0.00022 1.93760 A136 1.94952 0.00190 -0.00033 0.00000 -0.00033 1.94919 A137 1.89461 -0.00010 -0.00007 -0.00007 -0.00013 1.89447 A138 1.95133 -0.00161 0.00014 0.00007 0.00020 1.95153 A139 1.85264 0.00125 -0.00024 -0.00003 -0.00027 1.85237 A140 1.87373 -0.00087 0.00028 0.00002 0.00030 1.87403 A141 1.88446 -0.00038 -0.00002 0.00008 0.00006 1.88452 A142 1.88550 -0.00037 -0.00029 -0.00001 -0.00030 1.88521 A143 1.94650 -0.00086 -0.00069 0.00020 -0.00050 1.94601 A144 1.88244 0.00008 0.00014 -0.00010 0.00004 1.88248 A145 1.98368 0.00144 0.00042 0.00008 0.00050 1.98418 A146 1.88353 -0.00007 -0.00016 0.00000 -0.00015 1.88338 A147 1.87878 -0.00025 0.00060 -0.00019 0.00040 1.87918 A148 1.91453 -0.00255 -0.00007 0.00003 -0.00004 1.91449 A149 1.90446 0.00015 0.00002 0.00002 0.00005 1.90451 A150 1.89083 0.00038 0.00011 -0.00004 0.00007 1.89091 A151 1.92886 0.00060 0.00000 0.00003 0.00003 1.92890 A152 1.91785 0.00153 -0.00010 -0.00003 -0.00013 1.91772 A153 1.90682 -0.00011 0.00004 -0.00001 0.00003 1.90685 A154 1.87810 0.00151 0.00016 0.00005 0.00022 1.87831 A155 1.96423 0.00081 -0.00000 0.00001 0.00000 1.96423 A156 1.97860 -0.00032 0.00004 -0.00005 -0.00001 1.97860 A157 1.82970 -0.00033 -0.00008 0.00009 0.00001 1.82971 A158 1.85340 -0.00095 0.00014 -0.00006 0.00008 1.85348 A159 1.92003 0.00024 -0.00002 0.00001 -0.00002 1.92002 A160 1.91864 0.00062 -0.00008 0.00001 -0.00007 1.91857 A161 1.86691 -0.00015 -0.00005 -0.00017 -0.00022 1.86670 A162 1.87195 -0.00498 0.00027 0.00003 0.00030 1.87225 A163 1.89980 0.00065 0.00054 0.00010 0.00064 1.90044 A164 1.88069 0.00107 -0.00000 -0.00006 -0.00006 1.88063 A165 1.87170 0.00098 -0.00009 -0.00004 -0.00013 1.87157 D1 -2.69856 0.00145 -0.00145 0.00007 -0.00138 -2.69994 D2 1.56021 0.00303 -0.00140 0.00019 -0.00121 1.55900 D3 -0.57263 0.00119 -0.00153 -0.00001 -0.00154 -0.57417 D4 -0.58676 0.00050 -0.00150 0.00005 -0.00145 -0.58821 D5 -2.61118 0.00208 -0.00145 0.00017 -0.00128 -2.61246 D6 1.53917 0.00024 -0.00158 -0.00003 -0.00161 1.53756 D7 1.53260 -0.00020 -0.00152 0.00008 -0.00144 1.53116 D8 -0.49182 0.00137 -0.00146 0.00019 -0.00127 -0.49309 D9 -2.62466 -0.00047 -0.00159 -0.00001 -0.00160 -2.62625 D10 -2.91350 -0.00094 0.00000 -0.00031 -0.00031 -2.91381 D11 1.23355 -0.00127 0.00017 -0.00025 -0.00008 1.23347 D12 -0.84959 0.00041 0.00006 -0.00033 -0.00027 -0.84986 D13 0.64974 0.00014 0.00050 -0.00015 0.00034 0.65008 D14 2.77144 -0.00061 0.00045 -0.00009 0.00035 2.77179 D15 -1.43948 -0.00066 0.00031 -0.00015 0.00016 -1.43932 D16 2.69139 0.00207 0.00045 -0.00024 0.00021 2.69160 D17 -1.47009 0.00132 0.00040 -0.00018 0.00022 -1.46987 D18 0.60217 0.00127 0.00027 -0.00024 0.00003 0.60220 D19 -1.49348 0.00075 0.00054 -0.00017 0.00037 -1.49312 D20 0.62822 -0.00000 0.00049 -0.00011 0.00038 0.62860 D21 2.70048 -0.00005 0.00035 -0.00017 0.00018 2.70066 D22 0.81292 -0.00028 0.00147 0.00013 0.00160 0.81452 D23 2.96243 -0.00117 0.00163 0.00019 0.00182 2.96426 D24 -1.30578 -0.00036 0.00157 0.00022 0.00178 -1.30399 D25 -0.95200 -0.00216 0.00053 0.00081 0.00134 -0.95065 D26 -3.10552 -0.00213 0.00060 0.00076 0.00136 -3.10416 D27 1.14353 -0.00171 0.00051 0.00085 0.00136 1.14488 D28 -3.11082 -0.00072 0.00069 0.00085 0.00155 -3.10927 D29 1.01884 -0.00069 0.00076 0.00081 0.00157 1.02040 D30 -1.01530 -0.00027 0.00067 0.00089 0.00156 -1.01374 D31 1.16665 -0.00062 0.00069 0.00093 0.00162 1.16827 D32 -0.98688 -0.00059 0.00076 0.00088 0.00164 -0.98523 D33 -3.02101 -0.00017 0.00067 0.00097 0.00164 -3.01938 D34 2.50256 0.00185 0.00029 0.00027 0.00056 2.50313 D35 -1.67711 0.00220 0.00041 0.00028 0.00069 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D233 1.12282 -0.00051 -0.00063 0.00034 -0.00029 1.12254 D234 -3.07808 0.00002 0.00027 0.00015 0.00042 -3.07766 D235 1.38941 0.00028 -0.00194 0.00092 -0.00102 1.38838 D236 -0.76634 0.00070 -0.00192 0.00105 -0.00087 -0.76721 D237 -2.84897 -0.00000 -0.00198 0.00091 -0.00106 -2.85003 D238 -0.99318 0.00070 -0.00001 0.00016 0.00015 -0.99303 D239 1.11073 -0.00019 0.00020 0.00005 0.00025 1.11098 D240 -3.07973 0.00018 0.00007 0.00009 0.00016 -3.07957 D241 3.04934 -0.00086 0.00075 0.00072 0.00146 3.05080 D242 0.97210 0.00002 0.00074 0.00073 0.00147 0.97358 D243 -1.12972 0.00003 0.00071 0.00079 0.00150 -1.12822 D244 0.88209 -0.00019 -0.00073 -0.00005 -0.00078 0.88131 D245 -1.29238 0.00037 -0.00088 0.00005 -0.00083 -1.29321 D246 2.91536 0.00005 -0.00086 0.00007 -0.00079 2.91457 D247 3.07179 0.00065 -0.00089 0.00000 -0.00089 3.07090 D248 0.89732 0.00121 -0.00104 0.00011 -0.00093 0.89639 D249 -1.17813 0.00088 -0.00101 0.00012 -0.00089 -1.17902 D250 -1.17346 -0.00050 -0.00063 0.00005 -0.00058 -1.17405 D251 2.93525 0.00006 -0.00078 0.00015 -0.00063 2.93462 D252 0.85981 -0.00026 -0.00076 0.00017 -0.00059 0.85922 D253 1.59535 -0.00177 0.00344 0.00031 0.00375 1.59910 D254 -0.58764 -0.00122 0.00328 0.00027 0.00355 -0.58409 D255 -2.61278 -0.00133 0.00334 0.00025 0.00359 -2.60919 D256 1.94288 -0.00062 0.00697 -0.00116 0.00581 1.94869 D257 -0.19369 -0.00054 0.00758 -0.00137 0.00621 -0.18747 D258 -2.27867 -0.00116 0.00711 -0.00129 0.00582 -2.27285 D259 -2.94191 0.00025 0.00411 0.00072 0.00483 -2.93707 D260 -0.84132 -0.00082 0.00410 0.00079 0.00489 -0.83643 D261 1.26435 0.00041 0.00408 0.00077 0.00485 1.26920 D262 1.03837 0.00023 -0.00080 -0.00024 -0.00105 1.03732 D263 -3.07926 0.00036 -0.00068 -0.00031 -0.00100 -3.08026 D264 -1.00290 0.00043 -0.00067 -0.00033 -0.00101 -1.00391 Item Value Threshold Converged? Maximum Force 0.005731 0.002500 NO RMS Force 0.000982 0.001667 YES Maximum Displacement 0.012537 0.010000 NO RMS Displacement 0.002626 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080147 0.774886 -1.593699 2 6 0 0.740471 -0.535545 -1.489574 3 8 0 -0.886807 0.780960 -0.406304 4 6 0 0.794983 2.034113 -1.676699 5 8 0 1.990524 -0.522585 -2.205743 6 6 0 0.052306 -1.753556 -2.116567 7 6 0 -1.942866 1.687928 -0.323323 8 6 0 2.072188 1.850760 -2.498426 9 8 0 0.014692 3.086723 -2.254275 10 6 0 2.819555 0.597939 -2.055949 11 8 0 -1.256366 -2.005592 -1.627713 12 8 0 -2.962934 0.967005 0.368173 13 6 0 -1.565560 2.994914 0.438997 14 8 0 2.871356 3.029043 -2.413591 15 8 0 3.229841 0.836430 -0.713897 16 6 0 -1.466467 -3.212279 -0.955349 17 6 0 -4.214537 1.637295 0.551261 18 6 0 -2.738219 3.478219 1.288205 19 8 0 -0.419847 2.778763 1.256505 20 6 0 4.038306 -0.173413 -0.089146 21 8 0 -1.195604 -3.160389 0.435964 22 6 0 -2.933672 -3.609706 -1.180377 23 6 0 -4.057107 3.169455 0.593957 24 6 0 -5.261822 1.164424 -0.456049 25 8 0 -2.571357 4.868744 1.520078 26 6 0 3.791003 -0.065371 1.427118 27 6 0 5.523018 0.050894 -0.411634 28 6 0 -2.017224 -2.267384 1.216294 29 6 0 -3.812511 -2.575962 -0.481890 30 8 0 -3.213795 -3.689176 -2.561622 31 8 0 -5.090021 3.777041 1.375499 32 8 0 -5.742247 -0.109647 -0.035872 33 8 0 4.662891 -0.972118 2.128896 34 6 0 2.367527 -0.398223 1.849159 35 6 0 6.421751 -0.861551 0.442086 36 8 0 5.797092 -0.095594 -1.802487 37 6 0 -3.519056 -2.587292 1.019582 38 6 0 -1.624332 -2.462319 2.666584 39 8 0 -5.201254 -2.793634 -0.793614 40 6 0 6.034668 -0.784582 1.922450 41 8 0 2.002164 -1.664584 1.328716 42 8 0 7.795815 -0.578765 0.241681 43 8 0 -4.337559 -1.708782 1.764587 44 8 0 -0.330549 -1.882597 2.899808 45 8 0 6.509124 0.471138 2.391729 46 1 0 -0.731244 0.752726 -2.480557 47 1 0 0.939269 -0.729510 -0.433969 48 1 0 1.080783 2.295955 -0.651661 49 1 0 0.698928 -2.623116 -1.951943 50 1 0 -0.023459 -1.587779 -3.199127 51 1 0 -2.290393 1.962732 -1.333150 52 1 0 1.812613 1.735525 -3.555615 53 1 0 0.631562 3.832889 -2.352538 54 1 0 3.693760 0.399380 -2.679599 55 1 0 -1.350725 3.759001 -0.317599 56 1 0 3.358238 2.953777 -1.573937 57 1 0 -0.792604 -3.990430 -1.333850 58 1 0 -4.558401 1.335785 1.546847 59 1 0 -2.718973 2.920611 2.238226 60 1 0 -0.259088 3.625507 1.705282 61 1 0 3.712628 -1.163120 -0.428184 62 1 0 -3.082587 -4.591347 -0.696189 63 1 0 -4.048639 3.607937 -0.416698 64 1 0 -4.817985 1.120983 -1.459528 65 1 0 -6.099842 1.880769 -0.488885 66 1 0 -3.397865 5.163669 1.939633 67 1 0 4.006630 0.966731 1.738961 68 1 0 5.769238 1.093016 -0.181776 69 1 0 -1.833294 -1.228704 0.921265 70 1 0 -3.578668 -1.588371 -0.887616 71 1 0 -4.179123 -3.594077 -2.633022 72 1 0 -5.860561 3.933500 0.810287 73 1 0 -5.941528 -0.686271 -0.789683 74 1 0 2.334535 -0.394046 2.949385 75 1 0 1.699727 0.399300 1.493183 76 1 0 6.252868 -1.905140 0.135663 77 1 0 5.766777 -1.043127 -2.015941 78 1 0 -3.699229 -3.611996 1.393490 79 1 0 -1.611545 -3.537268 2.894702 80 1 0 -2.373279 -1.968007 3.296315 81 1 0 -5.518698 -3.521723 -0.231473 82 1 0 6.516666 -1.598665 2.479610 83 1 0 1.116269 -1.877798 1.690922 84 1 0 8.054540 0.077665 0.906509 85 1 0 -4.827635 -1.129485 1.144654 86 1 0 -0.025842 -2.180531 3.769955 87 1 0 6.321391 0.512138 3.343464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1024665 0.0469761 0.0409097 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.0547294633 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2519.33457128 A.U. after 7 cycles Convg = 0.7999D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005731428 RMS 0.000982170 Step number 101 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.89D+00 RLast= 2.96D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00033 0.00124 0.00190 0.00254 0.00274 Eigenvalues --- 0.00330 0.00356 0.00434 0.00446 0.00477 Eigenvalues --- 0.00525 0.00561 0.00603 0.00670 0.00751 Eigenvalues --- 0.00771 0.00880 0.00993 0.01008 0.01074 Eigenvalues --- 0.01136 0.01162 0.01249 0.01317 0.01331 Eigenvalues --- 0.01404 0.01472 0.01520 0.01629 0.01780 Eigenvalues --- 0.02091 0.02396 0.02569 0.02684 0.02896 Eigenvalues --- 0.03005 0.03059 0.03164 0.03273 0.03386 Eigenvalues --- 0.03413 0.03864 0.04247 0.04329 0.04390 Eigenvalues --- 0.04494 0.04521 0.04535 0.04629 0.04663 Eigenvalues --- 0.04677 0.04771 0.04804 0.04845 0.04907 Eigenvalues --- 0.04943 0.04984 0.05063 0.05106 0.05197 Eigenvalues --- 0.05242 0.05283 0.05302 0.05453 0.05552 Eigenvalues --- 0.05644 0.05680 0.05769 0.05809 0.05868 Eigenvalues --- 0.05956 0.05975 0.06054 0.06109 0.06214 Eigenvalues --- 0.06293 0.06382 0.06430 0.06483 0.06530 Eigenvalues --- 0.06665 0.06721 0.06807 0.06921 0.06978 Eigenvalues --- 0.07048 0.07113 0.07157 0.07270 0.07283 Eigenvalues --- 0.07378 0.07536 0.07590 0.07674 0.08179 Eigenvalues --- 0.08320 0.08627 0.08966 0.09083 0.09298 Eigenvalues --- 0.09712 0.10168 0.10413 0.10638 0.10859 Eigenvalues --- 0.11145 0.11271 0.11386 0.11476 0.11692 Eigenvalues --- 0.11849 0.12511 0.13162 0.13503 0.13776 Eigenvalues --- 0.13863 0.14035 0.14537 0.14852 0.15313 Eigenvalues --- 0.15880 0.15981 0.15999 0.16031 0.16041 Eigenvalues --- 0.16086 0.16106 0.16171 0.16323 0.16423 Eigenvalues --- 0.16543 0.16636 0.16706 0.16989 0.17042 Eigenvalues --- 0.17328 0.17562 0.17749 0.18033 0.18553 Eigenvalues --- 0.18687 0.19023 0.19368 0.19611 0.19755 Eigenvalues --- 0.19964 0.20112 0.20287 0.20538 0.21020 Eigenvalues --- 0.21420 0.21907 0.22319 0.22445 0.23471 Eigenvalues --- 0.23818 0.24521 0.25258 0.25642 0.26014 Eigenvalues --- 0.26182 0.26309 0.26661 0.26920 0.27032 Eigenvalues --- 0.27112 0.27131 0.27291 0.27722 0.27788 Eigenvalues --- 0.27876 0.28149 0.28444 0.28678 0.29061 Eigenvalues --- 0.29472 0.31369 0.31702 0.33818 0.33958 Eigenvalues --- 0.34166 0.34210 0.34250 0.34261 0.34291 Eigenvalues --- 0.34309 0.34322 0.34329 0.34366 0.34397 Eigenvalues --- 0.34403 0.34426 0.34444 0.34469 0.34506 Eigenvalues --- 0.34544 0.34572 0.34604 0.34620 0.34647 Eigenvalues --- 0.34675 0.34728 0.34794 0.34850 0.34913 Eigenvalues --- 0.35228 0.35708 0.36796 0.37064 0.37519 Eigenvalues --- 0.38013 0.38024 0.38469 0.38691 0.39029 Eigenvalues --- 0.39234 0.39441 0.39962 0.40382 0.40893 Eigenvalues --- 0.41080 0.41216 0.41385 0.41427 0.41716 Eigenvalues --- 0.42001 0.42100 0.42258 0.42530 0.42851 Eigenvalues --- 0.43218 0.44239 0.46401 0.48896 0.49862 Eigenvalues --- 0.51002 0.51036 0.51086 0.51191 0.51258 Eigenvalues --- 0.51348 0.51385 0.51424 0.51479 0.51511 Eigenvalues --- 0.51687 0.51840 0.53590 0.54644 0.63160 Eigenvalues --- 0.79097 1.69945 3.96673 5.950781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001294.84662 Cosine: 0.956 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.61776 -0.61776 Cosine: 0.956 > 0.500 Length: 1.065 GDIIS step was calculated using 2 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00202395 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92846 0.00101 -0.00007 0.00002 -0.00005 2.92841 R2 2.71269 -0.00074 0.00003 0.00005 0.00008 2.71277 R3 2.90206 0.00029 0.00007 -0.00000 0.00007 2.90214 R4 2.07950 0.00036 -0.00000 -0.00001 -0.00002 2.07949 R5 2.72258 -0.00036 -0.00001 0.00001 -0.00000 2.72258 R6 2.89704 0.00073 -0.00002 0.00001 -0.00001 2.89703 R7 2.06270 0.00028 -0.00001 -0.00005 -0.00006 2.06264 R8 2.63530 -0.00013 0.00004 0.00003 0.00007 2.63536 R9 2.89079 -0.00061 0.00003 -0.00001 0.00003 2.89082 R10 2.70596 -0.00027 0.00008 0.00008 0.00016 2.70612 R11 2.07091 0.00038 -0.00002 -0.00002 -0.00004 2.07087 R12 2.64919 0.00113 -0.00001 -0.00010 -0.00011 2.64909 R13 2.68256 -0.00085 -0.00005 0.00004 -0.00001 2.68255 R14 2.07126 0.00015 0.00000 -0.00001 -0.00001 2.07125 R15 2.07454 0.00008 -0.00001 0.00000 -0.00000 2.07453 R16 2.69803 0.00074 0.00004 0.00003 0.00007 2.69810 R17 2.94682 0.00015 0.00001 -0.00007 -0.00005 2.94677 R18 2.08388 -0.00032 -0.00001 0.00001 0.00000 2.08388 R19 2.88077 -0.00163 -0.00000 0.00003 0.00003 2.88080 R20 2.69524 -0.00065 -0.00005 -0.00008 -0.00013 2.69511 R21 2.06863 0.00021 0.00001 0.00000 0.00001 2.06864 R22 1.83892 0.00009 -0.00005 -0.00003 -0.00009 1.83883 R23 2.69000 0.00097 0.00004 0.00016 0.00020 2.69021 R24 2.06370 -0.00044 -0.00001 -0.00002 -0.00003 2.06367 R25 2.64042 0.00198 -0.00010 0.00002 -0.00008 2.64034 R26 2.70523 0.00089 -0.00001 -0.00005 -0.00006 2.70517 R27 2.88446 0.00079 -0.00006 0.00001 -0.00005 2.88441 R28 2.69092 -0.00019 0.00005 0.00005 0.00010 2.69102 R29 2.07218 0.00027 -0.00003 -0.00001 -0.00004 2.07213 R30 1.83968 -0.00005 -0.00000 0.00001 0.00001 1.83969 R31 2.71471 0.00053 0.00003 0.00002 0.00005 2.71476 R32 2.68036 -0.00199 -0.00001 -0.00001 -0.00002 2.68033 R33 2.90384 0.00012 0.00001 0.00000 0.00001 2.90385 R34 2.07257 -0.00020 0.00002 0.00002 0.00004 2.07261 R35 2.91173 -0.00043 0.00001 0.00006 0.00008 2.91180 R36 2.88769 -0.00039 0.00012 -0.00002 0.00010 2.88779 R37 2.07039 0.00035 0.00000 0.00000 0.00001 2.07039 R38 2.87635 0.00075 -0.00002 -0.00008 -0.00010 2.87624 R39 2.68259 0.00010 0.00003 0.00001 0.00004 2.68263 R40 2.08199 -0.00023 0.00000 0.00001 0.00001 2.08200 R41 1.83627 -0.00010 -0.00000 0.00001 0.00001 1.83627 R42 2.91035 0.00111 -0.00006 -0.00003 -0.00009 2.91026 R43 2.90224 0.00150 0.00004 0.00003 0.00007 2.90231 R44 2.07055 0.00017 -0.00001 0.00001 0.00000 2.07055 R45 2.72634 -0.00132 -0.00004 0.00003 -0.00001 2.72633 R46 2.88384 0.00076 0.00003 -0.00003 -0.00000 2.88384 R47 2.66754 0.00009 -0.00004 -0.00001 -0.00005 2.66749 R48 2.08747 -0.00013 0.00000 0.00001 0.00002 2.08749 R49 2.70362 -0.00012 -0.00008 -0.00005 -0.00013 2.70349 R50 2.08193 -0.00026 0.00002 0.00001 0.00003 2.08196 R51 2.69285 0.00018 0.00014 -0.00005 0.00010 2.69295 R52 2.07513 0.00011 -0.00005 0.00000 -0.00004 2.07509 R53 2.08428 -0.00051 -0.00003 0.00003 -0.00000 2.08428 R54 1.83811 -0.00002 -0.00001 0.00001 0.00000 1.83811 R55 2.72204 -0.00037 0.00005 0.00004 0.00009 2.72213 R56 2.87536 0.00008 0.00000 -0.00003 -0.00002 2.87534 R57 2.07782 0.00004 -0.00001 -0.00001 -0.00002 2.07780 R58 2.90865 0.00027 -0.00001 -0.00002 -0.00003 2.90862 R59 2.69314 -0.00044 -0.00005 -0.00001 -0.00006 2.69308 R60 2.06964 0.00015 -0.00001 0.00000 -0.00000 2.06964 R61 2.92544 0.00054 0.00000 -0.00001 -0.00001 2.92543 R62 2.86323 -0.00064 -0.00001 0.00002 0.00001 2.86324 R63 2.06986 -0.00036 0.00000 0.00002 0.00002 2.06988 R64 2.89113 0.00079 0.00003 0.00002 0.00005 2.89119 R65 2.72092 0.00093 0.00017 -0.00005 0.00012 2.72103 R66 2.06546 -0.00025 0.00000 0.00001 0.00001 2.06547 R67 1.83799 0.00009 -0.00001 -0.00000 -0.00001 1.83799 R68 1.82989 -0.00007 0.00001 0.00002 0.00003 1.82992 R69 1.83259 0.00040 0.00010 0.00003 0.00014 1.83272 R70 2.64532 -0.00041 -0.00005 -0.00007 -0.00012 2.64520 R71 2.67783 -0.00112 -0.00001 0.00005 0.00004 2.67787 R72 2.08008 0.00024 0.00001 0.00001 0.00002 2.08010 R73 2.07760 -0.00011 0.00001 -0.00001 0.00000 2.07760 R74 2.89519 0.00064 -0.00001 -0.00002 -0.00003 2.89516 R75 2.67794 -0.00319 0.00003 0.00003 0.00006 2.67800 R76 2.07998 -0.00078 0.00005 0.00004 0.00009 2.08007 R77 1.83635 -0.00017 0.00000 -0.00000 0.00000 1.83635 R78 2.67031 -0.00131 -0.00004 -0.00003 -0.00006 2.67025 R79 2.08923 0.00035 0.00004 -0.00006 -0.00002 2.08921 R80 2.71513 -0.00130 0.00009 -0.00000 0.00009 2.71521 R81 2.07674 0.00028 -0.00003 -0.00001 -0.00003 2.07670 R82 2.07167 0.00014 -0.00002 -0.00000 -0.00002 2.07165 R83 1.83886 -0.00083 0.00002 -0.00000 0.00002 1.83888 R84 2.68724 0.00053 0.00003 0.00005 0.00008 2.68732 R85 2.07481 -0.00034 0.00002 0.00001 0.00003 2.07484 R86 1.85296 -0.00047 0.00003 -0.00001 0.00002 1.85298 R87 1.83200 0.00229 -0.00003 -0.00003 -0.00006 1.83194 R88 1.85162 0.00006 0.00008 -0.00000 0.00008 1.85170 R89 1.83095 -0.00015 0.00001 0.00001 0.00001 1.83097 R90 1.83481 -0.00030 0.00001 0.00000 0.00002 1.83483 A1 1.81890 0.00277 -0.00001 -0.00007 -0.00008 1.81882 A2 1.97713 -0.00014 -0.00012 0.00006 -0.00007 1.97706 A3 1.92884 -0.00020 0.00002 0.00005 0.00006 1.92890 A4 1.94063 -0.00219 0.00003 -0.00005 -0.00002 1.94061 A5 1.91159 0.00019 0.00003 -0.00004 -0.00001 1.91157 A6 1.88612 -0.00037 0.00006 0.00005 0.00011 1.88623 A7 2.00254 -0.00078 -0.00013 0.00016 0.00002 2.00256 A8 1.98959 0.00005 0.00025 0.00007 0.00032 1.98991 A9 1.88777 0.00052 -0.00002 -0.00009 -0.00012 1.88765 A10 1.76534 -0.00083 -0.00015 -0.00007 -0.00021 1.76513 A11 1.90107 -0.00008 0.00001 -0.00013 -0.00012 1.90095 A12 1.91356 0.00114 0.00004 0.00006 0.00010 1.91366 A13 2.06862 -0.00573 0.00011 -0.00006 0.00005 2.06868 A14 1.98945 0.00007 0.00003 0.00009 0.00013 1.98958 A15 1.89023 -0.00038 -0.00005 -0.00005 -0.00010 1.89013 A16 1.86919 0.00034 -0.00003 -0.00003 -0.00006 1.86912 A17 1.90329 -0.00043 0.00002 0.00005 0.00007 1.90336 A18 1.88950 0.00043 0.00009 -0.00004 0.00005 1.88956 A19 1.92171 -0.00001 -0.00006 -0.00003 -0.00010 1.92161 A20 2.05689 0.00085 -0.00021 0.00004 -0.00017 2.05672 A21 1.99769 0.00128 0.00011 0.00013 0.00024 1.99793 A22 1.87976 0.00087 -0.00005 0.00002 -0.00003 1.87973 A23 1.89053 -0.00196 -0.00009 -0.00014 -0.00022 1.89030 A24 1.92975 -0.00114 -0.00004 0.00002 -0.00002 1.92973 A25 1.87840 0.00077 -0.00000 -0.00002 -0.00003 1.87838 A26 1.88455 0.00009 0.00007 -0.00002 0.00004 1.88459 A27 1.81468 0.00201 -0.00012 0.00005 -0.00007 1.81461 A28 1.97247 -0.00100 -0.00003 0.00008 0.00005 1.97252 A29 1.92435 -0.00042 -0.00002 0.00002 0.00000 1.92436 A30 1.93833 -0.00033 0.00015 -0.00015 -0.00000 1.93833 A31 1.92217 0.00012 0.00003 -0.00001 0.00002 1.92220 A32 1.89131 -0.00032 0.00000 -0.00000 -0.00000 1.89131 A33 1.93041 0.00028 0.00011 -0.00001 0.00010 1.93051 A34 1.91437 -0.00001 0.00018 -0.00001 0.00017 1.91454 A35 1.91072 -0.00044 -0.00012 0.00001 -0.00011 1.91061 A36 1.96814 -0.00040 -0.00007 0.00001 -0.00006 1.96808 A37 1.88605 0.00020 -0.00008 0.00002 -0.00006 1.88599 A38 1.85176 0.00037 -0.00003 -0.00003 -0.00006 1.85170 A39 1.83274 -0.00016 0.00026 0.00010 0.00036 1.83310 A40 1.91340 -0.00065 0.00004 0.00003 0.00006 1.91347 A41 1.98788 0.00356 -0.00004 -0.00006 -0.00010 1.98778 A42 1.84112 -0.00035 0.00003 0.00006 0.00010 1.84122 A43 1.85174 -0.00318 0.00006 0.00004 0.00011 1.85185 A44 1.95640 0.00043 -0.00007 0.00005 -0.00002 1.95639 A45 1.91574 0.00032 -0.00002 -0.00013 -0.00015 1.91559 A46 2.04617 -0.00432 0.00031 -0.00033 -0.00002 2.04615 A47 2.03776 -0.00044 0.00034 -0.00021 0.00012 2.03788 A48 1.92994 0.00016 0.00019 -0.00007 0.00011 1.93005 A49 1.92635 -0.00037 -0.00004 -0.00007 -0.00011 1.92624 A50 1.86934 0.00013 -0.00007 0.00005 -0.00002 1.86932 A51 1.92494 0.00090 -0.00004 -0.00002 -0.00005 1.92489 A52 1.88994 -0.00072 -0.00004 0.00006 0.00002 1.88996 A53 1.92224 -0.00013 -0.00000 0.00006 0.00005 1.92230 A54 1.84176 -0.00056 0.00002 -0.00009 -0.00007 1.84169 A55 2.04255 0.00560 -0.00015 -0.00011 -0.00026 2.04229 A56 1.99513 0.00033 0.00017 -0.00007 0.00010 1.99523 A57 1.87178 0.00045 -0.00019 0.00010 -0.00009 1.87169 A58 1.93294 -0.00087 0.00002 -0.00005 -0.00003 1.93292 A59 1.91287 0.00034 0.00001 0.00012 0.00013 1.91301 A60 1.82053 -0.00043 -0.00003 -0.00001 -0.00004 1.82049 A61 1.93116 0.00017 0.00003 -0.00011 -0.00008 1.93108 A62 1.96039 0.00041 0.00007 -0.00004 0.00004 1.96042 A63 1.94981 -0.00271 0.00014 0.00000 0.00014 1.94995 A64 1.83565 0.00101 0.00004 0.00001 0.00005 1.83570 A65 1.97796 0.00266 -0.00007 -0.00004 -0.00011 1.97784 A66 1.85515 -0.00106 -0.00009 0.00003 -0.00006 1.85510 A67 1.87418 -0.00038 -0.00010 0.00004 -0.00006 1.87412 A68 1.92591 -0.00027 0.00005 -0.00002 0.00003 1.92594 A69 1.88675 -0.00005 -0.00011 0.00009 -0.00002 1.88673 A70 1.88185 0.00025 0.00003 -0.00002 0.00001 1.88186 A71 1.95526 0.00007 0.00004 0.00003 0.00007 1.95533 A72 1.88154 0.00015 -0.00001 -0.00011 -0.00011 1.88143 A73 1.93142 -0.00015 0.00000 0.00002 0.00002 1.93144 A74 1.84002 -0.00008 -0.00002 0.00002 -0.00001 1.84001 A75 1.86344 -0.00169 0.00017 0.00000 0.00018 1.86361 A76 1.92844 0.00162 -0.00008 -0.00003 -0.00011 1.92833 A77 1.91040 0.00008 -0.00001 0.00000 -0.00001 1.91040 A78 1.93020 -0.00062 -0.00018 0.00001 -0.00016 1.93004 A79 1.89682 0.00109 0.00001 -0.00000 0.00001 1.89683 A80 1.93296 -0.00051 0.00008 0.00002 0.00010 1.93306 A81 2.03135 0.00010 -0.00008 0.00016 0.00008 2.03143 A82 1.88351 0.00020 -0.00008 0.00008 0.00001 1.88351 A83 1.92552 -0.00016 -0.00000 -0.00005 -0.00006 1.92546 A84 1.86958 -0.00004 -0.00001 -0.00000 -0.00001 1.86957 A85 1.95165 0.00020 0.00005 0.00000 0.00006 1.95171 A86 1.90045 -0.00000 -0.00001 -0.00007 -0.00008 1.90037 A87 1.93062 -0.00019 0.00005 0.00003 0.00008 1.93070 A88 1.87852 -0.00040 -0.00002 -0.00007 -0.00009 1.87843 A89 1.94299 -0.00031 0.00003 0.00018 0.00021 1.94321 A90 1.95102 0.00041 -0.00004 -0.00003 -0.00007 1.95096 A91 1.86531 0.00057 -0.00011 -0.00016 -0.00027 1.86503 A92 1.90818 -0.00017 0.00009 -0.00001 0.00009 1.90827 A93 1.91521 -0.00011 0.00005 0.00007 0.00011 1.91532 A94 1.88953 -0.00276 0.00054 -0.00008 0.00047 1.89000 A95 1.91518 0.00014 0.00004 0.00000 0.00004 1.91522 A96 1.91704 0.00120 -0.00008 0.00004 -0.00004 1.91701 A97 1.95018 0.00122 0.00005 -0.00002 0.00003 1.95021 A98 1.91061 0.00030 -0.00045 0.00010 -0.00035 1.91026 A99 1.88135 -0.00004 -0.00012 -0.00004 -0.00016 1.88119 A100 1.84168 0.00039 -0.00001 0.00008 0.00007 1.84175 A101 1.91591 0.00026 -0.00015 -0.00004 -0.00019 1.91572 A102 1.99101 0.00238 0.00016 0.00002 0.00018 1.99119 A103 1.88976 -0.00085 0.00001 0.00007 0.00007 1.88984 A104 1.86861 -0.00151 0.00001 -0.00008 -0.00007 1.86853 A105 1.91135 0.00026 -0.00000 0.00000 0.00000 1.91135 A106 1.88613 -0.00058 -0.00003 0.00003 -0.00000 1.88613 A107 1.94060 0.00006 0.00005 0.00010 0.00015 1.94075 A108 1.95609 0.00110 0.00002 -0.00004 -0.00001 1.95608 A109 1.88835 -0.00026 -0.00007 0.00002 -0.00006 1.88829 A110 1.94774 -0.00092 -0.00004 -0.00011 -0.00014 1.94760 A111 1.89272 0.00021 -0.00002 -0.00003 -0.00005 1.89267 A112 1.83319 -0.00021 0.00006 0.00005 0.00012 1.83331 A113 1.93461 0.00048 -0.00003 -0.00016 -0.00019 1.93443 A114 1.86545 -0.00169 0.00001 0.00004 0.00005 1.86550 A115 1.92373 0.00049 0.00007 -0.00002 0.00005 1.92378 A116 1.92474 0.00142 0.00009 0.00003 0.00012 1.92486 A117 1.90143 -0.00044 -0.00009 0.00013 0.00004 1.90147 A118 1.91376 -0.00025 -0.00005 -0.00002 -0.00007 1.91369 A119 1.91104 -0.00094 0.00000 -0.00009 -0.00009 1.91095 A120 1.93258 -0.00034 -0.00020 0.00010 -0.00010 1.93249 A121 1.89543 0.00026 0.00005 -0.00012 -0.00006 1.89536 A122 1.97834 0.00144 0.00008 0.00006 0.00014 1.97848 A123 1.90706 0.00031 0.00005 0.00005 0.00010 1.90716 A124 1.83650 -0.00072 0.00003 -0.00001 0.00001 1.83651 A125 1.83722 -0.00012 0.00011 -0.00005 0.00006 1.83728 A126 1.90103 0.00027 0.00005 0.00002 0.00007 1.90110 A127 1.95164 0.00312 0.00007 -0.00002 0.00005 1.95170 A128 2.02303 0.00035 -0.00001 0.00003 0.00002 2.02305 A129 1.91222 0.00112 0.00011 -0.00007 0.00005 1.91227 A130 1.88016 -0.00118 -0.00006 -0.00001 -0.00007 1.88009 A131 1.89627 0.00010 -0.00005 -0.00000 -0.00005 1.89622 A132 1.94203 -0.00023 -0.00001 0.00000 -0.00001 1.94203 A133 1.95275 -0.00002 0.00001 0.00004 0.00005 1.95281 A134 1.87830 0.00016 -0.00001 0.00004 0.00003 1.87833 A135 1.93760 -0.00060 0.00014 0.00009 0.00023 1.93783 A136 1.94919 0.00192 -0.00020 -0.00018 -0.00038 1.94881 A137 1.89447 -0.00009 -0.00008 0.00000 -0.00008 1.89439 A138 1.95153 -0.00162 0.00013 0.00005 0.00018 1.95171 A139 1.85237 0.00126 -0.00017 -0.00011 -0.00027 1.85210 A140 1.87403 -0.00088 0.00019 0.00014 0.00033 1.87436 A141 1.88452 -0.00039 0.00004 -0.00004 -0.00000 1.88451 A142 1.88521 -0.00035 -0.00018 -0.00006 -0.00024 1.88497 A143 1.94601 -0.00085 -0.00031 0.00038 0.00007 1.94608 A144 1.88248 0.00007 0.00002 -0.00009 -0.00007 1.88241 A145 1.98418 0.00143 0.00031 -0.00001 0.00030 1.98448 A146 1.88338 -0.00007 -0.00010 0.00006 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-0.00036 -0.00021 -0.00057 -1.17462 D251 2.93462 0.00005 -0.00039 -0.00036 -0.00075 2.93387 D252 0.85922 -0.00027 -0.00036 -0.00031 -0.00067 0.85855 D253 1.59910 -0.00179 0.00232 0.00171 0.00403 1.60313 D254 -0.58409 -0.00123 0.00219 0.00169 0.00388 -0.58020 D255 -2.60919 -0.00134 0.00222 0.00170 0.00392 -2.60527 D256 1.94869 -0.00061 0.00359 -0.00331 0.00028 1.94898 D257 -0.18747 -0.00055 0.00384 -0.00351 0.00033 -0.18714 D258 -2.27285 -0.00116 0.00360 -0.00338 0.00022 -2.27263 D259 -2.93707 0.00024 0.00299 0.00054 0.00353 -2.93355 D260 -0.83643 -0.00082 0.00302 0.00052 0.00354 -0.83289 D261 1.26920 0.00039 0.00300 0.00054 0.00354 1.27274 D262 1.03732 0.00024 -0.00065 -0.00002 -0.00067 1.03665 D263 -3.08026 0.00036 -0.00062 0.00008 -0.00054 -3.08080 D264 -1.00391 0.00044 -0.00062 0.00003 -0.00059 -1.00449 Item Value Threshold Converged? Maximum Force 0.005731 0.002500 NO RMS Force 0.000982 0.001667 YES Maximum Displacement 0.010587 0.010000 NO RMS Displacement 0.002024 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080553 0.774487 -1.593810 2 6 0 0.740563 -0.535587 -1.489489 3 8 0 -0.887275 0.780267 -0.406406 4 6 0 0.794192 2.034034 -1.676721 5 8 0 1.990584 -0.522306 -2.205709 6 6 0 0.053245 -1.754245 -2.116137 7 6 0 -1.943179 1.687433 -0.323031 8 6 0 2.071852 1.851140 -2.497867 9 8 0 0.013565 3.086260 -2.254752 10 6 0 2.819315 0.598315 -2.055501 11 8 0 -1.256276 -2.005781 -1.629319 12 8 0 -2.962899 0.966743 0.369293 13 6 0 -1.565308 2.994556 0.438715 14 8 0 2.870842 3.029427 -2.412534 15 8 0 3.229325 0.836426 -0.713182 16 6 0 -1.467960 -3.212557 -0.957704 17 6 0 -4.214212 1.637203 0.553492 18 6 0 -2.737459 3.478557 1.288182 19 8 0 -0.419388 2.778214 1.255972 20 6 0 4.038437 -0.173391 -0.089168 21 8 0 -1.196439 -3.162175 0.433525 22 6 0 -2.935843 -3.607548 -1.182631 23 6 0 -4.056712 3.169431 0.594910 24 6 0 -5.262979 1.163789 -0.452104 25 8 0 -2.570272 4.869232 1.519063 26 6 0 3.791279 -0.066809 1.427173 27 6 0 5.523019 0.052326 -0.411442 28 6 0 -2.016589 -2.268884 1.215061 29 6 0 -3.812887 -2.573398 -0.482495 30 8 0 -3.216551 -3.684904 -2.563852 31 8 0 -5.088810 3.777872 1.376743 32 8 0 -5.744301 -0.109455 -0.030280 33 8 0 4.663629 -0.974069 2.127813 34 6 0 2.368057 -0.400531 1.849345 35 6 0 6.422610 -0.860005 0.441466 36 8 0 5.797239 -0.092950 -1.802360 37 6 0 -3.518819 -2.587212 1.018865 38 6 0 -1.622979 -2.465257 2.664968 39 8 0 -5.202084 -2.788675 -0.794144 40 6 0 6.035270 -0.785460 1.921868 41 8 0 2.002922 -1.666578 1.327921 42 8 0 7.796291 -0.575025 0.241306 43 8 0 -4.336132 -1.709338 1.765862 44 8 0 -0.328849 -1.886138 2.898041 45 8 0 6.509113 0.469725 2.393320 46 1 0 -0.731621 0.752026 -2.480671 47 1 0 0.939618 -0.729050 -0.433873 48 1 0 1.079361 2.296192 -0.651608 49 1 0 0.699550 -2.623655 -1.949513 50 1 0 -0.020663 -1.589520 -3.198984 51 1 0 -2.291281 1.962009 -1.332722 52 1 0 1.812707 1.736121 -3.555189 53 1 0 0.629803 3.832904 -2.352912 54 1 0 3.693760 0.400132 -2.678904 55 1 0 -1.350463 3.758286 -0.318205 56 1 0 3.357265 2.954079 -1.572619 57 1 0 -0.795456 -3.991498 -1.337054 58 1 0 -4.556859 1.336461 1.549733 59 1 0 -2.717834 2.921550 2.238552 60 1 0 -0.258277 3.624992 1.704567 61 1 0 3.713426 -1.163046 -0.429004 62 1 0 -3.086018 -4.589540 -0.699522 63 1 0 -4.048809 3.607069 -0.416135 64 1 0 -4.820418 1.119071 -1.456065 65 1 0 -6.100567 1.880644 -0.484797 66 1 0 -3.396511 5.164627 1.938816 67 1 0 4.006696 0.965023 1.740023 68 1 0 5.768372 1.094459 -0.180715 69 1 0 -1.831776 -1.230149 0.920731 70 1 0 -3.577687 -1.585661 -0.887094 71 1 0 -4.181802 -3.588769 -2.634824 72 1 0 -5.860992 3.931059 0.812854 73 1 0 -5.939214 -0.688763 -0.783267 74 1 0 2.335473 -0.397336 2.949597 75 1 0 1.699923 0.397127 1.494294 76 1 0 6.254830 -1.903482 0.133883 77 1 0 5.768227 -1.040399 -2.016375 78 1 0 -3.699517 -3.612370 1.391242 79 1 0 -1.610451 -3.540399 2.892105 80 1 0 -2.371368 -1.971224 3.295564 81 1 0 -5.520539 -3.516949 -0.232797 82 1 0 6.517595 -1.600191 2.477823 83 1 0 1.116498 -1.879615 1.688964 84 1 0 8.055241 0.078284 0.909069 85 1 0 -4.826522 -1.128625 1.147439 86 1 0 -0.022401 -2.187568 3.766378 87 1 0 6.320677 0.509196 3.344990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1024779 0.0469722 0.0409078 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.0643062497 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2519.33457232 A.U. after 7 cycles Convg = 0.6271D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005793677 RMS 0.000984399 Step number 102 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 1.98D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00037 0.00121 0.00188 0.00248 0.00263 Eigenvalues --- 0.00325 0.00331 0.00430 0.00447 0.00507 Eigenvalues --- 0.00524 0.00548 0.00602 0.00666 0.00713 Eigenvalues --- 0.00767 0.00875 0.00998 0.01012 0.01068 Eigenvalues --- 0.01126 0.01162 0.01250 0.01302 0.01331 Eigenvalues --- 0.01356 0.01464 0.01513 0.01622 0.01778 Eigenvalues --- 0.02080 0.02398 0.02559 0.02689 0.02889 Eigenvalues --- 0.03005 0.03061 0.03163 0.03273 0.03387 Eigenvalues --- 0.03422 0.03868 0.04253 0.04326 0.04384 Eigenvalues --- 0.04492 0.04519 0.04534 0.04630 0.04658 Eigenvalues --- 0.04677 0.04769 0.04803 0.04845 0.04907 Eigenvalues --- 0.04944 0.04982 0.05062 0.05111 0.05198 Eigenvalues --- 0.05240 0.05283 0.05307 0.05449 0.05555 Eigenvalues --- 0.05642 0.05667 0.05766 0.05808 0.05865 Eigenvalues --- 0.05954 0.05976 0.06059 0.06112 0.06214 Eigenvalues --- 0.06292 0.06372 0.06427 0.06477 0.06529 Eigenvalues --- 0.06663 0.06717 0.06806 0.06916 0.06977 Eigenvalues --- 0.07050 0.07109 0.07153 0.07269 0.07283 Eigenvalues --- 0.07376 0.07533 0.07591 0.07678 0.08179 Eigenvalues --- 0.08337 0.08629 0.08964 0.09084 0.09300 Eigenvalues --- 0.09715 0.10167 0.10414 0.10651 0.10852 Eigenvalues --- 0.11158 0.11269 0.11388 0.11479 0.11694 Eigenvalues --- 0.11888 0.12505 0.13148 0.13545 0.13771 Eigenvalues --- 0.13852 0.14043 0.14495 0.14883 0.15302 Eigenvalues --- 0.15871 0.15981 0.16008 0.16032 0.16041 Eigenvalues --- 0.16085 0.16105 0.16175 0.16320 0.16425 Eigenvalues --- 0.16530 0.16634 0.16700 0.16995 0.17030 Eigenvalues --- 0.17334 0.17559 0.17733 0.17963 0.18543 Eigenvalues --- 0.18752 0.19011 0.19385 0.19653 0.19791 Eigenvalues --- 0.19984 0.20109 0.20260 0.20587 0.21036 Eigenvalues --- 0.21437 0.21932 0.22321 0.22486 0.23472 Eigenvalues --- 0.23699 0.24505 0.25278 0.25648 0.26021 Eigenvalues --- 0.26194 0.26316 0.26690 0.26943 0.26993 Eigenvalues --- 0.27100 0.27134 0.27245 0.27718 0.27803 Eigenvalues --- 0.27879 0.28160 0.28482 0.28636 0.29054 Eigenvalues --- 0.29375 0.31337 0.31713 0.33828 0.33959 Eigenvalues --- 0.34167 0.34204 0.34249 0.34261 0.34292 Eigenvalues --- 0.34310 0.34321 0.34334 0.34368 0.34397 Eigenvalues --- 0.34404 0.34427 0.34443 0.34465 0.34525 Eigenvalues --- 0.34543 0.34572 0.34605 0.34620 0.34650 Eigenvalues --- 0.34676 0.34723 0.34795 0.34845 0.34913 Eigenvalues --- 0.35226 0.35683 0.36618 0.37236 0.37491 Eigenvalues --- 0.37999 0.38053 0.38473 0.38673 0.38979 Eigenvalues --- 0.39093 0.39497 0.39950 0.40531 0.40872 Eigenvalues --- 0.40893 0.41194 0.41370 0.41482 0.41725 Eigenvalues --- 0.41989 0.42097 0.42259 0.42531 0.42859 Eigenvalues --- 0.43156 0.44462 0.46305 0.48896 0.49885 Eigenvalues --- 0.51012 0.51037 0.51082 0.51196 0.51257 Eigenvalues --- 0.51346 0.51385 0.51424 0.51477 0.51504 Eigenvalues --- 0.51688 0.51899 0.53610 0.54697 0.62831 Eigenvalues --- 0.79698 1.65170 3.89938 5.937181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001046.94604 DIIS coeff's: 2.61532 -0.91866 -2.59634 1.35806 0.80743 DIIS coeff's: 0.10729 -0.19966 -0.19671 -0.04539 0.00702 DIIS coeff's: 0.17250 -0.13333 -0.01364 -0.05831 0.00233 DIIS coeff's: 0.13753 -0.01056 -0.07726 -0.02672 0.13954 DIIS coeff's: -0.07051 -0.07557 0.09166 -0.05988 -0.01225 DIIS coeff's: 0.03525 0.01999 0.01065 -0.01389 0.00360 DIIS coeff's: -0.00597 0.01316 -0.00151 -0.00518 Cosine: 0.847 > 0.000 Length: 1.791 GDIIS step was calculated using 34 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00196860 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92841 0.00101 0.00000 -0.00001 -0.00000 2.92841 R2 2.71277 -0.00073 0.00008 0.00002 0.00010 2.71287 R3 2.90214 0.00029 0.00002 -0.00000 0.00002 2.90216 R4 2.07949 0.00036 -0.00002 -0.00000 -0.00002 2.07946 R5 2.72258 -0.00033 0.00001 -0.00001 -0.00000 2.72258 R6 2.89703 0.00073 0.00005 -0.00002 0.00003 2.89707 R7 2.06264 0.00029 -0.00003 -0.00000 -0.00003 2.06261 R8 2.63536 -0.00013 0.00001 -0.00000 0.00001 2.63537 R9 2.89082 -0.00062 -0.00000 0.00004 0.00003 2.89085 R10 2.70612 -0.00032 0.00016 -0.00001 0.00015 2.70628 R11 2.07087 0.00039 -0.00002 -0.00000 -0.00003 2.07084 R12 2.64909 0.00117 -0.00024 0.00003 -0.00021 2.64888 R13 2.68255 -0.00082 -0.00003 0.00002 -0.00001 2.68254 R14 2.07125 0.00015 0.00001 -0.00000 0.00001 2.07126 R15 2.07453 0.00008 0.00000 -0.00000 0.00000 2.07453 R16 2.69810 0.00074 0.00006 -0.00000 0.00006 2.69816 R17 2.94677 0.00017 -0.00012 -0.00000 -0.00012 2.94665 R18 2.08388 -0.00032 -0.00001 0.00001 -0.00001 2.08388 R19 2.88080 -0.00165 0.00003 -0.00002 0.00000 2.88080 R20 2.69511 -0.00062 -0.00015 0.00001 -0.00014 2.69498 R21 2.06864 0.00021 0.00002 -0.00001 0.00002 2.06866 R22 1.83883 0.00012 -0.00006 -0.00001 -0.00007 1.83876 R23 2.69021 0.00092 0.00047 -0.00003 0.00043 2.69064 R24 2.06367 -0.00044 -0.00005 0.00000 -0.00005 2.06362 R25 2.64034 0.00199 0.00003 -0.00002 0.00001 2.64035 R26 2.70517 0.00093 -0.00014 0.00001 -0.00013 2.70504 R27 2.88441 0.00080 0.00005 -0.00002 0.00003 2.88444 R28 2.69102 -0.00020 0.00003 -0.00001 0.00002 2.69104 R29 2.07213 0.00028 -0.00000 0.00000 0.00000 2.07214 R30 1.83969 -0.00005 0.00002 0.00000 0.00002 1.83971 R31 2.71476 0.00053 0.00003 -0.00001 0.00002 2.71478 R32 2.68033 -0.00196 -0.00002 0.00001 -0.00001 2.68033 R33 2.90385 0.00013 -0.00006 0.00002 -0.00004 2.90381 R34 2.07261 -0.00021 0.00002 0.00000 0.00002 2.07263 R35 2.91180 -0.00044 0.00019 -0.00001 0.00018 2.91198 R36 2.88779 -0.00039 -0.00012 0.00002 -0.00010 2.88769 R37 2.07039 0.00036 0.00002 -0.00000 0.00002 2.07041 R38 2.87624 0.00078 0.00007 0.00000 0.00007 2.87632 R39 2.68263 0.00008 -0.00004 -0.00001 -0.00005 2.68258 R40 2.08200 -0.00023 0.00002 -0.00000 0.00002 2.08202 R41 1.83627 -0.00010 0.00002 0.00000 0.00002 1.83629 R42 2.91026 0.00110 -0.00002 0.00001 -0.00001 2.91026 R43 2.90231 0.00150 -0.00004 0.00002 -0.00002 2.90229 R44 2.07055 0.00016 0.00000 -0.00000 0.00000 2.07056 R45 2.72633 -0.00129 0.00003 0.00001 0.00004 2.72637 R46 2.88384 0.00077 -0.00003 0.00000 -0.00002 2.88382 R47 2.66749 0.00009 0.00004 -0.00000 0.00004 2.66753 R48 2.08749 -0.00013 0.00002 -0.00001 0.00002 2.08751 R49 2.70349 -0.00011 -0.00009 -0.00001 -0.00010 2.70339 R50 2.08196 -0.00026 0.00002 0.00001 0.00002 2.08198 R51 2.69295 0.00017 -0.00018 0.00002 -0.00016 2.69279 R52 2.07509 0.00011 0.00006 -0.00000 0.00005 2.07514 R53 2.08428 -0.00052 0.00005 0.00001 0.00005 2.08433 R54 1.83811 -0.00003 -0.00000 -0.00000 -0.00000 1.83811 R55 2.72213 -0.00038 0.00012 -0.00000 0.00012 2.72225 R56 2.87534 0.00005 0.00003 0.00001 0.00004 2.87538 R57 2.07780 0.00004 -0.00002 0.00000 -0.00002 2.07778 R58 2.90862 0.00029 -0.00005 0.00001 -0.00004 2.90858 R59 2.69308 -0.00042 0.00003 -0.00001 0.00003 2.69310 R60 2.06964 0.00015 0.00003 -0.00001 0.00002 2.06966 R61 2.92543 0.00052 -0.00002 -0.00000 -0.00003 2.92540 R62 2.86324 -0.00064 0.00004 -0.00003 0.00001 2.86326 R63 2.06988 -0.00036 0.00004 -0.00001 0.00003 2.06991 R64 2.89119 0.00079 0.00004 -0.00003 0.00002 2.89121 R65 2.72103 0.00094 -0.00017 0.00002 -0.00015 2.72088 R66 2.06547 -0.00025 0.00005 -0.00001 0.00004 2.06551 R67 1.83799 0.00009 0.00001 0.00000 0.00001 1.83800 R68 1.82992 -0.00007 0.00002 0.00001 0.00003 1.82995 R69 1.83272 0.00040 0.00007 0.00002 0.00009 1.83281 R70 2.64520 -0.00039 -0.00008 0.00001 -0.00007 2.64514 R71 2.67787 -0.00115 0.00005 0.00000 0.00005 2.67792 R72 2.08010 0.00023 0.00002 0.00000 0.00002 2.08012 R73 2.07760 -0.00011 -0.00003 0.00000 -0.00002 2.07758 R74 2.89516 0.00066 0.00003 -0.00002 0.00001 2.89517 R75 2.67800 -0.00321 -0.00002 0.00002 -0.00000 2.67800 R76 2.08007 -0.00079 0.00001 0.00001 0.00001 2.08009 R77 1.83635 -0.00018 -0.00002 -0.00000 -0.00002 1.83633 R78 2.67025 -0.00131 0.00006 -0.00001 0.00006 2.67030 R79 2.08921 0.00035 -0.00017 0.00002 -0.00015 2.08906 R80 2.71521 -0.00133 0.00000 0.00000 0.00000 2.71522 R81 2.07670 0.00028 0.00000 0.00000 0.00000 2.07671 R82 2.07165 0.00013 -0.00001 -0.00000 -0.00001 2.07163 R83 1.83888 -0.00083 -0.00001 -0.00000 -0.00001 1.83886 R84 2.68732 0.00050 0.00008 -0.00003 0.00005 2.68737 R85 2.07484 -0.00034 -0.00001 0.00001 -0.00001 2.07483 R86 1.85298 -0.00048 -0.00000 0.00000 -0.00000 1.85297 R87 1.83194 0.00231 0.00001 -0.00000 0.00001 1.83195 R88 1.85170 0.00006 -0.00007 -0.00001 -0.00008 1.85162 R89 1.83097 -0.00016 0.00002 -0.00000 0.00002 1.83098 R90 1.83483 -0.00030 -0.00001 0.00000 -0.00001 1.83482 A1 1.81882 0.00277 -0.00013 -0.00002 -0.00015 1.81867 A2 1.97706 -0.00014 0.00007 0.00002 0.00009 1.97715 A3 1.92890 -0.00020 0.00002 0.00000 0.00003 1.92893 A4 1.94061 -0.00216 -0.00003 0.00003 -0.00000 1.94061 A5 1.91157 0.00018 -0.00001 -0.00003 -0.00003 1.91154 A6 1.88623 -0.00038 0.00006 -0.00000 0.00006 1.88629 A7 2.00256 -0.00080 0.00002 0.00002 0.00005 2.00261 A8 1.98991 0.00000 0.00015 0.00001 0.00016 1.99007 A9 1.88765 0.00053 -0.00010 -0.00001 -0.00011 1.88754 A10 1.76513 -0.00081 -0.00016 -0.00000 -0.00016 1.76497 A11 1.90095 -0.00007 -0.00007 0.00000 -0.00007 1.90088 A12 1.91366 0.00116 0.00016 -0.00002 0.00014 1.91380 A13 2.06868 -0.00579 -0.00011 -0.00001 -0.00013 2.06855 A14 1.98958 0.00007 0.00019 0.00001 0.00020 1.98977 A15 1.89013 -0.00039 -0.00009 -0.00000 -0.00008 1.89004 A16 1.86912 0.00035 -0.00004 -0.00000 -0.00004 1.86909 A17 1.90336 -0.00045 0.00012 0.00001 0.00013 1.90349 A18 1.88956 0.00044 -0.00013 -0.00000 -0.00013 1.88943 A19 1.92161 -0.00001 -0.00006 -0.00002 -0.00008 1.92153 A20 2.05672 0.00087 -0.00003 -0.00001 -0.00004 2.05667 A21 1.99793 0.00129 0.00035 -0.00004 0.00031 1.99824 A22 1.87973 0.00088 -0.00004 -0.00001 -0.00005 1.87968 A23 1.89030 -0.00198 -0.00018 0.00001 -0.00017 1.89013 A24 1.92973 -0.00113 -0.00000 0.00001 0.00001 1.92974 A25 1.87838 0.00076 -0.00004 0.00002 -0.00003 1.87835 A26 1.88459 0.00009 -0.00012 0.00002 -0.00010 1.88449 A27 1.81461 0.00202 0.00008 0.00004 0.00012 1.81473 A28 1.97252 -0.00100 0.00017 -0.00001 0.00016 1.97268 A29 1.92436 -0.00043 -0.00003 0.00002 -0.00001 1.92434 A30 1.93833 -0.00033 -0.00022 -0.00003 -0.00025 1.93807 A31 1.92220 0.00011 -0.00007 0.00001 -0.00006 1.92214 A32 1.89131 -0.00031 0.00006 -0.00002 0.00004 1.89135 A33 1.93051 0.00030 -0.00016 0.00001 -0.00015 1.93036 A34 1.91454 -0.00001 0.00007 -0.00000 0.00007 1.91461 A35 1.91061 -0.00046 0.00001 0.00002 0.00004 1.91064 A36 1.96808 -0.00042 -0.00002 -0.00002 -0.00003 1.96805 A37 1.88599 0.00020 0.00002 0.00000 0.00002 1.88601 A38 1.85170 0.00038 0.00009 -0.00003 0.00007 1.85176 A39 1.83310 -0.00022 0.00031 0.00001 0.00033 1.83342 A40 1.91347 -0.00068 0.00008 -0.00001 0.00007 1.91353 A41 1.98778 0.00360 -0.00005 0.00002 -0.00004 1.98774 A42 1.84122 -0.00033 0.00016 0.00002 0.00018 1.84140 A43 1.85185 -0.00318 -0.00023 0.00001 -0.00023 1.85162 A44 1.95639 0.00042 0.00019 -0.00002 0.00017 1.95655 A45 1.91559 0.00030 -0.00013 -0.00001 -0.00014 1.91545 A46 2.04615 -0.00427 -0.00031 0.00001 -0.00030 2.04585 A47 2.03788 -0.00045 -0.00033 -0.00004 -0.00036 2.03752 A48 1.93005 0.00016 -0.00009 -0.00003 -0.00012 1.92993 A49 1.92624 -0.00037 -0.00007 0.00000 -0.00007 1.92617 A50 1.86932 0.00013 0.00009 -0.00000 0.00009 1.86940 A51 1.92489 0.00090 0.00002 -0.00004 -0.00001 1.92488 A52 1.88996 -0.00073 0.00008 0.00003 0.00012 1.89008 A53 1.92230 -0.00013 -0.00003 0.00003 0.00000 1.92230 A54 1.84169 -0.00054 -0.00012 0.00002 -0.00010 1.84159 A55 2.04229 0.00560 -0.00006 -0.00000 -0.00006 2.04222 A56 1.99523 0.00038 -0.00022 -0.00001 -0.00022 1.99500 A57 1.87169 0.00041 0.00035 0.00001 0.00037 1.87206 A58 1.93292 -0.00086 -0.00006 0.00001 -0.00005 1.93286 A59 1.91301 0.00032 0.00013 -0.00001 0.00013 1.91313 A60 1.82049 -0.00042 0.00000 -0.00001 -0.00001 1.82047 A61 1.93108 0.00017 -0.00023 0.00001 -0.00022 1.93085 A62 1.96042 0.00041 0.00002 -0.00002 0.00001 1.96043 A63 1.94995 -0.00273 -0.00002 0.00001 -0.00001 1.94994 A64 1.83570 0.00102 -0.00001 -0.00001 -0.00002 1.83569 A65 1.97784 0.00267 -0.00012 0.00004 -0.00008 1.97776 A66 1.85510 -0.00107 0.00006 -0.00001 0.00005 1.85514 A67 1.87412 -0.00038 0.00008 -0.00002 0.00006 1.87418 A68 1.92594 -0.00027 0.00008 0.00002 0.00010 1.92604 A69 1.88673 -0.00005 0.00000 -0.00002 -0.00002 1.88671 A70 1.88186 0.00025 -0.00003 -0.00002 -0.00005 1.88181 A71 1.95533 0.00007 0.00005 0.00003 0.00008 1.95540 A72 1.88143 0.00016 -0.00008 -0.00001 -0.00009 1.88134 A73 1.93144 -0.00015 -0.00003 0.00001 -0.00002 1.93142 A74 1.84001 -0.00008 0.00002 -0.00000 0.00002 1.84003 A75 1.86361 -0.00169 -0.00010 0.00001 -0.00008 1.86353 A76 1.92833 0.00162 0.00012 -0.00001 0.00011 1.92844 A77 1.91040 0.00008 -0.00000 0.00002 0.00001 1.91041 A78 1.93004 -0.00063 0.00001 -0.00001 0.00000 1.93004 A79 1.89683 0.00109 0.00007 -0.00002 0.00004 1.89687 A80 1.93306 -0.00051 -0.00009 0.00001 -0.00008 1.93297 A81 2.03143 0.00009 -0.00011 -0.00002 -0.00012 2.03131 A82 1.88351 0.00020 0.00044 -0.00001 0.00044 1.88395 A83 1.92546 -0.00017 -0.00013 0.00000 -0.00013 1.92533 A84 1.86957 -0.00003 -0.00014 0.00002 -0.00012 1.86945 A85 1.95171 0.00020 -0.00007 0.00001 -0.00006 1.95165 A86 1.90037 -0.00001 -0.00015 -0.00001 -0.00016 1.90021 A87 1.93070 -0.00019 0.00006 -0.00002 0.00004 1.93074 A88 1.87843 -0.00039 0.00002 -0.00001 0.00001 1.87844 A89 1.94321 -0.00032 0.00028 0.00000 0.00028 1.94349 A90 1.95096 0.00041 -0.00013 0.00002 -0.00011 1.95084 A91 1.86503 0.00059 -0.00021 -0.00002 -0.00023 1.86481 A92 1.90827 -0.00017 0.00003 0.00001 0.00005 1.90831 A93 1.91532 -0.00011 0.00001 -0.00001 -0.00000 1.91532 A94 1.89000 -0.00276 -0.00017 0.00002 -0.00015 1.88985 A95 1.91522 0.00014 0.00014 -0.00001 0.00013 1.91536 A96 1.91701 0.00120 -0.00020 0.00004 -0.00017 1.91684 A97 1.95021 0.00123 -0.00005 0.00000 -0.00005 1.95016 A98 1.91026 0.00029 0.00031 -0.00002 0.00029 1.91055 A99 1.88119 -0.00004 -0.00003 -0.00003 -0.00005 1.88113 A100 1.84175 0.00038 0.00008 -0.00001 0.00007 1.84182 A101 1.91572 0.00027 0.00009 -0.00001 0.00008 1.91580 A102 1.99119 0.00235 0.00009 -0.00001 0.00008 1.99127 A103 1.88984 -0.00084 0.00002 -0.00001 0.00001 1.88985 A104 1.86853 -0.00151 -0.00005 -0.00000 -0.00005 1.86848 A105 1.91135 0.00025 -0.00014 0.00003 -0.00011 1.91125 A106 1.88613 -0.00056 -0.00003 0.00001 -0.00002 1.88611 A107 1.94075 0.00006 -0.00009 0.00001 -0.00007 1.94067 A108 1.95608 0.00110 0.00001 -0.00000 0.00000 1.95608 A109 1.88829 -0.00026 0.00002 0.00001 0.00002 1.88831 A110 1.94760 -0.00092 -0.00003 0.00000 -0.00003 1.94757 A111 1.89267 0.00021 -0.00004 0.00002 -0.00003 1.89264 A112 1.83331 -0.00021 0.00015 -0.00004 0.00011 1.83342 A113 1.93443 0.00049 -0.00036 0.00002 -0.00034 1.93408 A114 1.86550 -0.00167 0.00003 -0.00002 0.00002 1.86551 A115 1.92378 0.00048 -0.00004 0.00002 -0.00002 1.92376 A116 1.92486 0.00136 0.00009 -0.00003 0.00006 1.92492 A117 1.90147 -0.00044 0.00039 -0.00000 0.00039 1.90186 A118 1.91369 -0.00023 -0.00012 0.00001 -0.00011 1.91358 A119 1.91095 -0.00094 -0.00005 0.00000 -0.00005 1.91090 A120 1.93249 -0.00034 -0.00000 0.00001 0.00000 1.93249 A121 1.89536 0.00026 -0.00013 -0.00001 -0.00013 1.89523 A122 1.97848 0.00143 0.00000 -0.00000 0.00000 1.97848 A123 1.90716 0.00032 0.00015 0.00003 0.00018 1.90734 A124 1.83651 -0.00073 0.00002 -0.00003 -0.00001 1.83650 A125 1.83728 -0.00012 -0.00009 -0.00001 -0.00010 1.83718 A126 1.90110 0.00027 0.00006 0.00002 0.00007 1.90117 A127 1.95170 0.00314 -0.00030 0.00003 -0.00028 1.95142 A128 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-0.00013 0.00003 -0.00002 0.00001 -1.04610 D233 1.12336 -0.00052 0.00125 -0.00005 0.00120 1.12457 D234 -3.07672 0.00001 0.00023 -0.00003 0.00020 -3.07652 D235 1.38854 0.00028 0.00256 0.00025 0.00281 1.39135 D236 -0.76696 0.00072 0.00263 0.00024 0.00287 -0.76409 D237 -2.84999 0.00000 0.00242 0.00023 0.00265 -2.84734 D238 -0.99297 0.00069 0.00008 -0.00002 0.00007 -0.99290 D239 1.11126 -0.00019 0.00001 -0.00002 -0.00000 1.11126 D240 -3.07940 0.00018 0.00009 -0.00002 0.00006 -3.07933 D241 3.05255 -0.00087 0.00180 -0.00013 0.00167 3.05422 D242 0.97539 0.00002 0.00190 -0.00014 0.00176 0.97715 D243 -1.12648 -0.00001 0.00187 -0.00011 0.00177 -1.12471 D244 0.88060 -0.00018 0.00022 -0.00000 0.00022 0.88082 D245 -1.29409 0.00037 0.00027 0.00001 0.00027 -1.29382 D246 2.91376 0.00004 0.00027 -0.00000 0.00027 2.91403 D247 3.07000 0.00067 0.00027 0.00002 0.00029 3.07029 D248 0.89531 0.00123 0.00031 0.00003 0.00034 0.89565 D249 -1.18002 0.00090 0.00032 0.00002 0.00034 -1.17968 D250 -1.17462 -0.00050 0.00021 0.00003 0.00023 -1.17439 D251 2.93387 0.00006 0.00025 0.00004 0.00029 2.93416 D252 0.85855 -0.00027 0.00026 0.00003 0.00028 0.85883 D253 1.60313 -0.00180 -0.00066 0.00021 -0.00045 1.60268 D254 -0.58020 -0.00124 -0.00070 0.00019 -0.00051 -0.58071 D255 -2.60527 -0.00136 -0.00071 0.00021 -0.00049 -2.60576 D256 1.94898 -0.00061 -0.00861 0.00012 -0.00849 1.94049 D257 -0.18714 -0.00055 -0.00940 0.00012 -0.00929 -0.19643 D258 -2.27263 -0.00117 -0.00897 0.00011 -0.00886 -2.28149 D259 -2.93355 0.00024 0.00036 0.00001 0.00037 -2.93318 D260 -0.83289 -0.00082 0.00039 0.00001 0.00040 -0.83249 D261 1.27274 0.00038 0.00041 0.00002 0.00043 1.27317 D262 1.03665 0.00024 0.00066 0.00004 0.00070 1.03735 D263 -3.08080 0.00036 0.00060 0.00002 0.00062 -3.08018 D264 -1.00449 0.00044 0.00056 0.00004 0.00060 -1.00389 Item Value Threshold Converged? Maximum Force 0.005794 0.002500 NO RMS Force 0.000984 0.001667 YES Maximum Displacement 0.008585 0.010000 YES RMS Displacement 0.001969 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080679 0.772242 -1.594661 2 6 0 0.739884 -0.538093 -1.489279 3 8 0 -0.886482 0.779721 -0.406575 4 6 0 0.794502 2.031356 -1.679732 5 8 0 1.989829 -0.526055 -2.205649 6 6 0 0.052178 -1.757146 -2.114775 7 6 0 -1.941522 1.687908 -0.323301 8 6 0 2.072075 1.846966 -2.500711 9 8 0 0.013928 3.082989 -2.259115 10 6 0 2.818901 0.594342 -2.056699 11 8 0 -1.257857 -2.007533 -1.628757 12 8 0 -2.961106 0.969284 0.371431 13 6 0 -1.561908 2.995853 0.436034 14 8 0 2.871617 3.024891 -2.416789 15 8 0 3.228540 0.834147 -0.714325 16 6 0 -1.470235 -3.213534 -0.955957 17 6 0 -4.211899 1.640942 0.554260 18 6 0 -2.732954 3.481917 1.285875 19 8 0 -0.415440 2.779743 1.252605 20 6 0 4.037600 -0.174872 -0.088932 21 8 0 -1.198553 -3.161654 0.435181 22 6 0 -2.938155 -3.608541 -1.180476 23 6 0 -4.053150 3.173178 0.594141 24 6 0 -5.260440 1.167449 -0.451453 25 8 0 -2.564226 4.872652 1.515087 26 6 0 3.789959 -0.066468 1.427197 27 6 0 5.522273 0.050478 -0.411005 28 6 0 -2.018566 -2.267301 1.215683 29 6 0 -3.815569 -2.574405 -0.480806 30 8 0 -3.218892 -3.686552 -2.561675 31 8 0 -5.083734 3.783463 1.376441 32 8 0 -5.740483 -0.106422 -0.030347 33 8 0 4.662214 -0.972746 2.129349 34 6 0 2.366647 -0.399799 1.849451 35 6 0 6.421500 -0.860913 0.443256 36 8 0 5.796952 -0.096504 -1.801667 37 6 0 -3.520668 -2.586735 1.020413 38 6 0 -1.624323 -2.461328 2.665741 39 8 0 -5.204699 -2.790955 -0.791498 40 6 0 6.033867 -0.784385 1.923486 41 8 0 2.001721 -1.666650 1.329760 42 8 0 7.795288 -0.576555 0.242958 43 8 0 -4.339217 -1.709829 1.767249 44 8 0 -0.330489 -1.881033 2.897543 45 8 0 6.507549 0.471504 2.393304 46 1 0 -0.732486 0.748952 -2.480942 47 1 0 0.939052 -0.730526 -0.433511 48 1 0 1.079939 2.294997 -0.655089 49 1 0 0.697933 -2.626693 -1.946719 50 1 0 -0.020783 -1.593658 -3.197874 51 1 0 -2.290654 1.961180 -1.332987 52 1 0 1.812881 1.730722 -3.557897 53 1 0 0.630182 3.829329 -2.359093 54 1 0 3.693590 0.395073 -2.679369 55 1 0 -1.347088 3.758285 -0.322204 56 1 0 3.357852 2.950286 -1.576684 57 1 0 -0.798034 -3.993158 -1.334472 58 1 0 -4.555326 1.341487 1.550631 59 1 0 -2.713055 2.925944 2.236857 60 1 0 -0.254759 3.626291 1.701813 61 1 0 3.712797 -1.164957 -0.427712 62 1 0 -3.088173 -4.590330 -0.696885 63 1 0 -4.045887 3.609784 -0.417367 64 1 0 -4.818135 1.123725 -1.455601 65 1 0 -6.098478 1.883855 -0.483439 66 1 0 -3.389931 5.169440 1.934904 67 1 0 4.005200 0.965745 1.738871 68 1 0 5.767596 1.092863 -0.181335 69 1 0 -1.833969 -1.228969 0.919741 70 1 0 -3.581263 -1.586912 -0.886577 71 1 0 -4.184443 -3.593211 -2.632367 72 1 0 -5.857693 3.933629 0.814150 73 1 0 -5.940239 -0.683318 -0.783976 74 1 0 2.333870 -0.395089 2.949704 75 1 0 1.698492 0.397275 1.493170 76 1 0 6.253564 -1.904758 0.136989 77 1 0 5.770661 -1.044405 -2.013970 78 1 0 -3.700258 -3.611613 1.393863 79 1 0 -1.611049 -3.536130 2.894449 80 1 0 -2.372853 -1.966858 3.295814 81 1 0 -5.522940 -3.517235 -0.227465 82 1 0 6.516144 -1.598332 2.480624 83 1 0 1.114557 -1.878499 1.689680 84 1 0 8.054119 0.077894 0.909657 85 1 0 -4.824493 -1.124756 1.148964 86 1 0 -0.023482 -2.181338 3.766083 87 1 0 6.319463 0.512063 3.344994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1024355 0.0469851 0.0409148 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.1137354616 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2519.33457326 A.U. after 7 cycles Convg = 0.5913D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005967968 RMS 0.000993032 Step number 103 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.57D+00 RLast= 2.57D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00033 0.00096 0.00187 0.00228 0.00263 Eigenvalues --- 0.00318 0.00343 0.00422 0.00445 0.00500 Eigenvalues --- 0.00525 0.00554 0.00605 0.00660 0.00739 Eigenvalues --- 0.00784 0.00866 0.00984 0.01012 0.01039 Eigenvalues --- 0.01075 0.01167 0.01195 0.01265 0.01329 Eigenvalues --- 0.01352 0.01457 0.01507 0.01628 0.01763 Eigenvalues --- 0.02157 0.02399 0.02552 0.02714 0.02876 Eigenvalues --- 0.03012 0.03067 0.03148 0.03275 0.03400 Eigenvalues --- 0.03410 0.03864 0.04249 0.04320 0.04386 Eigenvalues --- 0.04491 0.04516 0.04531 0.04629 0.04654 Eigenvalues --- 0.04677 0.04775 0.04799 0.04845 0.04906 Eigenvalues --- 0.04939 0.04973 0.05060 0.05129 0.05199 Eigenvalues --- 0.05239 0.05291 0.05310 0.05458 0.05561 Eigenvalues --- 0.05629 0.05654 0.05764 0.05809 0.05865 Eigenvalues --- 0.05954 0.05976 0.06065 0.06110 0.06217 Eigenvalues --- 0.06291 0.06364 0.06429 0.06478 0.06551 Eigenvalues --- 0.06670 0.06720 0.06807 0.06910 0.06971 Eigenvalues --- 0.07052 0.07112 0.07162 0.07269 0.07285 Eigenvalues --- 0.07369 0.07542 0.07580 0.07727 0.08181 Eigenvalues --- 0.08306 0.08625 0.08966 0.09088 0.09301 Eigenvalues --- 0.09705 0.10172 0.10407 0.10694 0.10899 Eigenvalues --- 0.11155 0.11280 0.11385 0.11605 0.11735 Eigenvalues --- 0.11873 0.12494 0.13200 0.13502 0.13768 Eigenvalues --- 0.13862 0.14028 0.14484 0.14886 0.15331 Eigenvalues --- 0.15866 0.15982 0.16010 0.16033 0.16040 Eigenvalues --- 0.16087 0.16119 0.16179 0.16330 0.16416 Eigenvalues --- 0.16534 0.16622 0.16718 0.17005 0.17051 Eigenvalues --- 0.17366 0.17577 0.17757 0.17978 0.18557 Eigenvalues --- 0.18788 0.19012 0.19397 0.19689 0.19825 Eigenvalues --- 0.19991 0.20108 0.20282 0.20945 0.21032 Eigenvalues --- 0.21597 0.22010 0.22318 0.22623 0.23475 Eigenvalues --- 0.23789 0.24506 0.25325 0.25656 0.26068 Eigenvalues --- 0.26194 0.26308 0.26688 0.26919 0.27013 Eigenvalues --- 0.27109 0.27165 0.27249 0.27745 0.27861 Eigenvalues --- 0.27892 0.28202 0.28521 0.28816 0.29061 Eigenvalues --- 0.29522 0.31371 0.31736 0.33832 0.33938 Eigenvalues --- 0.34180 0.34199 0.34247 0.34261 0.34291 Eigenvalues --- 0.34311 0.34319 0.34345 0.34368 0.34396 Eigenvalues --- 0.34409 0.34426 0.34443 0.34473 0.34535 Eigenvalues --- 0.34546 0.34572 0.34605 0.34619 0.34650 Eigenvalues --- 0.34704 0.34726 0.34800 0.34844 0.34915 Eigenvalues --- 0.35193 0.35640 0.36631 0.37430 0.37573 Eigenvalues --- 0.37981 0.38095 0.38525 0.38660 0.38834 Eigenvalues --- 0.39074 0.39542 0.39964 0.40461 0.40768 Eigenvalues --- 0.40974 0.41195 0.41347 0.41709 0.41749 Eigenvalues --- 0.41960 0.42112 0.42331 0.42546 0.42862 Eigenvalues --- 0.43072 0.44830 0.45949 0.48933 0.49672 Eigenvalues --- 0.51036 0.51079 0.51103 0.51218 0.51279 Eigenvalues --- 0.51338 0.51385 0.51424 0.51465 0.51494 Eigenvalues --- 0.51714 0.52161 0.53286 0.55335 0.62932 Eigenvalues --- 0.79435 1.65522 3.90233 5.75203 711.54215 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.48339 3.12423 -1.83951 -3.59195 2.21751 DIIS coeff's: 1.16990 -0.06250 -0.37181 -0.08530 -0.29178 DIIS coeff's: 0.07136 0.64796 -0.54279 -0.01609 -0.22343 DIIS coeff's: 0.20938 0.15717 -0.03557 -0.08841 -0.01300 DIIS coeff's: 0.24464 -0.13801 -0.21347 0.19902 -0.11318 DIIS coeff's: -0.00817 0.07420 0.02550 0.02637 -0.02348 DIIS coeff's: 0.00560 -0.00963 0.02197 -0.00278 -0.00736 Cosine: 0.422 > 0.000 Length: 1.017 GDIIS step was calculated using 35 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.00146521 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92841 0.00107 -0.00002 -0.00001 -0.00004 2.92837 R2 2.71287 -0.00073 0.00002 0.00003 0.00005 2.71293 R3 2.90216 0.00031 0.00007 -0.00000 0.00007 2.90223 R4 2.07946 0.00036 -0.00001 -0.00000 -0.00001 2.07945 R5 2.72258 -0.00029 -0.00001 -0.00001 -0.00002 2.72256 R6 2.89707 0.00077 0.00007 -0.00003 0.00004 2.89710 R7 2.06261 0.00029 -0.00001 -0.00001 -0.00001 2.06260 R8 2.63537 -0.00012 0.00000 -0.00001 -0.00000 2.63537 R9 2.89085 -0.00064 0.00002 0.00006 0.00007 2.89092 R10 2.70628 -0.00037 0.00018 -0.00002 0.00015 2.70643 R11 2.07084 0.00039 -0.00003 -0.00001 -0.00004 2.07081 R12 2.64888 0.00121 -0.00020 0.00005 -0.00015 2.64873 R13 2.68254 -0.00077 -0.00008 0.00004 -0.00004 2.68250 R14 2.07126 0.00015 0.00003 -0.00001 0.00002 2.07128 R15 2.07453 0.00008 -0.00000 -0.00000 -0.00000 2.07453 R16 2.69816 0.00073 0.00009 -0.00001 0.00008 2.69824 R17 2.94665 0.00019 -0.00010 -0.00000 -0.00010 2.94655 R18 2.08388 -0.00032 -0.00001 0.00001 -0.00000 2.08387 R19 2.88080 -0.00167 0.00007 -0.00004 0.00003 2.88083 R20 2.69498 -0.00059 -0.00019 0.00002 -0.00017 2.69480 R21 2.06866 0.00020 0.00004 -0.00001 0.00003 2.06869 R22 1.83876 0.00015 -0.00010 -0.00002 -0.00012 1.83864 R23 2.69064 0.00083 0.00040 -0.00004 0.00036 2.69100 R24 2.06362 -0.00042 -0.00005 -0.00000 -0.00005 2.06356 R25 2.64035 0.00205 0.00006 -0.00003 0.00003 2.64038 R26 2.70504 0.00095 -0.00014 0.00004 -0.00010 2.70493 R27 2.88444 0.00078 0.00005 -0.00002 0.00003 2.88447 R28 2.69104 -0.00021 0.00000 -0.00000 0.00000 2.69104 R29 2.07214 0.00028 -0.00002 0.00001 -0.00001 2.07213 R30 1.83971 -0.00006 0.00002 -0.00000 0.00001 1.83973 R31 2.71478 0.00051 0.00004 -0.00002 0.00002 2.71480 R32 2.68033 -0.00192 -0.00005 0.00003 -0.00002 2.68030 R33 2.90381 0.00014 -0.00006 0.00003 -0.00003 2.90378 R34 2.07263 -0.00021 0.00002 -0.00000 0.00001 2.07264 R35 2.91198 -0.00047 0.00016 -0.00002 0.00014 2.91212 R36 2.88769 -0.00041 -0.00010 0.00004 -0.00006 2.88763 R37 2.07041 0.00036 0.00002 -0.00000 0.00002 2.07043 R38 2.87632 0.00076 0.00006 -0.00001 0.00005 2.87637 R39 2.68258 0.00009 -0.00003 -0.00001 -0.00004 2.68254 R40 2.08202 -0.00024 0.00002 -0.00000 0.00002 2.08204 R41 1.83629 -0.00011 0.00001 0.00000 0.00002 1.83631 R42 2.91026 0.00108 -0.00002 0.00002 0.00001 2.91026 R43 2.90229 0.00150 -0.00004 0.00005 0.00001 2.90231 R44 2.07056 0.00016 0.00001 -0.00000 0.00000 2.07056 R45 2.72637 -0.00126 -0.00001 0.00002 0.00001 2.72638 R46 2.88382 0.00074 -0.00002 0.00001 -0.00001 2.88380 R47 2.66753 0.00009 0.00002 0.00000 0.00003 2.66756 R48 2.08751 -0.00013 0.00003 -0.00002 0.00001 2.08752 R49 2.70339 -0.00011 -0.00009 -0.00001 -0.00010 2.70330 R50 2.08198 -0.00026 0.00001 0.00001 0.00002 2.08200 R51 2.69279 0.00015 -0.00012 0.00002 -0.00010 2.69269 R52 2.07514 0.00011 0.00005 -0.00001 0.00004 2.07518 R53 2.08433 -0.00051 0.00002 0.00001 0.00003 2.08436 R54 1.83811 -0.00003 -0.00000 -0.00000 -0.00000 1.83811 R55 2.72225 -0.00040 0.00007 -0.00001 0.00007 2.72231 R56 2.87538 -0.00000 0.00004 0.00000 0.00004 2.87542 R57 2.07778 0.00005 -0.00002 0.00000 -0.00002 2.07777 R58 2.90858 0.00029 -0.00004 0.00001 -0.00002 2.90856 R59 2.69310 -0.00042 0.00003 -0.00001 0.00002 2.69312 R60 2.06966 0.00015 0.00003 -0.00002 0.00002 2.06967 R61 2.92540 0.00051 0.00004 -0.00002 0.00002 2.92542 R62 2.86326 -0.00063 0.00005 -0.00005 0.00000 2.86326 R63 2.06991 -0.00037 0.00005 -0.00002 0.00003 2.06994 R64 2.89121 0.00077 0.00005 -0.00004 0.00001 2.89121 R65 2.72088 0.00093 -0.00014 0.00004 -0.00010 2.72078 R66 2.06551 -0.00026 0.00004 -0.00001 0.00004 2.06555 R67 1.83800 0.00009 0.00001 -0.00000 0.00001 1.83801 R68 1.82995 -0.00007 0.00002 0.00001 0.00003 1.82998 R69 1.83281 0.00032 0.00007 0.00005 0.00012 1.83293 R70 2.64514 -0.00038 -0.00007 0.00002 -0.00005 2.64509 R71 2.67792 -0.00118 0.00002 0.00000 0.00003 2.67795 R72 2.08012 0.00023 0.00002 0.00001 0.00003 2.08014 R73 2.07758 -0.00011 -0.00003 0.00001 -0.00002 2.07756 R74 2.89517 0.00064 0.00004 -0.00003 0.00001 2.89518 R75 2.67800 -0.00321 -0.00003 0.00002 -0.00002 2.67798 R76 2.08009 -0.00079 -0.00001 0.00001 0.00001 2.08009 R77 1.83633 -0.00017 -0.00002 0.00000 -0.00002 1.83631 R78 2.67030 -0.00136 0.00006 -0.00002 0.00004 2.67035 R79 2.08906 0.00036 -0.00016 0.00003 -0.00014 2.08892 R80 2.71522 -0.00134 0.00001 -0.00001 0.00001 2.71522 R81 2.07671 0.00027 -0.00000 0.00001 0.00000 2.07671 R82 2.07163 0.00014 -0.00001 0.00000 -0.00001 2.07162 R83 1.83886 -0.00084 -0.00000 -0.00001 -0.00002 1.83884 R84 2.68737 0.00049 0.00009 -0.00005 0.00004 2.68741 R85 2.07483 -0.00034 -0.00002 0.00001 -0.00001 2.07482 R86 1.85297 -0.00047 0.00000 -0.00001 -0.00000 1.85297 R87 1.83195 0.00231 0.00001 0.00000 0.00002 1.83196 R88 1.85162 0.00006 -0.00005 -0.00001 -0.00006 1.85157 R89 1.83098 -0.00016 0.00002 -0.00001 0.00001 1.83100 R90 1.83482 -0.00030 -0.00001 0.00000 -0.00001 1.83481 A1 1.81867 0.00287 -0.00006 -0.00003 -0.00008 1.81859 A2 1.97715 -0.00016 0.00007 0.00002 0.00008 1.97724 A3 1.92893 -0.00019 -0.00002 0.00001 -0.00001 1.92892 A4 1.94061 -0.00222 -0.00006 0.00005 -0.00001 1.94060 A5 1.91154 0.00017 0.00004 -0.00006 -0.00002 1.91152 A6 1.88629 -0.00040 0.00003 0.00000 0.00003 1.88632 A7 2.00261 -0.00083 -0.00018 0.00004 -0.00015 2.00246 A8 1.99007 0.00008 0.00014 0.00002 0.00016 1.99023 A9 1.88754 0.00052 -0.00001 -0.00003 -0.00003 1.88751 A10 1.76497 -0.00088 -0.00006 -0.00001 -0.00006 1.76491 A11 1.90088 -0.00005 0.00001 0.00002 0.00003 1.90090 A12 1.91380 0.00116 0.00010 -0.00004 0.00006 1.91386 A13 2.06855 -0.00597 -0.00001 -0.00002 -0.00003 2.06852 A14 1.98977 0.00008 0.00007 0.00002 0.00009 1.98986 A15 1.89004 -0.00040 -0.00007 -0.00002 -0.00008 1.88996 A16 1.86909 0.00036 -0.00004 0.00001 -0.00003 1.86906 A17 1.90349 -0.00048 0.00020 0.00002 0.00021 1.90370 A18 1.88943 0.00045 -0.00001 -0.00001 -0.00001 1.88941 A19 1.92153 -0.00000 -0.00017 -0.00002 -0.00019 1.92134 A20 2.05667 0.00091 -0.00015 -0.00001 -0.00017 2.05651 A21 1.99824 0.00159 0.00028 -0.00005 0.00023 1.99847 A22 1.87968 0.00083 -0.00004 -0.00002 -0.00005 1.87963 A23 1.89013 -0.00208 -0.00007 0.00001 -0.00006 1.89007 A24 1.92974 -0.00124 0.00001 0.00000 0.00001 1.92974 A25 1.87835 0.00068 -0.00006 0.00003 -0.00003 1.87832 A26 1.88449 0.00012 -0.00014 0.00003 -0.00011 1.88438 A27 1.81473 0.00208 -0.00001 0.00007 0.00006 1.81479 A28 1.97268 -0.00105 0.00018 -0.00001 0.00017 1.97285 A29 1.92434 -0.00043 -0.00004 0.00003 -0.00000 1.92434 A30 1.93807 -0.00033 -0.00014 -0.00005 -0.00019 1.93788 A31 1.92214 0.00011 -0.00008 0.00001 -0.00006 1.92207 A32 1.89135 -0.00030 0.00007 -0.00004 0.00002 1.89137 A33 1.93036 0.00034 -0.00010 0.00002 -0.00008 1.93028 A34 1.91461 -0.00001 0.00019 0.00004 0.00022 1.91483 A35 1.91064 -0.00049 -0.00005 0.00002 -0.00003 1.91061 A36 1.96805 -0.00043 -0.00006 -0.00004 -0.00009 1.96796 A37 1.88601 0.00020 -0.00005 -0.00000 -0.00005 1.88596 A38 1.85176 0.00039 0.00006 -0.00004 0.00003 1.85179 A39 1.83342 -0.00029 0.00058 0.00002 0.00061 1.83403 A40 1.91353 -0.00072 0.00012 -0.00001 0.00011 1.91364 A41 1.98774 0.00364 -0.00007 0.00004 -0.00003 1.98771 A42 1.84140 -0.00031 0.00014 0.00000 0.00014 1.84154 A43 1.85162 -0.00316 -0.00021 0.00002 -0.00019 1.85143 A44 1.95655 0.00041 0.00012 -0.00003 0.00009 1.95664 A45 1.91545 0.00027 -0.00009 -0.00002 -0.00011 1.91534 A46 2.04585 -0.00436 -0.00010 -0.00001 -0.00011 2.04574 A47 2.03752 -0.00048 -0.00020 -0.00004 -0.00024 2.03728 A48 1.92993 0.00017 -0.00005 -0.00003 -0.00008 1.92985 A49 1.92617 -0.00037 -0.00008 0.00001 -0.00007 1.92610 A50 1.86940 0.00013 0.00007 -0.00001 0.00006 1.86947 A51 1.92488 0.00090 0.00008 -0.00006 0.00002 1.92489 A52 1.89008 -0.00074 0.00002 0.00004 0.00006 1.89014 A53 1.92230 -0.00013 -0.00003 0.00005 0.00001 1.92231 A54 1.84159 -0.00053 -0.00012 0.00002 -0.00011 1.84149 A55 2.04222 0.00556 0.00001 0.00000 0.00001 2.04223 A56 1.99500 0.00049 -0.00020 -0.00003 -0.00024 1.99477 A57 1.87206 0.00037 0.00028 0.00002 0.00030 1.87236 A58 1.93286 -0.00090 -0.00006 0.00004 -0.00003 1.93284 A59 1.91313 0.00028 0.00005 -0.00001 0.00004 1.91318 A60 1.82047 -0.00041 0.00009 -0.00003 0.00006 1.82053 A61 1.93085 0.00016 -0.00017 0.00001 -0.00015 1.93070 A62 1.96043 0.00042 0.00003 -0.00002 0.00001 1.96044 A63 1.94994 -0.00273 -0.00006 0.00003 -0.00003 1.94991 A64 1.83569 0.00102 0.00003 -0.00002 0.00001 1.83570 A65 1.97776 0.00266 -0.00012 0.00008 -0.00003 1.97773 A66 1.85514 -0.00108 0.00005 -0.00003 0.00002 1.85516 A67 1.87418 -0.00037 0.00009 -0.00006 0.00003 1.87421 A68 1.92604 -0.00029 0.00005 0.00004 0.00009 1.92613 A69 1.88671 -0.00004 0.00002 -0.00002 -0.00001 1.88670 A70 1.88181 0.00025 -0.00000 -0.00003 -0.00003 1.88178 A71 1.95540 0.00006 0.00005 0.00003 0.00007 1.95548 A72 1.88134 0.00017 -0.00009 -0.00002 -0.00011 1.88123 A73 1.93142 -0.00015 -0.00002 0.00001 -0.00002 1.93141 A74 1.84003 -0.00007 0.00002 0.00000 0.00002 1.84005 A75 1.86353 -0.00166 -0.00019 0.00004 -0.00015 1.86337 A76 1.92844 0.00159 0.00020 -0.00000 0.00019 1.92864 A77 1.91041 0.00008 -0.00001 0.00001 0.00000 1.91042 A78 1.93004 -0.00063 0.00004 -0.00003 0.00002 1.93006 A79 1.89687 0.00109 0.00009 -0.00004 0.00005 1.89692 A80 1.93297 -0.00050 -0.00013 0.00002 -0.00011 1.93286 A81 2.03131 0.00009 -0.00017 0.00001 -0.00014 2.03117 A82 1.88395 0.00024 0.00036 -0.00001 0.00035 1.88430 A83 1.92533 -0.00020 -0.00011 -0.00000 -0.00012 1.92521 A84 1.86945 -0.00003 -0.00013 0.00004 -0.00009 1.86936 A85 1.95165 0.00020 -0.00008 0.00003 -0.00006 1.95160 A86 1.90021 -0.00003 -0.00010 -0.00001 -0.00011 1.90010 A87 1.93074 -0.00019 0.00007 -0.00004 0.00003 1.93077 A88 1.87844 -0.00039 -0.00002 -0.00002 -0.00003 1.87840 A89 1.94349 -0.00033 0.00026 0.00001 0.00026 1.94375 A90 1.95084 0.00041 -0.00012 0.00003 -0.00009 1.95076 A91 1.86481 0.00059 -0.00019 -0.00004 -0.00023 1.86458 A92 1.90831 -0.00018 0.00004 0.00002 0.00005 1.90836 A93 1.91532 -0.00011 0.00003 -0.00000 0.00003 1.91535 A94 1.88985 -0.00287 -0.00010 0.00006 -0.00004 1.88981 A95 1.91536 0.00015 0.00013 -0.00002 0.00011 1.91547 A96 1.91684 0.00124 -0.00021 0.00006 -0.00015 1.91669 A97 1.95016 0.00127 -0.00010 0.00001 -0.00008 1.95007 A98 1.91055 0.00032 0.00024 -0.00005 0.00019 1.91074 A99 1.88113 -0.00005 0.00002 -0.00005 -0.00003 1.88110 A100 1.84182 0.00039 0.00010 -0.00000 0.00009 1.84191 A101 1.91580 0.00028 0.00012 -0.00002 0.00010 1.91591 A102 1.99127 0.00232 0.00006 0.00000 0.00006 1.99133 A103 1.88985 -0.00083 0.00001 -0.00002 -0.00001 1.88984 A104 1.86848 -0.00150 -0.00004 -0.00001 -0.00005 1.86843 A105 1.91125 0.00024 -0.00013 0.00004 -0.00009 1.91116 A106 1.88611 -0.00055 -0.00002 0.00001 -0.00001 1.88609 A107 1.94067 0.00006 -0.00009 0.00002 -0.00007 1.94060 A108 1.95608 0.00109 0.00003 0.00001 0.00003 1.95611 A109 1.88831 -0.00026 0.00002 0.00003 0.00005 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-0.00065 0.00012 -0.00053 1.18169 D215 -1.01074 -0.00076 -0.00121 0.00012 -0.00109 -1.01184 D216 -3.06965 -0.00002 -0.00056 0.00013 -0.00043 -3.07008 D217 1.26403 -0.00099 -0.00031 0.00026 -0.00005 1.26399 D218 -0.85144 -0.00025 -0.00031 0.00027 -0.00004 -0.85149 D219 -2.92588 -0.00040 -0.00025 0.00023 -0.00001 -2.92589 D220 -2.91531 -0.00064 -0.00055 0.00024 -0.00030 -2.91562 D221 1.25239 0.00010 -0.00056 0.00025 -0.00030 1.25209 D222 -0.82204 -0.00006 -0.00049 0.00021 -0.00027 -0.82231 D223 -0.82104 -0.00049 -0.00015 0.00022 0.00007 -0.82096 D224 -2.93652 0.00025 -0.00016 0.00023 0.00007 -2.93644 D225 1.27224 0.00009 -0.00009 0.00019 0.00010 1.27234 D226 1.02767 -0.00018 -0.00021 0.00001 -0.00020 1.02746 D227 -3.08485 -0.00055 0.00086 -0.00005 0.00081 -3.08404 D228 -1.00275 -0.00004 -0.00005 -0.00002 -0.00006 -1.00281 D229 -3.08829 -0.00030 -0.00023 0.00002 -0.00021 -3.08850 D230 -0.91762 -0.00067 0.00084 -0.00004 0.00080 -0.91682 D231 1.16448 -0.00016 -0.00006 -0.00001 -0.00007 1.16441 D232 -1.04610 -0.00013 -0.00013 -0.00003 -0.00016 -1.04626 D233 1.12457 -0.00050 0.00094 -0.00009 0.00085 1.12542 D234 -3.07652 0.00001 0.00004 -0.00005 -0.00002 -3.07653 D235 1.39135 0.00027 0.00208 0.00056 0.00264 1.39398 D236 -0.76409 0.00073 0.00208 0.00055 0.00263 -0.76146 D237 -2.84734 0.00001 0.00194 0.00052 0.00245 -2.84489 D238 -0.99290 0.00069 0.00006 -0.00004 0.00002 -0.99288 D239 1.11126 -0.00020 0.00000 -0.00003 -0.00003 1.11123 D240 -3.07933 0.00017 0.00008 -0.00004 0.00004 -3.07929 D241 3.05422 -0.00087 0.00192 -0.00023 0.00169 3.05591 D242 0.97715 0.00003 0.00202 -0.00025 0.00177 0.97892 D243 -1.12471 -0.00002 0.00197 -0.00021 0.00176 -1.12296 D244 0.88082 -0.00018 0.00022 0.00000 0.00022 0.88103 D245 -1.29382 0.00036 0.00025 0.00001 0.00026 -1.29356 D246 2.91403 0.00004 0.00025 -0.00002 0.00023 2.91426 D247 3.07029 0.00067 0.00025 0.00003 0.00029 3.07058 D248 0.89565 0.00122 0.00029 0.00004 0.00033 0.89598 D249 -1.17968 0.00090 0.00029 0.00001 0.00030 -1.17938 D250 -1.17439 -0.00050 0.00016 0.00006 0.00022 -1.17417 D251 2.93416 0.00005 0.00020 0.00007 0.00026 2.93442 D252 0.85883 -0.00027 0.00019 0.00004 0.00023 0.85906 D253 1.60268 -0.00181 -0.00115 0.00057 -0.00058 1.60210 D254 -0.58071 -0.00124 -0.00120 0.00055 -0.00065 -0.58137 D255 -2.60576 -0.00135 -0.00122 0.00059 -0.00063 -2.60639 D256 1.94049 -0.00058 -0.00805 0.00026 -0.00779 1.93270 D257 -0.19643 -0.00053 -0.00873 0.00027 -0.00847 -0.20490 D258 -2.28149 -0.00113 -0.00838 0.00025 -0.00813 -2.28962 D259 -2.93318 0.00024 0.00119 0.00002 0.00121 -2.93197 D260 -0.83249 -0.00081 0.00119 0.00001 0.00121 -0.83128 D261 1.27317 0.00037 0.00122 0.00003 0.00124 1.27442 D262 1.03735 0.00024 0.00071 -0.00000 0.00070 1.03806 D263 -3.08018 0.00036 0.00065 -0.00002 0.00063 -3.07954 D264 -1.00389 0.00044 0.00061 0.00002 0.00063 -1.00326 Item Value Threshold Converged? Maximum Force 0.005968 0.002500 NO RMS Force 0.000993 0.001667 YES Maximum Displacement 0.008721 0.010000 YES RMS Displacement 0.001465 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080608 0.772537 -1.594880 2 6 0 0.739724 -0.537920 -1.489508 3 8 0 -0.886268 0.780114 -0.406664 4 6 0 0.794701 2.031599 -1.680075 5 8 0 1.989463 -0.526013 -2.206218 6 6 0 0.051873 -1.757062 -2.114721 7 6 0 -1.941317 1.688289 -0.323384 8 6 0 2.072435 1.847077 -2.500846 9 8 0 0.014036 3.083269 -2.259469 10 6 0 2.818740 0.594089 -2.056931 11 8 0 -1.258017 -2.007712 -1.628513 12 8 0 -2.960468 0.970176 0.372593 13 6 0 -1.561589 2.996828 0.434759 14 8 0 2.872460 3.024541 -2.416605 15 8 0 3.228011 0.833707 -0.714208 16 6 0 -1.469724 -3.213482 -0.955056 17 6 0 -4.211402 1.641725 0.554420 18 6 0 -2.732466 3.483339 1.284608 19 8 0 -0.414863 2.781363 1.251141 20 6 0 4.036974 -0.175363 -0.088746 21 8 0 -1.198189 -3.160322 0.436050 22 6 0 -2.937237 -3.610017 -1.179445 23 6 0 -4.052908 3.174082 0.593519 24 6 0 -5.259298 1.167554 -0.451597 25 8 0 -2.563698 4.874178 1.513023 26 6 0 3.789283 -0.066579 1.427352 27 6 0 5.521732 0.049476 -0.410813 28 6 0 -2.019057 -2.265947 1.215641 29 6 0 -3.816114 -2.576819 -0.480242 30 8 0 -3.217719 -3.688784 -2.560667 31 8 0 -5.082997 3.784848 1.376001 32 8 0 -5.737242 -0.107417 -0.031615 33 8 0 4.661341 -0.972799 2.129895 34 6 0 2.365891 -0.399541 1.849701 35 6 0 6.420565 -0.861998 0.443750 36 8 0 5.796495 -0.098093 -1.801406 37 6 0 -3.520755 -2.587640 1.020903 38 6 0 -1.624281 -2.457807 2.665843 39 8 0 -5.204915 -2.795823 -0.790445 40 6 0 6.033009 -0.784815 1.923972 41 8 0 2.000705 -1.666565 1.330577 42 8 0 7.794477 -0.578389 0.243300 43 8 0 -4.341213 -1.712291 1.767513 44 8 0 -0.331016 -1.875814 2.896584 45 8 0 6.506941 0.471194 2.393275 46 1 0 -0.732545 0.749278 -2.481059 47 1 0 0.939152 -0.730171 -0.433763 48 1 0 1.079987 2.295391 -0.655450 49 1 0 0.697813 -2.626522 -1.946866 50 1 0 -0.021308 -1.593630 -3.197812 51 1 0 -2.291168 1.960727 -1.333044 52 1 0 1.813393 1.731068 -3.558114 53 1 0 0.630231 3.829316 -2.361349 54 1 0 3.693656 0.394736 -2.679205 55 1 0 -1.347045 3.758711 -0.324104 56 1 0 3.358176 2.949674 -1.576214 57 1 0 -0.796884 -3.992848 -1.332986 58 1 0 -4.555312 1.342755 1.550783 59 1 0 -2.712297 2.927888 2.235900 60 1 0 -0.255328 3.627628 1.701307 61 1 0 3.712001 -1.165446 -0.427376 62 1 0 -3.086176 -4.591819 -0.695536 63 1 0 -4.046119 3.610128 -0.418244 64 1 0 -4.817128 1.125380 -1.455896 65 1 0 -6.098342 1.882841 -0.482782 66 1 0 -3.389344 5.171308 1.932710 67 1 0 4.004715 0.965654 1.738797 68 1 0 5.767403 1.091840 -0.181382 69 1 0 -1.835540 -1.227755 0.918486 70 1 0 -3.583518 -1.589275 -0.886929 71 1 0 -4.183589 -3.598666 -2.631265 72 1 0 -5.858499 3.931674 0.814930 73 1 0 -5.940657 -0.682131 -0.786012 74 1 0 2.333187 -0.394372 2.949969 75 1 0 1.697868 0.397493 1.493116 76 1 0 6.252168 -1.905875 0.137831 77 1 0 5.771889 -1.046204 -2.012930 78 1 0 -3.698590 -3.612418 1.395250 79 1 0 -1.609788 -3.532318 2.895856 80 1 0 -2.373237 -1.963409 3.295455 81 1 0 -5.522474 -3.520614 -0.224134 82 1 0 6.515148 -1.598650 2.481385 83 1 0 1.112824 -1.877347 1.689350 84 1 0 8.053448 0.076595 0.909431 85 1 0 -4.822186 -1.123535 1.149408 86 1 0 -0.023036 -2.175653 3.764947 87 1 0 6.319447 0.511960 3.345068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1024108 0.0469954 0.0409170 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.1839593099 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2519.33457386 A.U. after 7 cycles Convg = 0.5159D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006224801 RMS 0.001007193 Step number 104 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.49D+00 RLast= 2.24D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00031 0.00093 0.00189 0.00210 0.00262 Eigenvalues --- 0.00319 0.00341 0.00411 0.00447 0.00486 Eigenvalues --- 0.00524 0.00550 0.00606 0.00657 0.00741 Eigenvalues --- 0.00790 0.00858 0.00953 0.00998 0.01031 Eigenvalues --- 0.01080 0.01164 0.01178 0.01263 0.01330 Eigenvalues --- 0.01355 0.01456 0.01504 0.01637 0.01753 Eigenvalues --- 0.02146 0.02405 0.02551 0.02707 0.02871 Eigenvalues --- 0.03010 0.03064 0.03141 0.03279 0.03399 Eigenvalues --- 0.03405 0.03860 0.04249 0.04319 0.04386 Eigenvalues --- 0.04492 0.04516 0.04526 0.04630 0.04652 Eigenvalues --- 0.04674 0.04770 0.04799 0.04844 0.04905 Eigenvalues --- 0.04939 0.04970 0.05057 0.05122 0.05199 Eigenvalues --- 0.05239 0.05287 0.05312 0.05454 0.05558 Eigenvalues --- 0.05629 0.05651 0.05765 0.05812 0.05867 Eigenvalues --- 0.05953 0.05976 0.06058 0.06109 0.06215 Eigenvalues --- 0.06291 0.06364 0.06427 0.06479 0.06542 Eigenvalues --- 0.06672 0.06722 0.06807 0.06911 0.06973 Eigenvalues --- 0.07051 0.07115 0.07158 0.07270 0.07282 Eigenvalues --- 0.07369 0.07556 0.07583 0.07710 0.08184 Eigenvalues --- 0.08300 0.08622 0.08968 0.09088 0.09295 Eigenvalues --- 0.09706 0.10172 0.10406 0.10678 0.10894 Eigenvalues --- 0.11149 0.11280 0.11381 0.11572 0.11709 Eigenvalues --- 0.11860 0.12497 0.13198 0.13445 0.13771 Eigenvalues --- 0.13858 0.14021 0.14499 0.14857 0.15338 Eigenvalues --- 0.15869 0.15976 0.16006 0.16031 0.16039 Eigenvalues --- 0.16087 0.16116 0.16171 0.16332 0.16415 Eigenvalues --- 0.16533 0.16622 0.16731 0.17004 0.17049 Eigenvalues --- 0.17326 0.17567 0.17753 0.17972 0.18549 Eigenvalues --- 0.18788 0.19011 0.19398 0.19658 0.19834 Eigenvalues --- 0.19985 0.20114 0.20276 0.20820 0.21033 Eigenvalues --- 0.21541 0.22022 0.22311 0.22500 0.23444 Eigenvalues --- 0.23758 0.24504 0.25356 0.25661 0.26057 Eigenvalues --- 0.26203 0.26275 0.26677 0.26928 0.27005 Eigenvalues --- 0.27113 0.27161 0.27242 0.27743 0.27814 Eigenvalues --- 0.27888 0.28181 0.28483 0.28727 0.29053 Eigenvalues --- 0.29493 0.31367 0.31767 0.33828 0.33929 Eigenvalues --- 0.34179 0.34198 0.34248 0.34260 0.34291 Eigenvalues --- 0.34307 0.34319 0.34335 0.34368 0.34396 Eigenvalues --- 0.34402 0.34426 0.34443 0.34473 0.34514 Eigenvalues --- 0.34543 0.34572 0.34605 0.34619 0.34649 Eigenvalues --- 0.34694 0.34728 0.34799 0.34846 0.34915 Eigenvalues --- 0.35177 0.35639 0.36629 0.37375 0.37497 Eigenvalues --- 0.37975 0.38056 0.38489 0.38675 0.38805 Eigenvalues --- 0.39073 0.39540 0.39981 0.40373 0.40776 Eigenvalues --- 0.40973 0.41197 0.41342 0.41678 0.41736 Eigenvalues --- 0.41982 0.42119 0.42313 0.42580 0.42848 Eigenvalues --- 0.43049 0.44695 0.45759 0.48925 0.49499 Eigenvalues --- 0.51036 0.51064 0.51099 0.51214 0.51274 Eigenvalues --- 0.51336 0.51384 0.51424 0.51467 0.51492 Eigenvalues --- 0.51705 0.51963 0.53140 0.55174 0.62773 Eigenvalues --- 0.78208 1.68522 3.93432 5.68096 443.59307 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.614 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.00460 -0.00460 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.00590369 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92837 0.00117 -0.00000 0.00002 0.00002 2.92839 R2 2.71293 -0.00072 0.00000 0.00034 0.00034 2.71326 R3 2.90223 0.00033 0.00000 -0.00001 -0.00001 2.90222 R4 2.07945 0.00036 -0.00000 -0.00008 -0.00008 2.07937 R5 2.72256 -0.00022 -0.00000 -0.00007 -0.00007 2.72249 R6 2.89710 0.00083 0.00000 -0.00009 -0.00009 2.89701 R7 2.06260 0.00029 -0.00000 -0.00013 -0.00013 2.06247 R8 2.63537 -0.00009 -0.00000 0.00022 0.00022 2.63559 R9 2.89092 -0.00067 0.00000 0.00008 0.00008 2.89100 R10 2.70643 -0.00044 0.00000 0.00012 0.00012 2.70655 R11 2.07081 0.00040 -0.00000 -0.00002 -0.00002 2.07079 R12 2.64873 0.00125 -0.00000 -0.00031 -0.00031 2.64842 R13 2.68250 -0.00070 -0.00000 0.00017 0.00017 2.68268 R14 2.07128 0.00014 0.00000 -0.00007 -0.00007 2.07121 R15 2.07453 0.00008 -0.00000 0.00003 0.00003 2.07456 R16 2.69824 0.00073 0.00000 0.00007 0.00007 2.69831 R17 2.94655 0.00022 -0.00000 -0.00020 -0.00020 2.94634 R18 2.08387 -0.00031 -0.00000 0.00004 0.00004 2.08391 R19 2.88083 -0.00172 0.00000 -0.00006 -0.00006 2.88077 R20 2.69480 -0.00055 -0.00000 -0.00004 -0.00004 2.69477 R21 2.06869 0.00020 0.00000 -0.00002 -0.00002 2.06867 R22 1.83864 0.00020 -0.00000 0.00001 0.00001 1.83865 R23 2.69100 0.00074 0.00000 0.00051 0.00051 2.69151 R24 2.06356 -0.00041 -0.00000 -0.00003 -0.00003 2.06354 R25 2.64038 0.00214 0.00000 -0.00026 -0.00026 2.64012 R26 2.70493 0.00100 -0.00000 0.00005 0.00005 2.70498 R27 2.88447 0.00075 0.00000 -0.00003 -0.00003 2.88445 R28 2.69104 -0.00022 0.00000 0.00015 0.00015 2.69120 R29 2.07213 0.00028 -0.00000 -0.00005 -0.00005 2.07209 R30 1.83973 -0.00007 0.00000 0.00002 0.00002 1.83975 R31 2.71480 0.00050 0.00000 0.00006 0.00006 2.71486 R32 2.68030 -0.00187 -0.00000 0.00013 0.00013 2.68044 R33 2.90378 0.00016 -0.00000 0.00001 0.00001 2.90379 R34 2.07264 -0.00022 0.00000 0.00005 0.00005 2.07269 R35 2.91212 -0.00050 0.00000 0.00017 0.00017 2.91229 R36 2.88763 -0.00044 -0.00000 0.00003 0.00003 2.88766 R37 2.07043 0.00036 0.00000 0.00001 0.00001 2.07044 R38 2.87637 0.00073 0.00000 -0.00005 -0.00005 2.87631 R39 2.68254 0.00010 -0.00000 -0.00006 -0.00006 2.68248 R40 2.08204 -0.00024 0.00000 0.00005 0.00005 2.08209 R41 1.83631 -0.00011 0.00000 0.00003 0.00003 1.83634 R42 2.91026 0.00105 0.00000 -0.00014 -0.00014 2.91013 R43 2.90231 0.00149 0.00000 -0.00012 -0.00012 2.90219 R44 2.07056 0.00016 0.00000 -0.00001 -0.00001 2.07055 R45 2.72638 -0.00122 0.00000 0.00010 0.00010 2.72649 R46 2.88380 0.00070 -0.00000 -0.00013 -0.00013 2.88367 R47 2.66756 0.00008 0.00000 -0.00001 -0.00001 2.66755 R48 2.08752 -0.00013 0.00000 0.00001 0.00001 2.08752 R49 2.70330 -0.00010 -0.00000 -0.00018 -0.00018 2.70312 R50 2.08200 -0.00026 0.00000 0.00006 0.00006 2.08206 R51 2.69269 0.00012 -0.00000 -0.00004 -0.00004 2.69264 R52 2.07518 0.00010 0.00000 -0.00006 -0.00006 2.07512 R53 2.08436 -0.00050 0.00000 0.00009 0.00009 2.08445 R54 1.83811 -0.00003 -0.00000 0.00000 0.00000 1.83811 R55 2.72231 -0.00041 0.00000 0.00021 0.00021 2.72252 R56 2.87542 -0.00007 0.00000 -0.00003 -0.00003 2.87539 R57 2.07777 0.00005 -0.00000 -0.00003 -0.00003 2.07774 R58 2.90856 0.00030 -0.00000 -0.00010 -0.00010 2.90846 R59 2.69312 -0.00042 0.00000 0.00009 0.00009 2.69321 R60 2.06967 0.00015 0.00000 -0.00001 -0.00001 2.06966 R61 2.92542 0.00050 0.00000 -0.00010 -0.00010 2.92532 R62 2.86326 -0.00061 0.00000 0.00002 0.00002 2.86328 R63 2.06994 -0.00038 0.00000 0.00011 0.00011 2.07005 R64 2.89121 0.00074 0.00000 0.00011 0.00011 2.89132 R65 2.72078 0.00090 -0.00000 0.00014 0.00014 2.72092 R66 2.06555 -0.00027 0.00000 0.00005 0.00005 2.06560 R67 1.83801 0.00009 0.00000 -0.00003 -0.00003 1.83798 R68 1.82998 -0.00007 0.00000 0.00007 0.00007 1.83004 R69 1.83293 0.00022 0.00000 0.00016 0.00016 1.83308 R70 2.64509 -0.00038 -0.00000 -0.00013 -0.00013 2.64496 R71 2.67795 -0.00122 0.00000 0.00021 0.00021 2.67816 R72 2.08014 0.00023 0.00000 -0.00005 -0.00005 2.08009 R73 2.07756 -0.00011 -0.00000 0.00000 0.00000 2.07756 R74 2.89518 0.00063 0.00000 -0.00004 -0.00004 2.89513 R75 2.67798 -0.00320 -0.00000 0.00021 0.00021 2.67819 R76 2.08009 -0.00079 0.00000 0.00016 0.00016 2.08025 R77 1.83631 -0.00017 -0.00000 -0.00000 -0.00000 1.83631 R78 2.67035 -0.00142 0.00000 -0.00009 -0.00009 2.67025 R79 2.08892 0.00037 -0.00000 -0.00013 -0.00014 2.08879 R80 2.71522 -0.00137 0.00000 0.00018 0.00018 2.71540 R81 2.07671 0.00027 0.00000 -0.00007 -0.00007 2.07665 R82 2.07162 0.00014 -0.00000 -0.00003 -0.00003 2.07159 R83 1.83884 -0.00085 -0.00000 0.00004 0.00004 1.83888 R84 2.68741 0.00048 0.00000 -0.00000 -0.00000 2.68741 R85 2.07482 -0.00033 -0.00000 0.00007 0.00007 2.07490 R86 1.85297 -0.00047 -0.00000 -0.00002 -0.00002 1.85295 R87 1.83196 0.00230 0.00000 -0.00016 -0.00016 1.83180 R88 1.85157 0.00006 -0.00000 0.00014 0.00014 1.85170 R89 1.83100 -0.00016 0.00000 0.00002 0.00002 1.83102 R90 1.83481 -0.00030 -0.00000 0.00003 0.00003 1.83484 A1 1.81859 0.00302 -0.00000 -0.00024 -0.00024 1.81835 A2 1.97724 -0.00019 0.00000 -0.00013 -0.00013 1.97711 A3 1.92892 -0.00017 -0.00000 0.00018 0.00018 1.92910 A4 1.94060 -0.00232 -0.00000 0.00006 0.00006 1.94067 A5 1.91152 0.00016 -0.00000 -0.00013 -0.00013 1.91139 A6 1.88632 -0.00043 0.00000 0.00024 0.00024 1.88656 A7 2.00246 -0.00086 -0.00000 0.00063 0.00063 2.00309 A8 1.99023 0.00025 0.00000 0.00047 0.00047 1.99070 A9 1.88751 0.00050 -0.00000 -0.00042 -0.00042 1.88709 A10 1.76491 -0.00102 -0.00000 -0.00031 -0.00031 1.76460 A11 1.90090 -0.00002 0.00000 -0.00038 -0.00038 1.90052 A12 1.91386 0.00116 0.00000 -0.00001 -0.00001 1.91384 A13 2.06852 -0.00622 -0.00000 -0.00038 -0.00038 2.06814 A14 1.98986 0.00010 0.00000 0.00053 0.00053 1.99040 A15 1.88996 -0.00041 -0.00000 -0.00006 -0.00006 1.88990 A16 1.86906 0.00037 -0.00000 -0.00013 -0.00013 1.86892 A17 1.90370 -0.00053 0.00000 -0.00020 -0.00020 1.90351 A18 1.88941 0.00048 -0.00000 -0.00030 -0.00030 1.88912 A19 1.92134 0.00001 -0.00000 0.00016 0.00016 1.92150 A20 2.05651 0.00097 -0.00000 -0.00004 -0.00004 2.05646 A21 1.99847 0.00211 0.00000 0.00038 0.00038 1.99885 A22 1.87963 0.00072 -0.00000 0.00008 0.00008 1.87970 A23 1.89007 -0.00224 -0.00000 -0.00047 -0.00047 1.88960 A24 1.92974 -0.00142 0.00000 -0.00003 -0.00003 1.92971 A25 1.87832 0.00053 -0.00000 0.00001 0.00001 1.87833 A26 1.88438 0.00017 -0.00000 0.00002 0.00002 1.88440 A27 1.81479 0.00219 0.00000 0.00021 0.00021 1.81499 A28 1.97285 -0.00115 0.00000 0.00009 0.00010 1.97294 A29 1.92434 -0.00042 -0.00000 -0.00011 -0.00011 1.92424 A30 1.93788 -0.00035 -0.00000 -0.00029 -0.00029 1.93759 A31 1.92207 0.00009 -0.00000 0.00002 0.00002 1.92209 A32 1.89137 -0.00028 0.00000 0.00007 0.00007 1.89145 A33 1.93028 0.00039 -0.00000 0.00017 0.00017 1.93045 A34 1.91483 -0.00002 0.00000 -0.00016 -0.00016 1.91467 A35 1.91061 -0.00053 -0.00000 -0.00008 -0.00008 1.91053 A36 1.96796 -0.00045 -0.00000 0.00013 0.00013 1.96809 A37 1.88596 0.00020 -0.00000 -0.00005 -0.00005 1.88592 A38 1.85179 0.00040 0.00000 -0.00003 -0.00003 1.85176 A39 1.83403 -0.00040 0.00000 -0.00017 -0.00017 1.83386 A40 1.91364 -0.00076 0.00000 -0.00004 -0.00004 1.91360 A41 1.98771 0.00367 -0.00000 -0.00023 -0.00023 1.98748 A42 1.84154 -0.00029 0.00000 0.00023 0.00023 1.84177 A43 1.85143 -0.00313 -0.00000 0.00019 0.00019 1.85163 A44 1.95664 0.00040 0.00000 0.00017 0.00017 1.95681 A45 1.91534 0.00022 -0.00000 -0.00032 -0.00032 1.91502 A46 2.04574 -0.00455 -0.00000 -0.00092 -0.00092 2.04482 A47 2.03728 -0.00052 -0.00000 -0.00050 -0.00050 2.03677 A48 1.92985 0.00020 -0.00000 -0.00002 -0.00002 1.92983 A49 1.92610 -0.00038 -0.00000 -0.00017 -0.00017 1.92593 A50 1.86947 0.00013 0.00000 0.00003 0.00003 1.86950 A51 1.92489 0.00090 0.00000 -0.00011 -0.00011 1.92478 A52 1.89014 -0.00076 0.00000 0.00021 0.00021 1.89035 A53 1.92231 -0.00012 0.00000 0.00007 0.00007 1.92239 A54 1.84149 -0.00050 -0.00000 0.00004 0.00004 1.84152 A55 2.04223 0.00549 0.00000 -0.00060 -0.00060 2.04163 A56 1.99477 0.00063 -0.00000 0.00004 0.00004 1.99480 A57 1.87236 0.00036 0.00000 0.00004 0.00004 1.87240 A58 1.93284 -0.00096 -0.00000 0.00005 0.00005 1.93289 A59 1.91318 0.00022 0.00000 0.00055 0.00055 1.91372 A60 1.82053 -0.00039 0.00000 -0.00036 -0.00036 1.82017 A61 1.93070 0.00013 -0.00000 -0.00033 -0.00033 1.93037 A62 1.96044 0.00045 0.00000 0.00001 0.00001 1.96045 A63 1.94991 -0.00272 -0.00000 0.00019 0.00019 1.95010 A64 1.83570 0.00101 0.00000 -0.00002 -0.00002 1.83568 A65 1.97773 0.00263 -0.00000 -0.00001 -0.00001 1.97772 A66 1.85516 -0.00109 0.00000 -0.00011 -0.00011 1.85505 A67 1.87421 -0.00035 0.00000 -0.00008 -0.00008 1.87413 A68 1.92613 -0.00031 0.00000 0.00012 0.00012 1.92625 A69 1.88670 -0.00003 -0.00000 0.00004 0.00004 1.88674 A70 1.88178 0.00026 -0.00000 -0.00013 -0.00013 1.88165 A71 1.95548 0.00005 0.00000 0.00018 0.00018 1.95566 A72 1.88123 0.00019 -0.00000 -0.00021 -0.00021 1.88102 A73 1.93141 -0.00016 -0.00000 -0.00000 -0.00000 1.93140 A74 1.84005 -0.00008 0.00000 0.00006 0.00006 1.84011 A75 1.86337 -0.00162 -0.00000 0.00043 0.00043 1.86380 A76 1.92864 0.00155 0.00000 -0.00027 -0.00027 1.92837 A77 1.91042 0.00008 0.00000 -0.00000 -0.00000 1.91041 A78 1.93006 -0.00064 0.00000 -0.00022 -0.00022 1.92984 A79 1.89692 0.00108 0.00000 -0.00001 -0.00001 1.89691 A80 1.93286 -0.00048 -0.00000 0.00010 0.00010 1.93295 A81 2.03117 0.00009 -0.00000 0.00066 0.00066 2.03183 A82 1.88430 0.00029 0.00000 0.00003 0.00004 1.88434 A83 1.92521 -0.00023 -0.00000 -0.00026 -0.00026 1.92496 A84 1.86936 -0.00002 -0.00000 0.00015 0.00014 1.86951 A85 1.95160 0.00020 -0.00000 0.00009 0.00009 1.95169 A86 1.90010 -0.00006 -0.00000 -0.00016 -0.00016 1.89993 A87 1.93077 -0.00018 0.00000 0.00015 0.00015 1.93091 A88 1.87840 -0.00038 -0.00000 -0.00004 -0.00004 1.87837 A89 1.94375 -0.00034 0.00000 0.00038 0.00038 1.94413 A90 1.95076 0.00042 -0.00000 -0.00008 -0.00009 1.95067 A91 1.86458 0.00059 -0.00000 -0.00056 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-0.00135 -0.00135 1.18034 D215 -1.01184 -0.00075 -0.00001 -0.00194 -0.00195 -1.01378 D216 -3.07008 -0.00002 -0.00000 -0.00169 -0.00169 -3.07177 D217 1.26399 -0.00096 -0.00000 0.00249 0.00249 1.26647 D218 -0.85149 -0.00023 -0.00000 0.00229 0.00229 -0.84920 D219 -2.92589 -0.00038 -0.00000 0.00226 0.00226 -2.92364 D220 -2.91562 -0.00064 -0.00000 0.00194 0.00193 -2.91368 D221 1.25209 0.00009 -0.00000 0.00174 0.00174 1.25383 D222 -0.82231 -0.00006 -0.00000 0.00171 0.00171 -0.82061 D223 -0.82096 -0.00050 0.00000 0.00233 0.00233 -0.81864 D224 -2.93644 0.00023 0.00000 0.00214 0.00214 -2.93430 D225 1.27234 0.00008 0.00000 0.00210 0.00210 1.27444 D226 1.02746 -0.00017 -0.00000 0.00192 0.00192 1.02938 D227 -3.08404 -0.00052 0.00000 0.00283 0.00283 -3.08121 D228 -1.00281 -0.00003 -0.00000 0.00240 0.00240 -1.00041 D229 -3.08850 -0.00030 -0.00000 0.00176 0.00176 -3.08675 D230 -0.91682 -0.00064 0.00000 0.00267 0.00267 -0.91415 D231 1.16441 -0.00016 -0.00000 0.00224 0.00224 1.16665 D232 -1.04626 -0.00013 -0.00000 0.00233 0.00233 -1.04393 D233 1.12542 -0.00047 0.00000 0.00324 0.00324 1.12866 D234 -3.07653 0.00001 -0.00000 0.00281 0.00281 -3.07373 D235 1.39398 0.00025 0.00001 0.00310 0.00311 1.39710 D236 -0.76146 0.00075 0.00001 0.00341 0.00343 -0.75803 D237 -2.84489 0.00002 0.00001 0.00300 0.00301 -2.84188 D238 -0.99288 0.00068 0.00000 0.00039 0.00039 -0.99250 D239 1.11123 -0.00021 -0.00000 0.00081 0.00081 1.11204 D240 -3.07929 0.00017 0.00000 0.00059 0.00059 -3.07870 D241 3.05591 -0.00088 0.00001 0.00069 0.00070 3.05662 D242 0.97892 0.00003 0.00001 0.00048 0.00049 0.97941 D243 -1.12296 -0.00004 0.00001 0.00055 0.00055 -1.12240 D244 0.88103 -0.00018 0.00000 -0.00123 -0.00123 0.87980 D245 -1.29356 0.00036 0.00000 -0.00157 -0.00157 -1.29513 D246 2.91426 0.00004 0.00000 -0.00144 -0.00144 2.91282 D247 3.07058 0.00068 0.00000 -0.00169 -0.00169 3.06889 D248 0.89598 0.00121 0.00000 -0.00203 -0.00203 0.89396 D249 -1.17938 0.00090 0.00000 -0.00190 -0.00190 -1.18128 D250 -1.17417 -0.00049 0.00000 -0.00101 -0.00101 -1.17518 D251 2.93442 0.00005 0.00000 -0.00135 -0.00135 2.93307 D252 0.85906 -0.00027 0.00000 -0.00122 -0.00122 0.85784 D253 1.60210 -0.00180 -0.00000 0.00843 0.00843 1.61053 D254 -0.58137 -0.00124 -0.00000 0.00827 0.00826 -0.57311 D255 -2.60639 -0.00135 -0.00000 0.00834 0.00834 -2.59805 D256 1.93270 -0.00054 -0.00004 -0.00388 -0.00391 1.92879 D257 -0.20490 -0.00051 -0.00004 -0.00417 -0.00421 -0.20911 D258 -2.28962 -0.00109 -0.00004 -0.00399 -0.00403 -2.29365 D259 -2.93197 0.00023 0.00001 0.00336 0.00336 -2.92861 D260 -0.83128 -0.00080 0.00001 0.00353 0.00354 -0.82774 D261 1.27442 0.00036 0.00001 0.00341 0.00341 1.27783 D262 1.03806 0.00024 0.00000 -0.00121 -0.00121 1.03685 D263 -3.07954 0.00035 0.00000 -0.00096 -0.00095 -3.08050 D264 -1.00326 0.00043 0.00000 -0.00104 -0.00104 -1.00430 Item Value Threshold Converged? Maximum Force 0.006225 0.002500 NO RMS Force 0.001007 0.001667 YES Maximum Displacement 0.028993 0.010000 NO RMS Displacement 0.005907 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081369 0.769901 -1.594922 2 6 0 0.739256 -0.540361 -1.489248 3 8 0 -0.885234 0.778473 -0.405283 4 6 0 0.793848 2.028848 -1.682643 5 8 0 1.989160 -0.529170 -2.205609 6 6 0 0.052055 -1.760268 -2.113559 7 6 0 -1.939167 1.688022 -0.320921 8 6 0 2.072019 1.843438 -2.502608 9 8 0 0.013092 3.079213 -2.264437 10 6 0 2.818254 0.590978 -2.057196 11 8 0 -1.260466 -2.007611 -1.632512 12 8 0 -2.957500 0.972495 0.378985 13 6 0 -1.556300 2.997379 0.434002 14 8 0 2.871743 3.021146 -2.419261 15 8 0 3.227065 0.831682 -0.714242 16 6 0 -1.476970 -3.213666 -0.961376 17 6 0 -4.207462 1.645901 0.560832 18 6 0 -2.725376 3.487741 1.284093 19 8 0 -0.409203 2.781242 1.249826 20 6 0 4.036980 -0.176725 -0.088872 21 8 0 -1.203324 -3.164781 0.429544 22 6 0 -2.946361 -3.603364 -1.185495 23 6 0 -4.047227 3.178265 0.595863 24 6 0 -5.257527 1.170387 -0.442308 25 8 0 -2.554388 4.878891 1.508736 26 6 0 3.788278 -0.069991 1.427133 27 6 0 5.521543 0.050979 -0.409523 28 6 0 -2.020394 -2.270583 1.213419 29 6 0 -3.820183 -2.569429 -0.481217 30 8 0 -3.228514 -3.675464 -2.566735 31 8 0 -5.074763 3.792499 1.378816 32 8 0 -5.738382 -0.101750 -0.017166 33 8 0 4.661143 -0.976258 2.128837 34 6 0 2.365102 -0.405137 1.848434 35 6 0 6.421612 -0.859692 0.444502 36 8 0 5.797384 -0.094707 -1.800147 37 6 0 -3.523078 -2.587917 1.019566 38 6 0 -1.624158 -2.468419 2.662431 39 8 0 -5.210280 -2.781478 -0.790781 40 6 0 6.032690 -0.786147 1.924526 41 8 0 2.001595 -1.672046 1.327547 42 8 0 7.794898 -0.571863 0.245006 43 8 0 -4.341213 -1.715152 1.771637 44 8 0 -0.330227 -1.888166 2.894412 45 8 0 6.504939 0.469171 2.397359 46 1 0 -0.734806 0.745654 -2.479915 47 1 0 0.938772 -0.731752 -0.433434 48 1 0 1.078925 2.294678 -0.658495 49 1 0 0.695844 -2.630253 -1.940473 50 1 0 -0.016029 -1.599631 -3.197418 51 1 0 -2.291195 1.959013 -1.330235 52 1 0 1.813420 1.726331 -3.559851 53 1 0 0.628520 3.826116 -2.364734 54 1 0 3.693610 0.391109 -2.678663 55 1 0 -1.340965 3.757210 -0.326658 56 1 0 3.358177 2.946636 -1.579240 57 1 0 -0.808071 -3.995367 -1.341545 58 1 0 -4.550249 1.349923 1.558480 59 1 0 -2.704622 2.934666 2.236787 60 1 0 -0.249248 3.627235 1.700387 61 1 0 3.713879 -1.166997 -0.428728 62 1 0 -3.098873 -4.586397 -0.705201 63 1 0 -4.041810 3.611732 -0.417052 64 1 0 -4.816512 1.123625 -1.446878 65 1 0 -6.095021 1.887469 -0.475596 66 1 0 -3.379344 5.178465 1.928046 67 1 0 4.002392 0.962054 1.740053 68 1 0 5.765376 1.093453 -0.178663 69 1 0 -1.834347 -1.231868 0.919472 70 1 0 -3.583553 -1.581283 -0.884166 71 1 0 -4.194362 -3.584133 -2.635874 72 1 0 -5.853896 3.932192 0.820900 73 1 0 -5.935795 -0.682077 -0.768963 74 1 0 2.331650 -0.401464 2.948656 75 1 0 1.696377 0.391554 1.492393 76 1 0 6.255565 -1.903584 0.137056 77 1 0 5.776385 -1.042771 -2.012268 78 1 0 -3.702367 -3.614067 1.389221 79 1 0 -1.610249 -3.543798 2.888218 80 1 0 -2.372006 -1.975878 3.294779 81 1 0 -5.530889 -3.505337 -0.224959 82 1 0 6.515250 -1.600768 2.480500 83 1 0 1.113532 -1.883925 1.685191 84 1 0 8.054212 0.077057 0.916792 85 1 0 -4.819374 -1.119896 1.157473 86 1 0 -0.020514 -2.194301 3.759972 87 1 0 6.315594 0.507615 3.348896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1023775 0.0469941 0.0409185 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.9708871371 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33457687 A.U. after 9 cycles Convg = 0.4291D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006238051 RMS 0.001017227 Step number 105 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.85D+00 RLast= 4.11D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00035 0.00113 0.00197 0.00206 0.00263 Eigenvalues --- 0.00308 0.00334 0.00403 0.00447 0.00477 Eigenvalues --- 0.00521 0.00529 0.00605 0.00645 0.00703 Eigenvalues --- 0.00769 0.00854 0.00932 0.00991 0.01025 Eigenvalues --- 0.01093 0.01166 0.01171 0.01265 0.01329 Eigenvalues --- 0.01363 0.01455 0.01504 0.01659 0.01752 Eigenvalues --- 0.02110 0.02404 0.02553 0.02713 0.02872 Eigenvalues --- 0.03008 0.03062 0.03132 0.03282 0.03390 Eigenvalues --- 0.03399 0.03856 0.04249 0.04319 0.04384 Eigenvalues --- 0.04492 0.04517 0.04529 0.04629 0.04653 Eigenvalues --- 0.04672 0.04772 0.04800 0.04845 0.04906 Eigenvalues --- 0.04940 0.04971 0.05058 0.05117 0.05198 Eigenvalues --- 0.05245 0.05286 0.05312 0.05451 0.05557 Eigenvalues --- 0.05620 0.05651 0.05766 0.05812 0.05872 Eigenvalues --- 0.05954 0.05977 0.06053 0.06116 0.06218 Eigenvalues --- 0.06292 0.06364 0.06428 0.06474 0.06541 Eigenvalues --- 0.06679 0.06723 0.06810 0.06914 0.06977 Eigenvalues --- 0.07058 0.07111 0.07163 0.07268 0.07282 Eigenvalues --- 0.07368 0.07560 0.07584 0.07684 0.08187 Eigenvalues --- 0.08281 0.08632 0.08970 0.09089 0.09305 Eigenvalues --- 0.09696 0.10171 0.10407 0.10646 0.10884 Eigenvalues --- 0.11150 0.11283 0.11387 0.11549 0.11702 Eigenvalues --- 0.11862 0.12514 0.13188 0.13417 0.13775 Eigenvalues --- 0.13853 0.14013 0.14504 0.14871 0.15331 Eigenvalues --- 0.15867 0.15977 0.15999 0.16032 0.16041 Eigenvalues --- 0.16090 0.16114 0.16172 0.16333 0.16417 Eigenvalues --- 0.16543 0.16615 0.16731 0.16998 0.17039 Eigenvalues --- 0.17331 0.17558 0.17748 0.17946 0.18556 Eigenvalues --- 0.18784 0.19017 0.19425 0.19637 0.19835 Eigenvalues --- 0.19985 0.20123 0.20277 0.20733 0.21031 Eigenvalues --- 0.21542 0.22041 0.22312 0.22463 0.23382 Eigenvalues --- 0.23684 0.24513 0.25333 0.25655 0.26029 Eigenvalues --- 0.26208 0.26303 0.26673 0.26925 0.27015 Eigenvalues --- 0.27121 0.27149 0.27292 0.27737 0.27794 Eigenvalues --- 0.27878 0.28170 0.28493 0.28742 0.29056 Eigenvalues --- 0.29445 0.31361 0.31886 0.33826 0.33936 Eigenvalues --- 0.34177 0.34199 0.34248 0.34262 0.34291 Eigenvalues --- 0.34306 0.34319 0.34330 0.34368 0.34397 Eigenvalues --- 0.34401 0.34426 0.34443 0.34477 0.34503 Eigenvalues --- 0.34542 0.34573 0.34605 0.34618 0.34649 Eigenvalues --- 0.34701 0.34721 0.34797 0.34848 0.34916 Eigenvalues --- 0.35196 0.35684 0.36658 0.37262 0.37512 Eigenvalues --- 0.37975 0.38049 0.38478 0.38718 0.38825 Eigenvalues --- 0.39087 0.39573 0.39983 0.40332 0.40919 Eigenvalues --- 0.40952 0.41205 0.41336 0.41662 0.41725 Eigenvalues --- 0.41980 0.42119 0.42295 0.42616 0.42846 Eigenvalues --- 0.43034 0.44629 0.45627 0.48939 0.49563 Eigenvalues --- 0.51037 0.51050 0.51102 0.51213 0.51271 Eigenvalues --- 0.51327 0.51385 0.51424 0.51464 0.51488 Eigenvalues --- 0.51760 0.51901 0.53227 0.55208 0.62768 Eigenvalues --- 0.77260 1.65162 3.95937 5.70406 246.25254 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.35628 -0.61940 0.96739 -0.66040 0.04434 DIIS coeff's: -0.08821 Cosine: 0.915 > 0.620 Length: 0.660 GDIIS step was calculated using 6 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.00309609 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92839 0.00114 0.00000 -0.00000 0.00000 2.92840 R2 2.71326 -0.00074 0.00019 0.00000 0.00019 2.71345 R3 2.90222 0.00036 0.00001 -0.00010 -0.00009 2.90213 R4 2.07937 0.00037 -0.00004 -0.00000 -0.00005 2.07932 R5 2.72249 -0.00027 -0.00002 -0.00004 -0.00007 2.72242 R6 2.89701 0.00080 -0.00002 -0.00003 -0.00006 2.89695 R7 2.06247 0.00031 -0.00007 -0.00001 -0.00007 2.06240 R8 2.63559 -0.00013 0.00009 0.00004 0.00013 2.63572 R9 2.89100 -0.00067 0.00004 0.00006 0.00010 2.89110 R10 2.70655 -0.00045 0.00013 -0.00006 0.00007 2.70663 R11 2.07079 0.00040 -0.00002 0.00002 0.00000 2.07079 R12 2.64842 0.00130 -0.00023 0.00001 -0.00022 2.64820 R13 2.68268 -0.00076 0.00006 0.00004 0.00010 2.68278 R14 2.07121 0.00014 -0.00002 -0.00002 -0.00004 2.07117 R15 2.07456 0.00008 0.00001 0.00001 0.00002 2.07459 R16 2.69831 0.00074 0.00006 -0.00001 0.00004 2.69835 R17 2.94634 0.00023 -0.00013 -0.00000 -0.00013 2.94621 R18 2.08391 -0.00032 0.00001 0.00001 0.00002 2.08393 R19 2.88077 -0.00172 -0.00003 -0.00001 -0.00003 2.88074 R20 2.69477 -0.00054 -0.00008 0.00004 -0.00003 2.69473 R21 2.06867 0.00021 -0.00000 -0.00002 -0.00002 2.06864 R22 1.83865 0.00019 -0.00002 0.00005 0.00002 1.83867 R23 2.69151 0.00068 0.00041 -0.00000 0.00040 2.69191 R24 2.06354 -0.00041 -0.00003 -0.00000 -0.00003 2.06351 R25 2.64012 0.00214 -0.00011 -0.00011 -0.00022 2.63990 R26 2.70498 0.00103 -0.00005 0.00005 0.00000 2.70499 R27 2.88445 0.00077 -0.00001 -0.00003 -0.00004 2.88441 R28 2.69120 -0.00024 0.00008 0.00001 0.00010 2.69129 R29 2.07209 0.00029 -0.00002 -0.00000 -0.00002 2.07207 R30 1.83975 -0.00008 0.00002 0.00000 0.00002 1.83977 R31 2.71486 0.00049 0.00003 -0.00000 0.00003 2.71489 R32 2.68044 -0.00194 0.00005 0.00003 0.00008 2.68051 R33 2.90379 0.00016 -0.00002 -0.00009 -0.00010 2.90369 R34 2.07269 -0.00022 0.00003 0.00000 0.00004 2.07272 R35 2.91229 -0.00050 0.00015 -0.00006 0.00009 2.91238 R36 2.88766 -0.00037 -0.00002 0.00011 0.00009 2.88775 R37 2.07044 0.00036 0.00001 -0.00000 0.00001 2.07045 R38 2.87631 0.00075 0.00001 -0.00011 -0.00010 2.87622 R39 2.68248 0.00011 -0.00004 0.00000 -0.00004 2.68244 R40 2.08209 -0.00025 0.00003 0.00002 0.00005 2.08213 R41 1.83634 -0.00012 0.00002 0.00000 0.00002 1.83636 R42 2.91013 0.00112 -0.00007 -0.00000 -0.00007 2.91006 R43 2.90219 0.00153 -0.00005 -0.00002 -0.00007 2.90212 R44 2.07055 0.00016 -0.00000 0.00001 0.00000 2.07056 R45 2.72649 -0.00131 0.00005 -0.00001 0.00004 2.72653 R46 2.88367 0.00078 -0.00006 -0.00002 -0.00008 2.88359 R47 2.66755 0.00007 0.00001 0.00000 0.00001 2.66756 R48 2.08752 -0.00014 0.00001 0.00000 0.00002 2.08754 R49 2.70312 -0.00010 -0.00012 -0.00003 -0.00015 2.70297 R50 2.08206 -0.00027 0.00004 0.00001 0.00005 2.08211 R51 2.69264 0.00015 -0.00008 0.00008 0.00001 2.69265 R52 2.07512 0.00011 -0.00000 -0.00001 -0.00002 2.07511 R53 2.08445 -0.00053 0.00006 -0.00001 0.00004 2.08450 R54 1.83811 -0.00003 -0.00000 0.00000 0.00000 1.83811 R55 2.72252 -0.00044 0.00015 -0.00006 0.00009 2.72261 R56 2.87539 -0.00005 0.00001 -0.00001 -0.00000 2.87539 R57 2.07774 0.00006 -0.00002 -0.00000 -0.00003 2.07771 R58 2.90846 0.00030 -0.00006 0.00004 -0.00002 2.90844 R59 2.69321 -0.00044 0.00003 0.00002 0.00006 2.69326 R60 2.06966 0.00015 0.00001 -0.00002 -0.00001 2.06965 R61 2.92532 0.00049 -0.00006 0.00000 -0.00005 2.92526 R62 2.86328 -0.00065 0.00001 -0.00001 0.00000 2.86328 R63 2.07005 -0.00038 0.00005 -0.00001 0.00005 2.07009 R64 2.89132 0.00079 0.00006 0.00003 0.00009 2.89141 R65 2.72092 0.00095 -0.00001 0.00019 0.00019 2.72111 R66 2.06560 -0.00027 0.00004 0.00000 0.00004 2.06564 R67 1.83798 0.00009 -0.00001 -0.00002 -0.00002 1.83795 R68 1.83004 -0.00008 0.00004 0.00001 0.00005 1.83009 R69 1.83308 0.00033 0.00011 0.00011 0.00021 1.83330 R70 2.64496 -0.00037 -0.00009 0.00005 -0.00004 2.64492 R71 2.67816 -0.00125 0.00011 0.00002 0.00012 2.67828 R72 2.08009 0.00024 -0.00001 -0.00001 -0.00002 2.08007 R73 2.07756 -0.00011 -0.00001 0.00002 0.00001 2.07757 R74 2.89513 0.00064 -0.00001 -0.00001 -0.00003 2.89511 R75 2.67819 -0.00327 0.00008 -0.00000 0.00008 2.67827 R76 2.08025 -0.00081 0.00007 0.00000 0.00008 2.08033 R77 1.83631 -0.00017 -0.00001 0.00001 0.00000 1.83631 R78 2.67025 -0.00140 -0.00001 -0.00001 -0.00002 2.67024 R79 2.08879 0.00039 -0.00011 0.00007 -0.00004 2.08874 R80 2.71540 -0.00138 0.00008 0.00008 0.00016 2.71556 R81 2.07665 0.00028 -0.00003 -0.00001 -0.00004 2.07661 R82 2.07159 0.00014 -0.00002 -0.00001 -0.00003 2.07156 R83 1.83888 -0.00087 0.00001 0.00001 0.00002 1.83891 R84 2.68741 0.00048 0.00003 -0.00006 -0.00002 2.68738 R85 2.07490 -0.00034 0.00003 0.00001 0.00004 2.07493 R86 1.85295 -0.00047 -0.00000 0.00001 0.00000 1.85296 R87 1.83180 0.00236 -0.00006 -0.00002 -0.00008 1.83172 R88 1.85170 0.00006 0.00003 0.00003 0.00005 1.85176 R89 1.83102 -0.00017 0.00002 -0.00000 0.00001 1.83103 R90 1.83484 -0.00031 0.00001 -0.00000 0.00001 1.83485 A1 1.81835 0.00298 -0.00017 -0.00008 -0.00025 1.81810 A2 1.97711 -0.00017 -0.00003 -0.00023 -0.00025 1.97685 A3 1.92910 -0.00019 0.00009 0.00012 0.00022 1.92932 A4 1.94067 -0.00225 0.00003 0.00000 0.00003 1.94069 A5 1.91139 0.00013 -0.00006 0.00004 -0.00003 1.91136 A6 1.88656 -0.00043 0.00013 0.00014 0.00028 1.88684 A7 2.00309 -0.00087 0.00028 -0.00002 0.00026 2.00336 A8 1.99070 0.00005 0.00029 0.00024 0.00053 1.99123 A9 1.88709 0.00057 -0.00023 -0.00011 -0.00034 1.88675 A10 1.76460 -0.00086 -0.00024 0.00010 -0.00014 1.76446 A11 1.90052 -0.00006 -0.00020 -0.00004 -0.00023 1.90029 A12 1.91384 0.00117 0.00009 -0.00018 -0.00009 1.91375 A13 2.06814 -0.00624 -0.00020 0.00008 -0.00012 2.06802 A14 1.99040 0.00008 0.00032 0.00006 0.00037 1.99077 A15 1.88990 -0.00041 -0.00007 0.00006 -0.00001 1.88989 A16 1.86892 0.00038 -0.00007 -0.00004 -0.00011 1.86881 A17 1.90351 -0.00051 -0.00003 -0.00012 -0.00015 1.90336 A18 1.88912 0.00048 -0.00018 -0.00005 -0.00023 1.88889 A19 1.92150 0.00000 0.00004 0.00009 0.00012 1.92162 A20 2.05646 0.00097 -0.00004 -0.00018 -0.00022 2.05625 A21 1.99885 0.00155 0.00032 -0.00025 0.00007 1.99892 A22 1.87970 0.00088 -0.00000 -0.00002 -0.00002 1.87969 A23 1.88960 -0.00213 -0.00029 0.00008 -0.00022 1.88938 A24 1.92971 -0.00128 -0.00001 -0.00001 -0.00002 1.92969 A25 1.87833 0.00075 -0.00001 0.00014 0.00013 1.87846 A26 1.88440 0.00012 -0.00002 0.00007 0.00004 1.88444 A27 1.81499 0.00217 0.00012 -0.00017 -0.00005 1.81495 A28 1.97294 -0.00113 0.00010 -0.00008 0.00002 1.97297 A29 1.92424 -0.00043 -0.00005 0.00004 -0.00001 1.92423 A30 1.93759 -0.00032 -0.00021 0.00013 -0.00008 1.93751 A31 1.92209 0.00007 -0.00001 0.00003 0.00002 1.92211 A32 1.89145 -0.00028 0.00005 0.00004 0.00009 1.89153 A33 1.93045 0.00038 -0.00000 0.00013 0.00013 1.93058 A34 1.91467 -0.00001 -0.00003 -0.00009 -0.00013 1.91454 A35 1.91053 -0.00053 -0.00001 -0.00006 -0.00007 1.91046 A36 1.96809 -0.00047 0.00004 0.00005 0.00009 1.96818 A37 1.88592 0.00020 -0.00000 0.00004 0.00003 1.88595 A38 1.85176 0.00041 0.00002 -0.00008 -0.00006 1.85169 A39 1.83386 -0.00036 0.00006 -0.00026 -0.00020 1.83366 A40 1.91360 -0.00078 0.00001 -0.00007 -0.00006 1.91354 A41 1.98748 0.00379 -0.00011 -0.00007 -0.00018 1.98729 A42 1.84177 -0.00032 0.00018 0.00000 0.00018 1.84195 A43 1.85163 -0.00323 -0.00003 0.00012 0.00009 1.85171 A44 1.95681 0.00041 0.00014 0.00003 0.00017 1.95698 A45 1.91502 0.00025 -0.00019 -0.00001 -0.00020 1.91482 A46 2.04482 -0.00440 -0.00046 0.00004 -0.00043 2.04439 A47 2.03677 -0.00053 -0.00032 0.00022 -0.00010 2.03667 A48 1.92983 0.00018 -0.00004 0.00006 0.00002 1.92985 A49 1.92593 -0.00037 -0.00010 -0.00000 -0.00010 1.92583 A50 1.86950 0.00014 0.00004 -0.00006 -0.00001 1.86948 A51 1.92478 0.00091 -0.00006 -0.00005 -0.00011 1.92467 A52 1.89035 -0.00076 0.00014 0.00003 0.00017 1.89052 A53 1.92239 -0.00013 0.00003 0.00002 0.00005 1.92244 A54 1.84152 -0.00050 -0.00003 -0.00004 -0.00007 1.84145 A55 2.04163 0.00569 -0.00029 -0.00003 -0.00032 2.04131 A56 1.99480 0.00059 -0.00005 -0.00008 -0.00013 1.99467 A57 1.87240 0.00029 0.00016 -0.00003 0.00013 1.87253 A58 1.93289 -0.00091 -0.00001 0.00015 0.00014 1.93303 A59 1.91372 0.00028 0.00028 -0.00010 0.00018 1.91391 A60 1.82017 -0.00045 -0.00016 0.00004 -0.00012 1.82005 A61 1.93037 0.00020 -0.00024 0.00001 -0.00023 1.93014 A62 1.96045 0.00043 0.00002 -0.00001 0.00001 1.96046 A63 1.95010 -0.00273 0.00009 0.00003 0.00013 1.95023 A64 1.83568 0.00102 -0.00001 0.00001 -0.00001 1.83567 A65 1.97772 0.00265 -0.00007 0.00003 -0.00003 1.97769 A66 1.85505 -0.00109 -0.00003 -0.00006 -0.00008 1.85497 A67 1.87413 -0.00036 -0.00001 -0.00002 -0.00003 1.87410 A68 1.92625 -0.00032 0.00010 -0.00002 0.00007 1.92632 A69 1.88674 -0.00003 -0.00002 0.00007 0.00005 1.88680 A70 1.88165 0.00026 -0.00007 -0.00001 -0.00008 1.88157 A71 1.95566 0.00005 0.00011 0.00008 0.00019 1.95584 A72 1.88102 0.00019 -0.00011 -0.00010 -0.00022 1.88080 A73 1.93140 -0.00016 -0.00001 -0.00001 -0.00002 1.93138 A74 1.84011 -0.00008 0.00002 -0.00002 0.00000 1.84012 A75 1.86380 -0.00165 0.00017 0.00001 0.00018 1.86398 A76 1.92837 0.00157 -0.00008 0.00001 -0.00007 1.92830 A77 1.91041 0.00009 0.00000 -0.00001 -0.00001 1.91040 A78 1.92984 -0.00065 -0.00012 0.00009 -0.00003 1.92981 A79 1.89691 0.00112 0.00002 -0.00006 -0.00004 1.89687 A80 1.93295 -0.00050 0.00002 -0.00004 -0.00002 1.93294 A81 2.03183 0.00011 0.00018 -0.00015 0.00003 2.03186 A82 1.88434 0.00022 0.00022 0.00005 0.00026 1.88460 A83 1.92496 -0.00020 -0.00015 -0.00011 -0.00026 1.92470 A84 1.86951 -0.00001 -0.00001 0.00005 0.00004 1.86955 A85 1.95169 0.00023 0.00002 -0.00001 0.00001 1.95170 A86 1.89993 -0.00003 -0.00015 -0.00003 -0.00018 1.89976 A87 1.93091 -0.00020 0.00008 0.00005 0.00013 1.93104 A88 1.87837 -0.00036 -0.00001 -0.00008 -0.00009 1.87828 A89 1.94413 -0.00036 0.00028 0.00006 0.00034 1.94447 A90 1.95067 0.00042 -0.00010 0.00006 -0.00004 1.95063 A91 1.86402 0.00061 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0.00066 0.00009 0.00042 0.00051 -3.04748 D198 1.17217 0.00065 -0.00001 0.00039 0.00038 1.17255 D199 -3.05445 -0.00131 0.00030 0.00041 0.00071 -3.05374 D200 1.03734 -0.00014 0.00015 0.00047 0.00062 1.03797 D201 -1.02567 -0.00015 0.00005 0.00043 0.00049 -1.02518 D202 1.21754 -0.00066 0.00023 0.00047 0.00070 1.21824 D203 -0.97386 0.00051 0.00009 0.00053 0.00062 -0.97324 D204 -3.03687 0.00050 -0.00001 0.00049 0.00048 -3.03639 D205 -1.29992 -0.00023 -0.00229 0.00192 -0.00037 -1.30029 D206 0.88964 -0.00001 -0.00226 0.00196 -0.00031 0.88934 D207 2.93662 -0.00033 -0.00236 0.00191 -0.00044 2.93617 D208 -0.93930 -0.00041 -0.00095 0.00009 -0.00086 -0.94016 D209 -3.13342 -0.00139 -0.00148 0.00012 -0.00135 -3.13477 D210 1.09178 -0.00064 -0.00108 -0.00003 -0.00111 1.09067 D211 -3.00118 0.00050 -0.00082 -0.00001 -0.00084 -3.00202 D212 1.08788 -0.00049 -0.00135 0.00002 -0.00133 1.08655 D213 -0.97011 0.00026 -0.00095 -0.00014 -0.00109 -0.97120 D214 1.18034 0.00021 -0.00096 0.00004 -0.00091 1.17943 D215 -1.01378 -0.00077 -0.00148 0.00008 -0.00140 -1.01519 D216 -3.07177 -0.00003 -0.00108 -0.00008 -0.00116 -3.07293 D217 1.26647 -0.00101 0.00134 0.00002 0.00137 1.26784 D218 -0.84920 -0.00025 0.00124 0.00008 0.00133 -0.84787 D219 -2.92364 -0.00041 0.00124 0.00000 0.00125 -2.92239 D220 -2.91368 -0.00065 0.00095 0.00013 0.00108 -2.91260 D221 1.25383 0.00011 0.00085 0.00020 0.00104 1.25488 D222 -0.82061 -0.00006 0.00085 0.00012 0.00096 -0.81964 D223 -0.81864 -0.00051 0.00130 0.00002 0.00132 -0.81732 D224 -2.93430 0.00025 0.00119 0.00008 0.00128 -2.93303 D225 1.27444 0.00009 0.00119 0.00001 0.00120 1.27564 D226 1.02938 -0.00016 0.00075 -0.00037 0.00038 1.02976 D227 -3.08121 -0.00057 0.00161 -0.00078 0.00083 -3.08038 D228 -1.00041 -0.00003 0.00105 -0.00034 0.00071 -0.99970 D229 -3.08675 -0.00028 0.00064 -0.00061 0.00003 -3.08672 D230 -0.91415 -0.00069 0.00150 -0.00102 0.00048 -0.91367 D231 1.16665 -0.00015 0.00094 -0.00058 0.00036 1.16701 D232 -1.04393 -0.00012 0.00093 -0.00056 0.00036 -1.04357 D233 1.12866 -0.00052 0.00179 -0.00098 0.00081 1.12948 D234 -3.07373 0.00001 0.00123 -0.00053 0.00069 -3.07303 D235 1.39710 0.00028 0.00231 -0.00066 0.00165 1.39875 D236 -0.75803 0.00076 0.00248 -0.00064 0.00184 -0.75619 D237 -2.84188 0.00003 0.00220 -0.00069 0.00151 -2.84036 D238 -0.99250 0.00069 0.00020 -0.00010 0.00010 -0.99239 D239 1.11204 -0.00020 0.00033 0.00004 0.00036 1.11240 D240 -3.07870 0.00017 0.00027 -0.00001 0.00026 -3.07844 D241 3.05662 -0.00091 0.00119 -0.00066 0.00053 3.05715 D242 0.97941 0.00002 0.00116 -0.00071 0.00045 0.97986 D243 -1.12240 -0.00005 0.00119 -0.00073 0.00046 -1.12195 D244 0.87980 -0.00019 -0.00044 -0.00018 -0.00062 0.87918 D245 -1.29513 0.00036 -0.00055 -0.00030 -0.00085 -1.29599 D246 2.91282 0.00004 -0.00049 -0.00029 -0.00078 2.91203 D247 3.06889 0.00069 -0.00059 -0.00030 -0.00089 3.06800 D248 0.89396 0.00124 -0.00070 -0.00043 -0.00112 0.89283 D249 -1.18128 0.00091 -0.00064 -0.00041 -0.00105 -1.18233 D250 -1.17518 -0.00050 -0.00033 -0.00023 -0.00056 -1.17574 D251 2.93307 0.00005 -0.00044 -0.00036 -0.00079 2.93228 D252 0.85784 -0.00028 -0.00038 -0.00034 -0.00072 0.85712 D253 1.61053 -0.00184 0.00334 0.00092 0.00427 1.61479 D254 -0.57311 -0.00127 0.00324 0.00093 0.00417 -0.56893 D255 -2.59805 -0.00138 0.00328 0.00093 0.00421 -2.59385 D256 1.92879 -0.00058 -0.00480 0.00358 -0.00122 1.92757 D257 -0.20911 -0.00052 -0.00525 0.00376 -0.00149 -0.21059 D258 -2.29365 -0.00114 -0.00501 0.00357 -0.00145 -2.29509 D259 -2.92861 0.00024 0.00172 0.00026 0.00198 -2.92663 D260 -0.82774 -0.00083 0.00181 0.00022 0.00203 -0.82571 D261 1.27783 0.00037 0.00178 0.00021 0.00199 1.27982 D262 1.03685 0.00023 -0.00024 0.00012 -0.00013 1.03672 D263 -3.08050 0.00036 -0.00018 0.00021 0.00003 -3.08047 D264 -1.00430 0.00044 -0.00022 0.00019 -0.00004 -1.00434 Item Value Threshold Converged? Maximum Force 0.006238 0.002500 NO RMS Force 0.001017 0.001667 YES Maximum Displacement 0.014647 0.010000 NO RMS Displacement 0.003096 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081782 0.768480 -1.595588 2 6 0 0.739382 -0.541396 -1.489285 3 8 0 -0.884934 0.777405 -0.405348 4 6 0 0.793216 2.027446 -1.684384 5 8 0 1.989210 -0.530476 -2.205713 6 6 0 0.052976 -1.762487 -2.112081 7 6 0 -1.938250 1.687715 -0.320338 8 6 0 2.071936 1.841873 -2.503557 9 8 0 0.012448 3.077048 -2.267634 10 6 0 2.818139 0.589669 -2.057434 11 8 0 -1.261027 -2.007712 -1.633843 12 8 0 -2.956105 0.973294 0.381436 13 6 0 -1.553711 2.997304 0.433183 14 8 0 2.871306 3.019792 -2.420129 15 8 0 3.226369 0.830735 -0.714143 16 6 0 -1.480637 -3.214031 -0.964435 17 6 0 -4.205469 1.647585 0.564122 18 6 0 -2.721677 3.489354 1.283786 19 8 0 -0.406267 2.780655 1.248472 20 6 0 4.036782 -0.177339 -0.088844 21 8 0 -1.206150 -3.167792 0.426451 22 6 0 -2.951064 -3.599549 -1.188616 23 6 0 -4.044368 3.179951 0.597251 24 6 0 -5.257258 1.171567 -0.437045 25 8 0 -2.549474 4.880556 1.507051 26 6 0 3.787542 -0.071632 1.427106 27 6 0 5.521243 0.051666 -0.408865 28 6 0 -2.020724 -2.272829 1.212088 29 6 0 -3.822233 -2.565243 -0.481691 30 8 0 -3.233789 -3.667789 -2.569941 31 8 0 -5.070201 3.795985 1.380878 32 8 0 -5.739873 -0.099090 -0.009462 33 8 0 4.660818 -0.977872 2.128431 34 6 0 2.364481 -0.407994 1.847812 35 6 0 6.421960 -0.858429 0.445069 36 8 0 5.797577 -0.093526 -1.799473 37 6 0 -3.524070 -2.587270 1.018881 38 6 0 -1.623688 -2.473035 2.660557 39 8 0 -5.213000 -2.774315 -0.790733 40 6 0 6.032308 -0.786599 1.924972 41 8 0 2.001936 -1.674883 1.326029 42 8 0 7.794885 -0.568331 0.246084 43 8 0 -4.340373 -1.715230 1.773761 44 8 0 -0.329124 -1.894030 2.892650 45 8 0 6.503650 0.468400 2.399515 46 1 0 -0.735792 0.743463 -2.480104 47 1 0 0.939279 -0.731577 -0.433365 48 1 0 1.077888 2.294314 -0.660393 49 1 0 0.695707 -2.632415 -1.934967 50 1 0 -0.012002 -1.604549 -3.196541 51 1 0 -2.291404 1.958134 -1.329422 52 1 0 1.813911 1.724488 -3.560896 53 1 0 0.627210 3.824793 -2.365835 54 1 0 3.693904 0.389664 -2.678249 55 1 0 -1.338136 3.756259 -0.328267 56 1 0 3.357385 2.945528 -1.579866 57 1 0 -0.814097 -3.997153 -1.345877 58 1 0 -4.547097 1.352977 1.562577 59 1 0 -2.700464 2.937110 2.236980 60 1 0 -0.246927 3.625988 1.700512 61 1 0 3.714586 -1.167707 -0.429289 62 1 0 -3.105825 -4.583254 -0.710402 63 1 0 -4.039897 3.612254 -0.416193 64 1 0 -4.817460 1.122612 -1.442034 65 1 0 -6.093850 1.889714 -0.470844 66 1 0 -3.374055 5.181339 1.926236 67 1 0 4.000930 0.960326 1.740759 68 1 0 5.764205 1.094246 -0.177595 69 1 0 -1.832836 -1.234117 0.919208 70 1 0 -3.583939 -1.576828 -0.883055 71 1 0 -4.199738 -3.577178 -2.638423 72 1 0 -5.852275 3.929913 0.825623 73 1 0 -5.933821 -0.682209 -0.760147 74 1 0 2.330631 -0.405064 2.948014 75 1 0 1.695363 0.388482 1.492013 76 1 0 6.257246 -1.902380 0.136958 77 1 0 5.777732 -1.041596 -2.011684 78 1 0 -3.704494 -3.613949 1.386441 79 1 0 -1.610431 -3.548725 2.884801 80 1 0 -2.370682 -1.980788 3.294114 81 1 0 -5.534904 -3.497647 -0.224952 82 1 0 6.515103 -1.601562 2.480277 83 1 0 1.113703 -1.887324 1.682926 84 1 0 8.054265 0.077616 0.920642 85 1 0 -4.817527 -1.116830 1.161829 86 1 0 -0.018436 -2.203170 3.756799 87 1 0 6.313765 0.505561 3.351000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1023733 0.0469950 0.0409225 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.0363467042 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2519.33457860 A.U. after 7 cycles Convg = 0.8057D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006352897 RMS 0.001028128 Step number 106 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.67D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00029 0.00107 0.00193 0.00208 0.00262 Eigenvalues --- 0.00313 0.00332 0.00403 0.00447 0.00466 Eigenvalues --- 0.00524 0.00544 0.00603 0.00661 0.00706 Eigenvalues --- 0.00770 0.00843 0.00916 0.00993 0.01021 Eigenvalues --- 0.01101 0.01163 0.01173 0.01270 0.01329 Eigenvalues --- 0.01378 0.01454 0.01505 0.01678 0.01743 Eigenvalues --- 0.02117 0.02406 0.02549 0.02723 0.02872 Eigenvalues --- 0.03008 0.03063 0.03128 0.03277 0.03388 Eigenvalues --- 0.03408 0.03847 0.04249 0.04322 0.04383 Eigenvalues --- 0.04492 0.04518 0.04529 0.04629 0.04653 Eigenvalues --- 0.04672 0.04772 0.04795 0.04844 0.04906 Eigenvalues --- 0.04942 0.04968 0.05061 0.05115 0.05197 Eigenvalues --- 0.05243 0.05286 0.05313 0.05454 0.05551 Eigenvalues --- 0.05617 0.05649 0.05766 0.05811 0.05872 Eigenvalues --- 0.05951 0.05976 0.06052 0.06114 0.06220 Eigenvalues --- 0.06292 0.06364 0.06427 0.06475 0.06542 Eigenvalues --- 0.06679 0.06724 0.06812 0.06914 0.06978 Eigenvalues --- 0.07059 0.07118 0.07162 0.07262 0.07282 Eigenvalues --- 0.07368 0.07549 0.07577 0.07691 0.08191 Eigenvalues --- 0.08259 0.08633 0.08971 0.09091 0.09333 Eigenvalues --- 0.09689 0.10172 0.10401 0.10658 0.10891 Eigenvalues --- 0.11145 0.11283 0.11393 0.11530 0.11700 Eigenvalues --- 0.11856 0.12510 0.13182 0.13396 0.13775 Eigenvalues --- 0.13857 0.14013 0.14496 0.14858 0.15323 Eigenvalues --- 0.15870 0.15978 0.16006 0.16032 0.16040 Eigenvalues --- 0.16090 0.16115 0.16174 0.16334 0.16419 Eigenvalues --- 0.16557 0.16615 0.16723 0.16997 0.17054 Eigenvalues --- 0.17327 0.17563 0.17758 0.17952 0.18560 Eigenvalues --- 0.18782 0.19024 0.19424 0.19625 0.19864 Eigenvalues --- 0.19988 0.20122 0.20318 0.20742 0.21045 Eigenvalues --- 0.21529 0.22020 0.22311 0.22430 0.23428 Eigenvalues --- 0.23741 0.24532 0.25299 0.25654 0.26031 Eigenvalues --- 0.26208 0.26301 0.26679 0.26940 0.27041 Eigenvalues --- 0.27136 0.27160 0.27290 0.27736 0.27797 Eigenvalues --- 0.27896 0.28164 0.28461 0.28773 0.29065 Eigenvalues --- 0.29469 0.31342 0.31931 0.33823 0.33924 Eigenvalues --- 0.34172 0.34197 0.34246 0.34260 0.34291 Eigenvalues --- 0.34304 0.34317 0.34327 0.34368 0.34398 Eigenvalues --- 0.34401 0.34428 0.34443 0.34477 0.34487 Eigenvalues --- 0.34545 0.34576 0.34606 0.34619 0.34650 Eigenvalues --- 0.34698 0.34722 0.34798 0.34851 0.34915 Eigenvalues --- 0.35179 0.35673 0.36674 0.37201 0.37561 Eigenvalues --- 0.37966 0.38048 0.38466 0.38739 0.38888 Eigenvalues --- 0.39151 0.39638 0.40025 0.40329 0.40900 Eigenvalues --- 0.41027 0.41204 0.41331 0.41703 0.41777 Eigenvalues --- 0.42003 0.42135 0.42350 0.42592 0.42863 Eigenvalues --- 0.43028 0.44620 0.45479 0.48947 0.49540 Eigenvalues --- 0.51038 0.51048 0.51100 0.51209 0.51268 Eigenvalues --- 0.51318 0.51386 0.51424 0.51456 0.51486 Eigenvalues --- 0.51754 0.51874 0.53242 0.55225 0.62646 Eigenvalues --- 0.76743 1.67021 3.89745 5.73614 176.32780 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.92493 -0.89302 -0.24674 0.21483 Cosine: 0.990 > 0.710 Length: 1.045 GDIIS step was calculated using 4 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.00425380 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92840 0.00115 0.00001 0.00002 0.00003 2.92843 R2 2.71345 -0.00076 0.00017 0.00006 0.00023 2.71369 R3 2.90213 0.00040 -0.00010 -0.00000 -0.00010 2.90203 R4 2.07932 0.00038 -0.00005 -0.00003 -0.00007 2.07925 R5 2.72242 -0.00025 -0.00006 -0.00000 -0.00006 2.72236 R6 2.89695 0.00081 -0.00006 -0.00001 -0.00008 2.89688 R7 2.06240 0.00031 -0.00007 -0.00000 -0.00007 2.06232 R8 2.63572 -0.00014 0.00013 0.00003 0.00016 2.63588 R9 2.89110 -0.00067 0.00008 -0.00002 0.00006 2.89116 R10 2.70663 -0.00045 0.00004 -0.00007 -0.00003 2.70660 R11 2.07079 0.00040 0.00001 0.00001 0.00002 2.07081 R12 2.64820 0.00137 -0.00018 0.00001 -0.00017 2.64803 R13 2.68278 -0.00075 0.00011 0.00008 0.00019 2.68297 R14 2.07117 0.00014 -0.00005 -0.00002 -0.00006 2.07110 R15 2.07459 0.00008 0.00002 0.00002 0.00004 2.07463 R16 2.69835 0.00075 0.00002 0.00000 0.00002 2.69837 R17 2.94621 0.00025 -0.00011 0.00002 -0.00009 2.94612 R18 2.08393 -0.00033 0.00002 -0.00001 0.00000 2.08393 R19 2.88074 -0.00173 -0.00004 -0.00001 -0.00005 2.88068 R20 2.69473 -0.00053 0.00000 0.00003 0.00003 2.69477 R21 2.06864 0.00021 -0.00003 0.00001 -0.00002 2.06862 R22 1.83867 0.00018 0.00005 0.00002 0.00007 1.83874 R23 2.69191 0.00061 0.00031 0.00001 0.00032 2.69223 R24 2.06351 -0.00040 -0.00002 0.00000 -0.00001 2.06349 R25 2.63990 0.00219 -0.00022 -0.00004 -0.00025 2.63965 R26 2.70499 0.00106 0.00003 0.00007 0.00009 2.70508 R27 2.88441 0.00078 -0.00004 0.00003 -0.00002 2.88439 R28 2.69129 -0.00025 0.00009 -0.00003 0.00007 2.69136 R29 2.07207 0.00030 -0.00002 0.00004 0.00002 2.07208 R30 1.83977 -0.00009 0.00002 0.00001 0.00003 1.83980 R31 2.71489 0.00049 0.00003 -0.00001 0.00001 2.71490 R32 2.68051 -0.00195 0.00008 0.00008 0.00016 2.68067 R33 2.90369 0.00018 -0.00009 -0.00002 -0.00011 2.90358 R34 2.07272 -0.00023 0.00003 -0.00001 0.00002 2.07274 R35 2.91238 -0.00051 0.00006 0.00000 0.00006 2.91245 R36 2.88775 -0.00036 0.00010 -0.00006 0.00004 2.88779 R37 2.07045 0.00037 0.00000 0.00001 0.00001 2.07046 R38 2.87622 0.00077 -0.00010 0.00007 -0.00003 2.87618 R39 2.68244 0.00011 -0.00003 -0.00006 -0.00009 2.68236 R40 2.08213 -0.00026 0.00004 0.00001 0.00005 2.08219 R41 1.83636 -0.00012 0.00002 0.00001 0.00003 1.83639 R42 2.91006 0.00114 -0.00007 0.00006 -0.00001 2.91005 R43 2.90212 0.00156 -0.00007 -0.00007 -0.00014 2.90198 R44 2.07056 0.00016 0.00000 0.00000 0.00000 2.07056 R45 2.72653 -0.00133 0.00004 0.00002 0.00005 2.72658 R46 2.88359 0.00080 -0.00007 -0.00004 -0.00011 2.88348 R47 2.66756 0.00007 0.00000 0.00004 0.00004 2.66760 R48 2.08754 -0.00015 0.00001 -0.00001 0.00000 2.08754 R49 2.70297 -0.00009 -0.00012 0.00002 -0.00010 2.70287 R50 2.08211 -0.00027 0.00004 0.00000 0.00005 2.08216 R51 2.69265 0.00016 0.00003 -0.00012 -0.00010 2.69256 R52 2.07511 0.00011 -0.00003 0.00003 0.00000 2.07511 R53 2.08450 -0.00054 0.00004 0.00003 0.00007 2.08457 R54 1.83811 -0.00003 0.00000 -0.00000 -0.00000 1.83811 R55 2.72261 -0.00046 0.00007 -0.00001 0.00006 2.72267 R56 2.87539 -0.00007 -0.00001 0.00003 0.00002 2.87540 R57 2.07771 0.00006 -0.00002 -0.00000 -0.00002 2.07769 R58 2.90844 0.00031 -0.00002 0.00000 -0.00002 2.90842 R59 2.69326 -0.00045 0.00005 0.00008 0.00013 2.69339 R60 2.06965 0.00014 -0.00001 -0.00000 -0.00002 2.06963 R61 2.92526 0.00048 -0.00006 -0.00002 -0.00007 2.92519 R62 2.86328 -0.00065 0.00000 0.00000 0.00001 2.86329 R63 2.07009 -0.00039 0.00004 0.00001 0.00005 2.07015 R64 2.89141 0.00079 0.00008 -0.00004 0.00004 2.89145 R65 2.72111 0.00096 0.00020 -0.00000 0.00020 2.72131 R66 2.06564 -0.00028 0.00003 -0.00001 0.00002 2.06566 R67 1.83795 0.00009 -0.00003 -0.00000 -0.00003 1.83793 R68 1.83009 -0.00008 0.00004 0.00001 0.00005 1.83015 R69 1.83330 0.00032 0.00018 0.00000 0.00018 1.83348 R70 2.64492 -0.00038 -0.00003 0.00005 0.00002 2.64494 R71 2.67828 -0.00129 0.00011 0.00004 0.00015 2.67844 R72 2.08007 0.00024 -0.00003 -0.00003 -0.00006 2.08001 R73 2.07757 -0.00012 0.00001 -0.00000 0.00001 2.07758 R74 2.89511 0.00064 -0.00003 0.00003 -0.00000 2.89511 R75 2.67827 -0.00329 0.00008 0.00001 0.00009 2.67836 R76 2.08033 -0.00082 0.00008 -0.00004 0.00004 2.08036 R77 1.83631 -0.00017 0.00000 -0.00001 -0.00000 1.83630 R78 2.67024 -0.00143 -0.00003 0.00003 -0.00000 2.67023 R79 2.08874 0.00039 -0.00001 -0.00000 -0.00002 2.08873 R80 2.71556 -0.00142 0.00015 -0.00001 0.00014 2.71570 R81 2.07661 0.00028 -0.00004 0.00001 -0.00003 2.07658 R82 2.07156 0.00014 -0.00003 -0.00000 -0.00003 2.07153 R83 1.83891 -0.00089 0.00003 -0.00001 0.00002 1.83893 R84 2.68738 0.00048 -0.00003 -0.00007 -0.00010 2.68729 R85 2.07493 -0.00035 0.00004 -0.00000 0.00003 2.07497 R86 1.85296 -0.00048 0.00000 -0.00002 -0.00001 1.85294 R87 1.83172 0.00239 -0.00008 0.00000 -0.00008 1.83164 R88 1.85176 0.00006 0.00007 -0.00005 0.00001 1.85177 R89 1.83103 -0.00018 0.00001 -0.00001 -0.00000 1.83103 R90 1.83485 -0.00031 0.00001 -0.00001 0.00000 1.83485 A1 1.81810 0.00302 -0.00022 -0.00004 -0.00027 1.81783 A2 1.97685 -0.00016 -0.00026 0.00004 -0.00022 1.97663 A3 1.92932 -0.00019 0.00021 0.00006 0.00026 1.92958 A4 1.94069 -0.00226 0.00003 -0.00003 0.00000 1.94070 A5 1.91136 0.00011 -0.00003 -0.00002 -0.00004 1.91132 A6 1.88684 -0.00045 0.00026 -0.00001 0.00025 1.88709 A7 2.00336 -0.00089 0.00030 0.00009 0.00038 2.00374 A8 1.99123 0.00000 0.00047 -0.00001 0.00047 1.99170 A9 1.88675 0.00060 -0.00032 -0.00006 -0.00038 1.88637 A10 1.76446 -0.00083 -0.00013 0.00000 -0.00012 1.76434 A11 1.90029 -0.00006 -0.00023 0.00005 -0.00019 1.90010 A12 1.91375 0.00119 -0.00010 -0.00007 -0.00017 1.91358 A13 2.06802 -0.00635 -0.00012 -0.00010 -0.00022 2.06780 A14 1.99077 0.00006 0.00034 0.00007 0.00041 1.99118 A15 1.88989 -0.00043 0.00001 0.00002 0.00003 1.88992 A16 1.86881 0.00040 -0.00010 -0.00000 -0.00010 1.86871 A17 1.90336 -0.00050 -0.00019 0.00000 -0.00018 1.90318 A18 1.88889 0.00049 -0.00022 -0.00013 -0.00035 1.88854 A19 1.92162 -0.00001 0.00016 0.00005 0.00021 1.92183 A20 2.05625 0.00100 -0.00017 0.00010 -0.00007 2.05618 A21 1.99892 0.00152 0.00003 -0.00007 -0.00004 1.99887 A22 1.87969 0.00091 -0.00000 0.00002 0.00002 1.87971 A23 1.88938 -0.00215 -0.00020 -0.00003 -0.00023 1.88915 A24 1.92969 -0.00127 -0.00002 0.00005 0.00002 1.92971 A25 1.87846 0.00076 0.00013 0.00004 0.00017 1.87863 A26 1.88444 0.00012 0.00007 -0.00000 0.00006 1.88450 A27 1.81495 0.00220 -0.00005 0.00015 0.00010 1.81505 A28 1.97297 -0.00115 -0.00001 -0.00004 -0.00005 1.97291 A29 1.92423 -0.00044 -0.00001 -0.00005 -0.00006 1.92417 A30 1.93751 -0.00032 -0.00004 -0.00004 -0.00009 1.93742 A31 1.92211 0.00006 0.00003 -0.00002 0.00001 1.92212 A32 1.89153 -0.00028 0.00008 0.00001 0.00009 1.89162 A33 1.93058 0.00041 0.00014 -0.00009 0.00005 1.93063 A34 1.91454 0.00001 -0.00017 -0.00011 -0.00028 1.91426 A35 1.91046 -0.00055 -0.00006 0.00011 0.00005 1.91051 A36 1.96818 -0.00050 0.00011 0.00001 0.00012 1.96830 A37 1.88595 0.00020 0.00004 0.00001 0.00005 1.88600 A38 1.85169 0.00042 -0.00006 0.00008 0.00001 1.85171 A39 1.83366 -0.00032 -0.00032 -0.00012 -0.00044 1.83322 A40 1.91354 -0.00081 -0.00008 -0.00003 -0.00011 1.91343 A41 1.98729 0.00386 -0.00017 0.00004 -0.00012 1.98717 A42 1.84195 -0.00031 0.00014 0.00004 0.00018 1.84213 A43 1.85171 -0.00325 0.00013 -0.00008 0.00005 1.85177 A44 1.95698 0.00041 0.00014 0.00001 0.00015 1.95713 A45 1.91482 0.00024 -0.00017 0.00002 -0.00015 1.91467 A46 2.04439 -0.00437 -0.00040 -0.00031 -0.00071 2.04367 A47 2.03667 -0.00055 -0.00006 -0.00012 -0.00018 2.03650 A48 1.92985 0.00018 0.00003 -0.00004 -0.00001 1.92984 A49 1.92583 -0.00037 -0.00008 0.00007 -0.00001 1.92582 A50 1.86948 0.00015 -0.00002 0.00002 -0.00000 1.86948 A51 1.92467 0.00092 -0.00011 -0.00002 -0.00013 1.92454 A52 1.89052 -0.00077 0.00015 0.00002 0.00016 1.89068 A53 1.92244 -0.00013 0.00005 -0.00005 -0.00001 1.92243 A54 1.84145 -0.00048 -0.00004 0.00005 0.00001 1.84147 A55 2.04131 0.00575 -0.00032 0.00010 -0.00022 2.04110 A56 1.99467 0.00064 -0.00007 -0.00011 -0.00018 1.99450 A57 1.87253 0.00025 0.00006 0.00016 0.00022 1.87275 A58 1.93303 -0.00092 0.00014 0.00008 0.00021 1.93324 A59 1.91391 0.00027 0.00018 -0.00001 0.00017 1.91408 A60 1.82005 -0.00046 -0.00013 -0.00008 -0.00021 1.81984 A61 1.93014 0.00022 -0.00019 -0.00005 -0.00024 1.92990 A62 1.96046 0.00044 0.00001 0.00000 0.00001 1.96048 A63 1.95023 -0.00274 0.00013 -0.00001 0.00011 1.95034 A64 1.83567 0.00103 -0.00001 -0.00007 -0.00008 1.83559 A65 1.97769 0.00266 -0.00002 0.00006 0.00003 1.97772 A66 1.85497 -0.00110 -0.00009 0.00004 -0.00005 1.85492 A67 1.87410 -0.00036 -0.00004 -0.00002 -0.00006 1.87404 A68 1.92632 -0.00032 0.00005 0.00002 0.00007 1.92639 A69 1.88680 -0.00003 0.00005 0.00000 0.00005 1.88685 A70 1.88157 0.00027 -0.00007 -0.00004 -0.00012 1.88146 A71 1.95584 0.00005 0.00016 0.00003 0.00019 1.95604 A72 1.88080 0.00020 -0.00018 0.00003 -0.00015 1.88065 A73 1.93138 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0.00605 0.00075 0.00680 2.76135 D180 0.68746 0.00000 0.00606 0.00077 0.00683 0.69429 D181 -2.51709 0.00149 0.00699 -0.00272 0.00427 -2.51282 D182 -0.40503 0.00058 0.00732 -0.00285 0.00448 -0.40055 D183 1.67644 0.00153 0.00683 -0.00275 0.00408 1.68052 D184 1.02407 -0.00072 0.00038 -0.00036 0.00003 1.02410 D185 -3.08912 0.00140 0.00031 -0.00044 -0.00013 -3.08925 D186 -1.04845 0.00001 0.00036 -0.00041 -0.00005 -1.04849 D187 0.92267 0.00081 -0.00011 -0.00014 -0.00025 0.92242 D188 3.03752 0.00046 -0.00012 -0.00013 -0.00025 3.03728 D189 -1.21553 0.00007 -0.00005 -0.00007 -0.00012 -1.21565 D190 -1.20018 0.00002 0.00008 -0.00025 -0.00018 -1.20036 D191 0.91466 -0.00033 0.00007 -0.00024 -0.00017 0.91449 D192 2.94480 -0.00072 0.00013 -0.00018 -0.00005 2.94475 D193 3.02586 0.00085 0.00001 -0.00025 -0.00024 3.02562 D194 -1.14248 0.00049 0.00000 -0.00024 -0.00023 -1.14271 D195 0.88766 0.00011 0.00007 -0.00018 -0.00011 0.88755 D196 -0.85600 -0.00052 0.00062 -0.00016 0.00046 -0.85554 D197 -3.04748 0.00067 0.00054 -0.00017 0.00038 -3.04710 D198 1.17255 0.00066 0.00039 -0.00009 0.00030 1.17285 D199 -3.05374 -0.00132 0.00071 -0.00018 0.00052 -3.05322 D200 1.03797 -0.00014 0.00063 -0.00019 0.00044 1.03840 D201 -1.02518 -0.00015 0.00048 -0.00012 0.00036 -1.02482 D202 1.21824 -0.00067 0.00071 -0.00009 0.00063 1.21886 D203 -0.97324 0.00052 0.00064 -0.00010 0.00054 -0.97270 D204 -3.03639 0.00051 0.00049 -0.00003 0.00046 -3.03593 D205 -1.30029 -0.00023 0.00005 -0.00009 -0.00004 -1.30032 D206 0.88934 -0.00000 0.00014 -0.00006 0.00008 0.88942 D207 2.93617 -0.00033 0.00000 -0.00015 -0.00015 2.93602 D208 -0.94016 -0.00041 -0.00072 0.00008 -0.00064 -0.94080 D209 -3.13477 -0.00140 -0.00108 0.00007 -0.00101 -3.13578 D210 1.09067 -0.00065 -0.00099 0.00015 -0.00083 1.08983 D211 -3.00202 0.00050 -0.00072 0.00014 -0.00059 -3.00261 D212 1.08655 -0.00049 -0.00108 0.00013 -0.00095 1.08560 D213 -0.97120 0.00026 -0.00099 0.00021 -0.00078 -0.97197 D214 1.17943 0.00021 -0.00077 0.00013 -0.00064 1.17879 D215 -1.01519 -0.00078 -0.00113 0.00012 -0.00100 -1.01619 D216 -3.07293 -0.00003 -0.00104 0.00021 -0.00083 -3.07376 D217 1.26784 -0.00102 0.00135 0.00056 0.00191 1.26975 D218 -0.84787 -0.00025 0.00131 0.00052 0.00183 -0.84604 D219 -2.92239 -0.00041 0.00123 0.00052 0.00175 -2.92064 D220 -2.91260 -0.00065 0.00113 0.00049 0.00162 -2.91098 D221 1.25488 0.00011 0.00109 0.00046 0.00154 1.25642 D222 -0.81964 -0.00005 0.00100 0.00046 0.00146 -0.81818 D223 -0.81732 -0.00052 0.00128 0.00050 0.00178 -0.81554 D224 -2.93303 0.00024 0.00123 0.00047 0.00170 -2.93132 D225 1.27564 0.00008 0.00115 0.00047 0.00162 1.27726 D226 1.02976 -0.00016 0.00045 -0.00029 0.00016 1.02992 D227 -3.08038 -0.00057 0.00068 -0.00021 0.00048 -3.07991 D228 -0.99970 -0.00003 0.00074 -0.00034 0.00040 -0.99931 D229 -3.08672 -0.00027 0.00013 -0.00040 -0.00027 -3.08699 D230 -0.91367 -0.00068 0.00036 -0.00031 0.00004 -0.91363 D231 1.16701 -0.00014 0.00042 -0.00045 -0.00003 1.16697 D232 -1.04357 -0.00012 0.00044 -0.00041 0.00003 -1.04354 D233 1.12948 -0.00053 0.00067 -0.00033 0.00034 1.12982 D234 -3.07303 0.00001 0.00073 -0.00047 0.00027 -3.07277 D235 1.39875 0.00029 0.00106 0.00069 0.00175 1.40050 D236 -0.75619 0.00077 0.00125 0.00076 0.00200 -0.75419 D237 -2.84036 0.00004 0.00097 0.00075 0.00172 -2.83864 D238 -0.99239 0.00070 0.00010 -0.00004 0.00006 -0.99233 D239 1.11240 -0.00021 0.00037 -0.00010 0.00027 1.11267 D240 -3.07844 0.00017 0.00025 -0.00005 0.00020 -3.07825 D241 3.05715 -0.00093 0.00015 -0.00170 -0.00155 3.05560 D242 0.97986 0.00001 0.00005 -0.00182 -0.00177 0.97809 D243 -1.12195 -0.00006 0.00006 -0.00175 -0.00168 -1.12363 D244 0.87918 -0.00019 -0.00066 0.00031 -0.00036 0.87882 D245 -1.29599 0.00037 -0.00090 0.00041 -0.00049 -1.29648 D246 2.91203 0.00004 -0.00082 0.00032 -0.00050 2.91153 D247 3.06800 0.00069 -0.00094 0.00039 -0.00055 3.06745 D248 0.89283 0.00125 -0.00117 0.00049 -0.00068 0.89215 D249 -1.18233 0.00093 -0.00110 0.00040 -0.00069 -1.18303 D250 -1.17574 -0.00051 -0.00060 0.00027 -0.00033 -1.17607 D251 2.93228 0.00005 -0.00083 0.00037 -0.00046 2.93181 D252 0.85712 -0.00028 -0.00076 0.00028 -0.00048 0.85664 D253 1.61479 -0.00186 0.00434 -0.00118 0.00315 1.61795 D254 -0.56893 -0.00128 0.00426 -0.00118 0.00309 -0.56585 D255 -2.59385 -0.00139 0.00429 -0.00117 0.00312 -2.59073 D256 1.92757 -0.00058 0.00042 0.00002 0.00044 1.92801 D257 -0.21059 -0.00052 0.00031 -0.00013 0.00018 -0.21041 D258 -2.29509 -0.00114 0.00028 -0.00003 0.00024 -2.29485 D259 -2.92663 0.00024 0.00168 -0.00242 -0.00074 -2.92737 D260 -0.82571 -0.00083 0.00173 -0.00237 -0.00063 -0.82634 D261 1.27982 0.00037 0.00168 -0.00239 -0.00071 1.27911 D262 1.03672 0.00023 -0.00031 0.00013 -0.00018 1.03654 D263 -3.08047 0.00036 -0.00014 0.00006 -0.00008 -3.08055 D264 -1.00434 0.00044 -0.00020 0.00012 -0.00008 -1.00442 Item Value Threshold Converged? Maximum Force 0.006353 0.002500 NO RMS Force 0.001028 0.001667 YES Maximum Displacement 0.015891 0.010000 NO RMS Displacement 0.004255 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082154 0.765266 -1.596581 2 6 0 0.739236 -0.544390 -1.489061 3 8 0 -0.883940 0.775707 -0.405284 4 6 0 0.792893 2.023953 -1.687909 5 8 0 1.989040 -0.534519 -2.205479 6 6 0 0.053232 -1.766718 -2.109771 7 6 0 -1.936100 1.687432 -0.319738 8 6 0 2.071811 1.837226 -2.506570 9 8 0 0.012221 3.072446 -2.273244 10 6 0 2.817968 0.585695 -2.058584 11 8 0 -1.262728 -2.008484 -1.634863 12 8 0 -2.953833 0.975168 0.384428 13 6 0 -1.548807 2.997335 0.431722 14 8 0 2.870903 3.015445 -2.424394 15 8 0 3.225838 0.828514 -0.715319 16 6 0 -1.486563 -3.214917 -0.967343 17 6 0 -4.202159 1.651341 0.567647 18 6 0 -2.715090 3.492118 1.283033 19 8 0 -0.400867 2.779926 1.246171 20 6 0 4.036585 -0.178639 -0.088953 21 8 0 -1.210841 -3.171794 0.423484 22 6 0 -2.958442 -3.594777 -1.191242 23 6 0 -4.039050 3.183575 0.598600 24 6 0 -5.255886 1.175335 -0.431517 25 8 0 -2.540612 4.883270 1.504549 26 6 0 3.786132 -0.072601 1.426769 27 6 0 5.521016 0.051343 -0.408064 28 6 0 -2.021898 -2.275488 1.211277 29 6 0 -3.825851 -2.559460 -0.481309 30 8 0 -3.242156 -3.658702 -2.572593 31 8 0 -5.062642 3.802224 1.383001 32 8 0 -5.741193 -0.093217 -0.000914 33 8 0 4.659789 -0.977751 2.129090 34 6 0 2.363047 -0.410301 1.846353 35 6 0 6.422117 -0.857222 0.447077 36 8 0 5.798321 -0.094760 -1.798453 37 6 0 -3.526252 -2.585414 1.018938 38 6 0 -1.624198 -2.479001 2.659107 39 8 0 -5.217572 -2.764471 -0.789264 40 6 0 6.031276 -0.785294 1.926660 41 8 0 2.002195 -1.677678 1.324365 42 8 0 7.794791 -0.565266 0.248728 43 8 0 -4.339543 -1.713103 1.776746 44 8 0 -0.328701 -1.902118 2.891735 45 8 0 6.501183 0.470105 2.401411 46 1 0 -0.737243 0.739018 -2.480216 47 1 0 0.939322 -0.732971 -0.432930 48 1 0 1.077715 2.292648 -0.664427 49 1 0 0.694195 -2.636854 -1.927550 50 1 0 -0.007891 -1.612289 -3.194981 51 1 0 -2.290398 1.957070 -1.328629 52 1 0 1.814070 1.718470 -3.563812 53 1 0 0.626655 3.820680 -2.370106 54 1 0 3.694010 0.384857 -2.678727 55 1 0 -1.332793 3.754990 -0.330909 56 1 0 3.357247 2.942055 -1.584192 57 1 0 -0.823279 -4.000110 -1.350229 58 1 0 -4.542921 1.358508 1.566925 59 1 0 -2.693499 2.940933 2.236863 60 1 0 -0.242024 3.624454 1.699918 61 1 0 3.715437 -1.169420 -0.429189 62 1 0 -3.116296 -4.579063 -0.715238 63 1 0 -4.035523 3.614585 -0.415427 64 1 0 -4.817115 1.123353 -1.436803 65 1 0 -6.090967 1.895245 -0.466352 66 1 0 -3.364632 5.185962 1.923462 67 1 0 3.998227 0.959667 1.740233 68 1 0 5.763084 1.094263 -0.177438 69 1 0 -1.831174 -1.236877 0.919767 70 1 0 -3.585281 -1.570927 -0.881050 71 1 0 -4.208194 -3.568478 -2.640115 72 1 0 -5.847557 3.931050 0.830505 73 1 0 -5.933482 -0.678812 -0.750220 74 1 0 2.328023 -0.407339 2.946487 75 1 0 1.693474 0.385451 1.489774 76 1 0 6.258837 -1.901563 0.139457 77 1 0 5.779398 -1.043032 -2.009834 78 1 0 -3.708904 -3.612435 1.384408 79 1 0 -1.612229 -3.555117 2.881296 80 1 0 -2.370071 -1.986907 3.294075 81 1 0 -5.541027 -3.486982 -0.223302 82 1 0 6.514303 -1.599774 2.482509 83 1 0 1.114502 -1.891632 1.681680 84 1 0 8.053821 0.079216 0.924759 85 1 0 -4.816207 -1.112103 1.166972 86 1 0 -0.018384 -2.212917 3.755422 87 1 0 6.310387 0.507225 3.352717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1023579 0.0469973 0.0409305 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.0759050721 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2519.33458268 A.U. after 7 cycles Convg = 0.8405D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006335557 RMS 0.001035352 Step number 107 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.70D+00 RLast= 2.74D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00034 0.00101 0.00190 0.00204 0.00262 Eigenvalues --- 0.00309 0.00331 0.00409 0.00447 0.00458 Eigenvalues --- 0.00526 0.00546 0.00598 0.00655 0.00697 Eigenvalues --- 0.00768 0.00820 0.00913 0.00995 0.01019 Eigenvalues --- 0.01104 0.01152 0.01174 0.01273 0.01328 Eigenvalues --- 0.01382 0.01459 0.01506 0.01661 0.01722 Eigenvalues --- 0.02129 0.02412 0.02549 0.02719 0.02868 Eigenvalues --- 0.03005 0.03062 0.03111 0.03268 0.03387 Eigenvalues --- 0.03410 0.03846 0.04250 0.04321 0.04384 Eigenvalues --- 0.04495 0.04516 0.04529 0.04627 0.04655 Eigenvalues --- 0.04674 0.04772 0.04795 0.04844 0.04905 Eigenvalues --- 0.04942 0.04967 0.05061 0.05109 0.05197 Eigenvalues --- 0.05245 0.05283 0.05310 0.05461 0.05537 Eigenvalues --- 0.05614 0.05651 0.05765 0.05812 0.05871 Eigenvalues --- 0.05952 0.05974 0.06050 0.06115 0.06216 Eigenvalues --- 0.06293 0.06356 0.06429 0.06480 0.06545 Eigenvalues --- 0.06684 0.06723 0.06813 0.06915 0.06978 Eigenvalues --- 0.07064 0.07120 0.07166 0.07259 0.07282 Eigenvalues --- 0.07366 0.07538 0.07578 0.07688 0.08185 Eigenvalues --- 0.08229 0.08643 0.08972 0.09090 0.09341 Eigenvalues --- 0.09683 0.10171 0.10403 0.10651 0.10896 Eigenvalues --- 0.11144 0.11279 0.11389 0.11512 0.11700 Eigenvalues --- 0.11866 0.12511 0.13190 0.13358 0.13774 Eigenvalues --- 0.13856 0.14008 0.14490 0.14904 0.15310 Eigenvalues --- 0.15869 0.15979 0.16007 0.16032 0.16041 Eigenvalues --- 0.16090 0.16119 0.16173 0.16328 0.16419 Eigenvalues --- 0.16567 0.16607 0.16718 0.16987 0.17054 Eigenvalues --- 0.17320 0.17570 0.17759 0.17952 0.18557 Eigenvalues --- 0.18772 0.19025 0.19390 0.19629 0.19899 Eigenvalues --- 0.19985 0.20125 0.20324 0.20712 0.21048 Eigenvalues --- 0.21532 0.21968 0.22320 0.22394 0.23425 Eigenvalues --- 0.23745 0.24533 0.25276 0.25649 0.26033 Eigenvalues --- 0.26205 0.26323 0.26690 0.26942 0.27056 Eigenvalues --- 0.27138 0.27180 0.27277 0.27754 0.27797 Eigenvalues --- 0.27914 0.28162 0.28476 0.28740 0.29066 Eigenvalues --- 0.29481 0.31318 0.31939 0.33826 0.33921 Eigenvalues --- 0.34167 0.34196 0.34245 0.34261 0.34291 Eigenvalues --- 0.34300 0.34314 0.34323 0.34368 0.34398 Eigenvalues --- 0.34400 0.34427 0.34443 0.34467 0.34482 Eigenvalues --- 0.34546 0.34577 0.34606 0.34620 0.34650 Eigenvalues --- 0.34696 0.34720 0.34798 0.34850 0.34913 Eigenvalues --- 0.35181 0.35675 0.36682 0.37058 0.37545 Eigenvalues --- 0.37964 0.38041 0.38456 0.38722 0.38915 Eigenvalues --- 0.39235 0.39601 0.40045 0.40326 0.40905 Eigenvalues --- 0.41150 0.41204 0.41315 0.41630 0.41769 Eigenvalues --- 0.41996 0.42140 0.42286 0.42581 0.42857 Eigenvalues --- 0.43017 0.44419 0.45438 0.48950 0.49557 Eigenvalues --- 0.51036 0.51045 0.51105 0.51202 0.51262 Eigenvalues --- 0.51311 0.51386 0.51425 0.51448 0.51486 Eigenvalues --- 0.51761 0.51914 0.53291 0.55238 0.62946 Eigenvalues --- 0.75633 1.64925 3.87123 5.95616 96.97246 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 5.16108 -2.58614 -2.38696 -2.32183 1.94355 DIIS coeff's: 2.20350 -1.25450 -0.19088 0.52596 -0.85521 DIIS coeff's: 0.45960 1.20064 -1.91608 -0.44561 1.32346 DIIS coeff's: -0.06055 0.57225 -0.40396 -0.28176 0.15613 DIIS coeff's: 0.01274 -0.07686 0.23167 -0.15308 0.01815 DIIS coeff's: 0.09504 0.09475 -0.05772 -0.00737 Cosine: 0.727 > 0.000 Length: 2.320 GDIIS step was calculated using 29 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.00836119 RMS(Int)= 0.00002677 Iteration 2 RMS(Cart)= 0.00004078 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92843 0.00112 0.00017 -0.00002 0.00015 2.92858 R2 2.71369 -0.00078 0.00025 0.00005 0.00030 2.71399 R3 2.90203 0.00043 -0.00027 0.00004 -0.00023 2.90180 R4 2.07925 0.00038 -0.00007 -0.00002 -0.00009 2.07916 R5 2.72236 -0.00029 -0.00009 -0.00001 -0.00011 2.72226 R6 2.89688 0.00080 -0.00001 -0.00008 -0.00009 2.89679 R7 2.06232 0.00031 -0.00000 -0.00004 -0.00004 2.06228 R8 2.63588 -0.00018 -0.00004 0.00000 -0.00004 2.63584 R9 2.89116 -0.00066 -0.00014 0.00012 -0.00002 2.89114 R10 2.70660 -0.00040 -0.00028 0.00003 -0.00025 2.70636 R11 2.07081 0.00040 0.00012 0.00001 0.00013 2.07094 R12 2.64803 0.00140 0.00008 -0.00004 0.00004 2.64807 R13 2.68297 -0.00078 0.00031 -0.00001 0.00030 2.68327 R14 2.07110 0.00015 -0.00012 0.00001 -0.00011 2.07100 R15 2.07463 0.00008 0.00009 -0.00003 0.00007 2.07469 R16 2.69837 0.00075 -0.00009 0.00003 -0.00007 2.69831 R17 2.94612 0.00025 -0.00017 -0.00005 -0.00022 2.94589 R18 2.08393 -0.00034 -0.00002 0.00002 -0.00000 2.08392 R19 2.88068 -0.00172 -0.00006 -0.00004 -0.00010 2.88058 R20 2.69477 -0.00053 0.00024 -0.00005 0.00019 2.69496 R21 2.06862 0.00022 -0.00008 -0.00002 -0.00010 2.06852 R22 1.83874 0.00015 0.00021 0.00005 0.00027 1.83900 R23 2.69223 0.00057 0.00011 0.00004 0.00015 2.69239 R24 2.06349 -0.00040 -0.00001 -0.00001 -0.00002 2.06347 R25 2.63965 0.00221 -0.00024 -0.00006 -0.00030 2.63935 R26 2.70508 0.00104 0.00010 -0.00002 0.00008 2.70516 R27 2.88439 0.00078 0.00022 -0.00003 0.00018 2.88457 R28 2.69136 -0.00025 -0.00002 0.00000 -0.00002 2.69134 R29 2.07208 0.00031 0.00014 -0.00000 0.00013 2.07221 R30 1.83980 -0.00010 0.00006 -0.00002 0.00004 1.83984 R31 2.71490 0.00049 -0.00009 0.00003 -0.00006 2.71484 R32 2.68067 -0.00200 0.00021 0.00002 0.00023 2.68090 R33 2.90358 0.00019 -0.00040 0.00003 -0.00037 2.90320 R34 2.07274 -0.00024 -0.00003 0.00001 -0.00003 2.07272 R35 2.91245 -0.00050 0.00020 -0.00002 0.00019 2.91264 R36 2.88779 -0.00035 -0.00016 -0.00004 -0.00020 2.88759 R37 2.07046 0.00037 -0.00000 0.00004 0.00004 2.07050 R38 2.87618 0.00077 0.00002 0.00006 0.00009 2.87627 R39 2.68236 0.00014 -0.00017 0.00002 -0.00015 2.68221 R40 2.08219 -0.00027 0.00007 -0.00001 0.00006 2.08224 R41 1.83639 -0.00013 0.00002 0.00001 0.00002 1.83641 R42 2.91005 0.00118 0.00027 0.00004 0.00031 2.91036 R43 2.90198 0.00158 -0.00012 -0.00001 -0.00013 2.90185 R44 2.07056 0.00016 -0.00002 0.00003 0.00001 2.07057 R45 2.72658 -0.00138 -0.00007 -0.00003 -0.00010 2.72648 R46 2.88348 0.00084 -0.00012 0.00003 -0.00009 2.88339 R47 2.66760 0.00006 0.00022 0.00000 0.00022 2.66782 R48 2.08754 -0.00015 -0.00000 -0.00001 -0.00001 2.08753 R49 2.70287 -0.00010 -0.00007 -0.00008 -0.00015 2.70272 R50 2.08216 -0.00028 0.00006 0.00001 0.00007 2.08223 R51 2.69256 0.00019 -0.00072 -0.00005 -0.00077 2.69179 R52 2.07511 0.00010 0.00027 -0.00003 0.00024 2.07535 R53 2.08457 -0.00055 0.00017 0.00002 0.00019 2.08476 R54 1.83811 -0.00003 -0.00002 0.00000 -0.00001 1.83810 R55 2.72267 -0.00047 -0.00023 0.00012 -0.00011 2.72255 R56 2.87540 -0.00007 0.00007 0.00003 0.00011 2.87551 R57 2.07769 0.00007 -0.00002 0.00000 -0.00002 2.07767 R58 2.90842 0.00030 -0.00005 0.00001 -0.00004 2.90839 R59 2.69339 -0.00048 0.00017 0.00002 0.00019 2.69358 R60 2.06963 0.00015 0.00003 0.00001 0.00004 2.06967 R61 2.92519 0.00049 -0.00005 0.00006 0.00001 2.92520 R62 2.86329 -0.00067 -0.00008 0.00009 0.00000 2.86329 R63 2.07015 -0.00039 0.00006 0.00002 0.00009 2.07023 R64 2.89145 0.00079 0.00001 -0.00002 -0.00001 2.89144 R65 2.72131 0.00098 -0.00007 0.00009 0.00002 2.72132 R66 2.06566 -0.00028 0.00001 -0.00003 -0.00002 2.06564 R67 1.83793 0.00009 -0.00003 0.00002 -0.00002 1.83791 R68 1.83015 -0.00008 0.00009 0.00002 0.00011 1.83025 R69 1.83348 0.00032 0.00037 -0.00004 0.00033 1.83381 R70 2.64494 -0.00039 0.00031 0.00001 0.00032 2.64525 R71 2.67844 -0.00130 0.00019 -0.00002 0.00017 2.67860 R72 2.08001 0.00024 -0.00007 -0.00002 -0.00009 2.07992 R73 2.07758 -0.00012 0.00002 -0.00001 0.00002 2.07760 R74 2.89511 0.00063 0.00007 -0.00003 0.00005 2.89515 R75 2.67836 -0.00332 -0.00009 -0.00002 -0.00011 2.67824 R76 2.08036 -0.00082 -0.00016 0.00001 -0.00016 2.08020 R77 1.83630 -0.00017 -0.00004 -0.00000 -0.00004 1.83626 R78 2.67023 -0.00144 0.00015 -0.00001 0.00014 2.67038 R79 2.08873 0.00040 -0.00010 0.00001 -0.00009 2.08863 R80 2.71570 -0.00143 0.00007 -0.00003 0.00004 2.71574 R81 2.07658 0.00028 0.00006 -0.00000 0.00006 2.07664 R82 2.07153 0.00015 -0.00002 -0.00002 -0.00004 2.07149 R83 1.83893 -0.00090 -0.00008 0.00001 -0.00007 1.83885 R84 2.68729 0.00050 -0.00038 0.00003 -0.00035 2.68693 R85 2.07497 -0.00035 -0.00004 0.00000 -0.00004 2.07493 R86 1.85294 -0.00049 -0.00001 -0.00003 -0.00004 1.85290 R87 1.83164 0.00242 0.00008 -0.00001 0.00007 1.83171 R88 1.85177 0.00008 -0.00040 0.00002 -0.00038 1.85139 R89 1.83103 -0.00018 -0.00004 0.00001 -0.00002 1.83101 R90 1.83485 -0.00031 -0.00005 0.00001 -0.00004 1.83481 A1 1.81783 0.00301 -0.00062 -0.00002 -0.00063 1.81720 A2 1.97663 -0.00013 -0.00024 -0.00007 -0.00031 1.97632 A3 1.92958 -0.00021 0.00063 0.00004 0.00068 1.93026 A4 1.94070 -0.00226 -0.00014 0.00010 -0.00004 1.94066 A5 1.91132 0.00011 -0.00002 -0.00002 -0.00004 1.91128 A6 1.88709 -0.00045 0.00035 -0.00002 0.00033 1.88741 A7 2.00374 -0.00089 0.00056 -0.00002 0.00054 2.00429 A8 1.99170 -0.00008 0.00087 0.00002 0.00089 1.99259 A9 1.88637 0.00063 -0.00080 0.00002 -0.00078 1.88559 A10 1.76434 -0.00077 0.00018 -0.00013 0.00006 1.76439 A11 1.90010 -0.00008 -0.00009 0.00005 -0.00004 1.90006 A12 1.91358 0.00121 -0.00074 0.00006 -0.00068 1.91290 A13 2.06780 -0.00634 -0.00022 -0.00008 -0.00030 2.06750 A14 1.99118 0.00004 0.00064 -0.00000 0.00064 1.99182 A15 1.88992 -0.00043 0.00030 -0.00003 0.00027 1.89018 A16 1.86871 0.00041 -0.00026 -0.00001 -0.00027 1.86844 A17 1.90318 -0.00047 -0.00023 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-0.00013 -0.00125 -2.74397 D90 1.45206 0.00007 -0.00091 -0.00009 -0.00099 1.45107 D91 -2.73227 -0.00043 -0.00045 0.00004 -0.00042 -2.73269 D92 1.40588 -0.00026 -0.00097 -0.00004 -0.00101 1.40486 D93 -0.68252 -0.00021 -0.00076 0.00000 -0.00076 -0.68328 D94 1.44596 -0.00034 -0.00050 0.00003 -0.00047 1.44549 D95 -0.69907 -0.00017 -0.00102 -0.00005 -0.00107 -0.70014 D96 -2.78747 -0.00012 -0.00080 -0.00002 -0.00081 -2.78829 D97 -3.10930 -0.00025 0.00877 -0.00056 0.00820 -3.10110 D98 -0.97235 0.00035 0.00822 -0.00062 0.00762 -0.96473 D99 1.11345 -0.00012 0.00853 -0.00058 0.00795 1.12141 D100 -2.67517 -0.00249 0.00159 -0.00007 0.00152 -2.67365 D101 1.50821 -0.00155 0.00107 -0.00004 0.00102 1.50924 D102 -0.62472 -0.00200 0.00128 0.00001 0.00129 -0.62343 D103 1.10251 0.00109 -0.00181 0.00010 -0.00170 1.10081 D104 -1.00075 0.00017 -0.00257 0.00012 -0.00245 -1.00320 D105 -3.06765 -0.00000 -0.00186 0.00008 -0.00178 -3.06943 D106 -1.15775 -0.00083 0.00000 0.00045 0.00046 -1.15729 D107 0.97947 -0.00053 0.00035 0.00048 0.00082 0.98030 D108 3.08195 -0.00090 -0.00004 0.00047 0.00043 3.08238 D109 1.01790 0.00027 -0.00069 0.00030 -0.00038 1.01751 D110 -3.12807 0.00057 -0.00035 0.00033 -0.00002 -3.12809 D111 -1.02559 0.00020 -0.00074 0.00032 -0.00041 -1.02600 D112 3.01527 0.00000 -0.00109 0.00038 -0.00070 3.01457 D113 -1.13069 0.00030 -0.00075 0.00041 -0.00034 -1.13103 D114 0.97179 -0.00007 -0.00114 0.00040 -0.00073 0.97105 D115 -0.61475 -0.00039 0.00352 -0.00014 0.00336 -0.61139 D116 -2.65170 -0.00072 0.00373 0.00004 0.00376 -2.64795 D117 1.48145 -0.00062 0.00345 -0.00001 0.00344 1.48489 D118 -2.84557 0.00078 0.00374 0.00004 0.00377 -2.84180 D119 1.40066 0.00044 0.00395 0.00022 0.00417 1.40483 D120 -0.74937 0.00054 0.00367 0.00017 0.00385 -0.74552 D121 1.38362 0.00043 0.00321 0.00009 0.00330 1.38693 D122 -0.65333 0.00010 0.00343 0.00027 0.00370 -0.64963 D123 -2.80336 0.00020 0.00315 0.00023 0.00338 -2.79998 D124 1.34034 0.00024 -0.00690 0.00017 -0.00674 1.33359 D125 -0.79351 0.00039 -0.00630 0.00013 -0.00618 -0.79969 D126 -2.85743 -0.00041 -0.00613 0.00020 -0.00595 -2.86337 D127 -2.70677 0.00073 -0.00705 0.00006 -0.00697 -2.71374 D128 1.44257 0.00088 -0.00645 0.00002 -0.00641 1.43616 D129 -0.62135 0.00008 -0.00627 0.00008 -0.00617 -0.62752 D130 -0.66396 0.00068 -0.00645 0.00004 -0.00641 -0.67037 D131 -2.79780 0.00082 -0.00585 0.00000 -0.00585 -2.80365 D132 1.42147 0.00003 -0.00567 0.00006 -0.00561 1.41585 D133 1.15857 0.00042 -0.00081 0.00002 -0.00077 1.15781 D134 -3.03503 0.00013 -0.00017 -0.00005 -0.00021 -3.03525 D135 -0.96379 0.00024 -0.00074 -0.00007 -0.00080 -0.96459 D136 -3.02052 0.00019 -0.00025 0.00003 -0.00021 -3.02073 D137 -0.93094 -0.00010 0.00039 -0.00005 0.00034 -0.93060 D138 1.14031 0.00001 -0.00018 -0.00007 -0.00025 1.14006 D139 -0.89168 0.00016 -0.00054 0.00009 -0.00044 -0.89212 D140 1.19790 -0.00014 0.00009 0.00002 0.00011 1.19801 D141 -3.01404 -0.00002 -0.00047 -0.00000 -0.00048 -3.01452 D142 2.98922 -0.00017 -0.00138 0.00014 -0.00123 2.98799 D143 0.86234 0.00023 -0.00191 0.00006 -0.00186 0.86049 D144 -1.23727 0.00005 -0.00158 0.00003 -0.00155 -1.23883 D145 -3.05297 -0.00042 0.00109 0.00010 0.00118 -3.05179 D146 1.13362 -0.00026 0.00104 0.00011 0.00114 1.13476 D147 -0.96739 -0.00047 0.00122 0.00014 0.00136 -0.96603 D148 -0.95420 0.00007 0.00145 0.00003 0.00148 -0.95273 D149 -3.05080 0.00023 0.00140 0.00004 0.00144 -3.04937 D150 1.13137 0.00002 0.00158 0.00007 0.00166 1.13303 D151 1.17081 -0.00023 0.00127 0.00003 0.00130 1.17211 D152 -0.92579 -0.00007 0.00122 0.00004 0.00126 -0.92453 D153 -3.02680 -0.00028 0.00141 0.00007 0.00148 -3.02532 D154 2.96603 -0.00076 -0.00014 0.00009 -0.00005 2.96598 D155 -1.12417 -0.00107 -0.00002 -0.00006 -0.00009 -1.12425 D156 0.88958 -0.00091 -0.00011 0.00006 -0.00006 0.88953 D157 0.90614 0.00073 -0.00024 0.00004 -0.00020 0.90594 D158 3.09913 0.00042 -0.00012 -0.00011 -0.00023 3.09889 D159 -1.17031 0.00057 -0.00022 0.00001 -0.00020 -1.17051 D160 -1.19747 0.00007 -0.00015 0.00003 -0.00013 -1.19759 D161 0.99552 -0.00025 -0.00004 -0.00012 -0.00016 0.99536 D162 3.00927 -0.00009 -0.00013 0.00000 -0.00013 3.00914 D163 0.96870 0.00013 0.00344 -0.00038 0.00307 0.97177 D164 3.06628 0.00102 0.00331 -0.00027 0.00304 3.06932 D165 -1.13842 0.00006 0.00305 -0.00033 0.00272 -1.13570 D166 -1.07157 0.00003 0.00375 -0.00029 0.00346 -1.06811 D167 3.01830 -0.00089 0.00441 -0.00033 0.00408 3.02239 D168 1.01004 0.00004 0.00471 -0.00037 0.00434 1.01438 D169 3.09119 -0.00001 0.00347 -0.00035 0.00312 3.09432 D170 0.89788 -0.00093 0.00413 -0.00038 0.00375 0.90163 D171 -1.11038 0.00000 0.00442 -0.00042 0.00400 -1.10638 D172 0.95246 0.00011 0.00393 -0.00039 0.00354 0.95600 D173 -1.24086 -0.00080 0.00459 -0.00042 0.00417 -1.23669 D174 3.03406 0.00013 0.00488 -0.00046 0.00442 3.03849 D175 -2.78309 -0.00021 -0.01007 0.00058 -0.00949 -2.79258 D176 -0.68561 0.00005 -0.00868 0.00055 -0.00812 -0.69374 D177 1.43499 0.00004 -0.00944 0.00062 -0.00882 1.42617 D178 -1.47572 -0.00021 0.01206 0.00141 0.01349 -1.46223 D179 2.76135 0.00004 0.01187 0.00154 0.01339 2.77474 D180 0.69429 -0.00001 0.01237 0.00149 0.01386 0.70815 D181 -2.51282 0.00150 -0.02447 0.00097 -0.02349 -2.53631 D182 -0.40055 0.00058 -0.02474 0.00088 -0.02386 -0.42442 D183 1.68052 0.00154 -0.02432 0.00087 -0.02346 1.65706 D184 1.02410 -0.00073 -0.00144 -0.00002 -0.00146 1.02264 D185 -3.08925 0.00146 -0.00171 0.00000 -0.00171 -3.09096 D186 -1.04849 0.00002 -0.00153 -0.00006 -0.00159 -1.05009 D187 0.92242 0.00083 -0.00029 0.00021 -0.00008 0.92234 D188 3.03728 0.00047 -0.00025 0.00013 -0.00012 3.03715 D189 -1.21565 0.00007 -0.00017 0.00019 0.00001 -1.21564 D190 -1.20036 0.00002 -0.00061 0.00023 -0.00038 -1.20074 D191 0.91449 -0.00034 -0.00056 0.00015 -0.00042 0.91408 D192 2.94475 -0.00074 -0.00049 0.00021 -0.00028 2.94447 D193 3.02562 0.00086 -0.00065 0.00023 -0.00041 3.02521 D194 -1.14271 0.00051 -0.00061 0.00015 -0.00045 -1.14316 D195 0.88755 0.00011 -0.00053 0.00021 -0.00032 0.88723 D196 -0.85554 -0.00052 -0.00128 -0.00006 -0.00135 -0.85689 D197 -3.04710 0.00068 -0.00110 -0.00014 -0.00124 -3.04835 D198 1.17285 0.00066 -0.00081 -0.00004 -0.00085 1.17200 D199 -3.05322 -0.00133 -0.00125 0.00004 -0.00121 -3.05443 D200 1.03840 -0.00013 -0.00107 -0.00003 -0.00110 1.03730 D201 -1.02482 -0.00015 -0.00078 0.00007 -0.00072 -1.02554 D202 1.21886 -0.00068 -0.00127 -0.00004 -0.00131 1.21755 D203 -0.97270 0.00052 -0.00109 -0.00012 -0.00121 -0.97391 D204 -3.03593 0.00051 -0.00080 -0.00002 -0.00082 -3.03675 D205 -1.30032 -0.00023 -0.00359 -0.00015 -0.00375 -1.30407 D206 0.88942 -0.00001 -0.00376 -0.00023 -0.00399 0.88544 D207 2.93602 -0.00032 -0.00365 -0.00020 -0.00385 2.93217 D208 -0.94080 -0.00041 -0.00085 0.00020 -0.00066 -0.94146 D209 -3.13578 -0.00141 -0.00150 0.00013 -0.00137 -3.13714 D210 1.08983 -0.00065 -0.00039 0.00015 -0.00024 1.08960 D211 -3.00261 0.00051 -0.00066 0.00011 -0.00056 -3.00317 D212 1.08560 -0.00048 -0.00131 0.00004 -0.00127 1.08433 D213 -0.97197 0.00027 -0.00019 0.00005 -0.00014 -0.97211 D214 1.17879 0.00021 -0.00085 0.00023 -0.00063 1.17816 D215 -1.01619 -0.00078 -0.00150 0.00016 -0.00134 -1.01753 D216 -3.07376 -0.00003 -0.00038 0.00017 -0.00021 -3.07397 D217 1.26975 -0.00105 0.00109 0.00036 0.00145 1.27120 D218 -0.84604 -0.00027 0.00129 0.00034 0.00163 -0.84441 D219 -2.92064 -0.00043 0.00114 0.00035 0.00149 -2.91915 D220 -2.91098 -0.00066 0.00050 0.00056 0.00106 -2.90992 D221 1.25642 0.00012 0.00070 0.00054 0.00124 1.25766 D222 -0.81818 -0.00005 0.00055 0.00055 0.00110 -0.81708 D223 -0.81554 -0.00053 0.00122 0.00039 0.00161 -0.81393 D224 -2.93132 0.00025 0.00142 0.00036 0.00178 -2.92954 D225 1.27726 0.00009 0.00127 0.00037 0.00165 1.27891 D226 1.02992 -0.00015 -0.00308 0.00004 -0.00305 1.02687 D227 -3.07991 -0.00058 -0.00155 -0.00029 -0.00183 -3.08174 D228 -0.99931 -0.00003 -0.00312 -0.00001 -0.00312 -1.00243 D229 -3.08699 -0.00025 -0.00377 -0.00000 -0.00377 -3.09076 D230 -0.91363 -0.00068 -0.00223 -0.00032 -0.00256 -0.91618 D231 1.16697 -0.00013 -0.00381 -0.00005 -0.00385 1.16312 D232 -1.04354 -0.00011 -0.00397 0.00011 -0.00386 -1.04740 D233 1.12982 -0.00054 -0.00243 -0.00021 -0.00264 1.12718 D234 -3.07277 0.00001 -0.00400 0.00007 -0.00393 -3.07670 D235 1.40050 0.00029 0.00558 -0.00023 0.00535 1.40585 D236 -0.75419 0.00077 0.00561 -0.00011 0.00550 -0.74869 D237 -2.83864 0.00004 0.00552 -0.00021 0.00531 -2.83333 D238 -0.99233 0.00071 -0.00036 0.00005 -0.00032 -0.99265 D239 1.11267 -0.00021 -0.00058 0.00008 -0.00051 1.11217 D240 -3.07825 0.00017 -0.00026 0.00006 -0.00021 -3.07845 D241 3.05560 -0.00094 -0.00586 -0.00005 -0.00590 3.04970 D242 0.97809 0.00002 -0.00607 -0.00005 -0.00612 0.97197 D243 -1.12363 -0.00005 -0.00600 0.00001 -0.00598 -1.12961 D244 0.87882 -0.00020 0.00177 -0.00003 0.00174 0.88057 D245 -1.29648 0.00036 0.00194 -0.00004 0.00190 -1.29458 D246 2.91153 0.00004 0.00162 -0.00000 0.00162 2.91315 D247 3.06745 0.00070 0.00205 0.00003 0.00208 3.06953 D248 0.89215 0.00126 0.00222 0.00002 0.00224 0.89439 D249 -1.18303 0.00093 0.00189 0.00006 0.00195 -1.18108 D250 -1.17607 -0.00051 0.00143 -0.00001 0.00141 -1.17466 D251 2.93181 0.00005 0.00160 -0.00003 0.00157 2.93339 D252 0.85664 -0.00028 0.00127 0.00001 0.00129 0.85792 D253 1.61795 -0.00188 -0.00763 -0.00045 -0.00808 1.60986 D254 -0.56585 -0.00129 -0.00732 -0.00053 -0.00786 -0.57371 D255 -2.59073 -0.00140 -0.00739 -0.00054 -0.00792 -2.59865 D256 1.92801 -0.00060 -0.01250 0.00143 -0.01107 1.91693 D257 -0.21041 -0.00052 -0.01399 0.00149 -0.01251 -0.22292 D258 -2.29485 -0.00115 -0.01322 0.00135 -0.01185 -2.30670 D259 -2.92737 0.00025 -0.01252 0.00106 -0.01146 -2.93883 D260 -0.82634 -0.00085 -0.01263 0.00109 -0.01154 -0.83788 D261 1.27911 0.00038 -0.01247 0.00103 -0.01144 1.26767 D262 1.03654 0.00022 0.00205 -0.00019 0.00185 1.03840 D263 -3.08055 0.00037 0.00183 -0.00023 0.00160 -3.07895 D264 -1.00442 0.00044 0.00195 -0.00024 0.00171 -1.00271 Item Value Threshold Converged? Maximum Force 0.006336 0.002500 NO RMS Force 0.001035 0.001667 YES Maximum Displacement 0.033907 0.010000 NO RMS Displacement 0.008369 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082654 0.756927 -1.600740 2 6 0 0.737439 -0.553310 -1.489351 3 8 0 -0.880590 0.773339 -0.406738 4 6 0 0.794026 2.013740 -1.699818 5 8 0 1.986859 -0.547935 -2.206374 6 6 0 0.050105 -1.778035 -2.103712 7 6 0 -1.928654 1.689652 -0.320244 8 6 0 2.072112 1.821629 -2.518516 9 8 0 0.014528 3.060376 -2.289703 10 6 0 2.817182 0.571861 -2.064027 11 8 0 -1.267336 -2.012718 -1.628878 12 8 0 -2.947074 0.984153 0.389642 13 6 0 -1.533589 2.999980 0.426167 14 8 0 2.871702 3.000041 -2.442430 15 8 0 3.223677 0.820921 -0.721402 16 6 0 -1.497045 -3.219206 -0.963789 17 6 0 -4.192634 1.666043 0.570826 18 6 0 -2.695747 3.501870 1.279129 19 8 0 -0.384685 2.780054 1.238558 20 6 0 4.033179 -0.183365 -0.088921 21 8 0 -1.221235 -3.178202 0.427207 22 6 0 -2.970167 -3.593442 -1.187631 23 6 0 -4.022919 3.197717 0.598862 24 6 0 -5.247315 1.192352 -0.428266 25 8 0 -2.514422 4.892525 1.497751 26 6 0 3.778959 -0.070822 1.425872 27 6 0 5.518217 0.045076 -0.405979 28 6 0 -2.027815 -2.276748 1.213626 29 6 0 -3.835358 -2.556832 -0.476984 30 8 0 -3.253946 -3.655176 -2.569186 31 8 0 -5.040897 3.822862 1.385269 32 8 0 -5.730739 -0.077120 0.000393 33 8 0 4.651917 -0.971333 2.134870 34 6 0 2.355129 -0.408697 1.842990 35 6 0 6.417183 -0.859770 0.455297 36 8 0 5.798356 -0.107428 -1.795213 37 6 0 -3.533479 -2.581241 1.022828 38 6 0 -1.629841 -2.478649 2.661609 39 8 0 -5.227690 -2.762125 -0.782010 40 6 0 6.023810 -0.779147 1.933786 41 8 0 1.997656 -1.678916 1.325364 42 8 0 7.790572 -0.570736 0.258053 43 8 0 -4.343548 -1.705523 1.780299 44 8 0 -0.332556 -1.904981 2.892325 45 8 0 6.491871 0.479348 2.401557 46 1 0 -0.740687 0.727913 -2.482041 47 1 0 0.937849 -0.737680 -0.432559 48 1 0 1.080840 2.286899 -0.678001 49 1 0 0.688642 -2.648221 -1.913726 50 1 0 -0.008246 -1.630995 -3.190135 51 1 0 -2.285368 1.957820 -1.328674 52 1 0 1.813897 1.697904 -3.575019 53 1 0 0.630286 3.807616 -2.387235 54 1 0 3.693623 0.367063 -2.682287 55 1 0 -1.316050 3.754483 -0.339250 56 1 0 3.356539 2.931550 -1.600920 57 1 0 -0.837186 -4.006985 -1.347241 58 1 0 -4.535177 1.376327 1.570427 59 1 0 -2.674281 2.952398 2.233985 60 1 0 -0.225440 3.623023 1.695082 61 1 0 3.712937 -1.175678 -0.425541 62 1 0 -3.131029 -4.577686 -0.712565 63 1 0 -4.020460 3.627077 -0.415909 64 1 0 -4.809748 1.142577 -1.434328 65 1 0 -6.082311 1.912628 -0.460660 66 1 0 -3.336462 5.200280 1.916851 67 1 0 3.988719 0.963210 1.735027 68 1 0 5.759992 1.089023 -0.179627 69 1 0 -1.832674 -1.239555 0.919828 70 1 0 -3.595535 -1.568838 -0.878476 71 1 0 -4.220496 -3.570182 -2.636033 72 1 0 -5.831227 3.943352 0.838545 73 1 0 -5.943356 -0.653410 -0.750859 74 1 0 2.316727 -0.401153 2.942942 75 1 0 1.685410 0.384517 1.481047 76 1 0 6.253874 -1.905531 0.152860 77 1 0 5.783187 -1.056850 -2.001568 78 1 0 -3.719441 -3.606809 1.390556 79 1 0 -1.620612 -3.554404 2.885816 80 1 0 -2.373965 -1.983275 3.296042 81 1 0 -5.551082 -3.480588 -0.210949 82 1 0 6.506328 -1.589995 2.495315 83 1 0 1.111653 -1.895403 1.685283 84 1 0 8.047029 0.082509 0.926665 85 1 0 -4.810591 -1.097010 1.170855 86 1 0 -0.027104 -2.206605 3.760970 87 1 0 6.300908 0.521775 3.352588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1021917 0.0470514 0.0409708 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.3813763259 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33460035 A.U. after 10 cycles Convg = 0.1977D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006733409 RMS 0.001063596 Step number 108 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D+00 RLast= 7.45D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00024 0.00084 0.00186 0.00206 0.00260 Eigenvalues --- 0.00319 0.00345 0.00409 0.00437 0.00450 Eigenvalues --- 0.00526 0.00549 0.00599 0.00649 0.00688 Eigenvalues --- 0.00779 0.00786 0.00906 0.00992 0.01013 Eigenvalues --- 0.01111 0.01142 0.01177 0.01275 0.01330 Eigenvalues --- 0.01402 0.01455 0.01506 0.01626 0.01679 Eigenvalues --- 0.02158 0.02421 0.02538 0.02676 0.02873 Eigenvalues --- 0.02999 0.03061 0.03094 0.03261 0.03366 Eigenvalues --- 0.03426 0.03837 0.04253 0.04321 0.04381 Eigenvalues --- 0.04495 0.04515 0.04531 0.04624 0.04655 Eigenvalues --- 0.04674 0.04771 0.04792 0.04842 0.04903 Eigenvalues --- 0.04946 0.04961 0.05060 0.05102 0.05196 Eigenvalues --- 0.05247 0.05282 0.05306 0.05462 0.05520 Eigenvalues --- 0.05618 0.05649 0.05762 0.05813 0.05878 Eigenvalues --- 0.05950 0.05975 0.06049 0.06118 0.06205 Eigenvalues --- 0.06293 0.06353 0.06431 0.06492 0.06557 Eigenvalues --- 0.06682 0.06723 0.06816 0.06917 0.06975 Eigenvalues --- 0.07065 0.07132 0.07164 0.07245 0.07282 Eigenvalues --- 0.07361 0.07533 0.07572 0.07686 0.08156 Eigenvalues --- 0.08249 0.08645 0.08947 0.09082 0.09358 Eigenvalues --- 0.09699 0.10163 0.10401 0.10651 0.10942 Eigenvalues --- 0.11125 0.11269 0.11380 0.11491 0.11694 Eigenvalues --- 0.11825 0.12491 0.13264 0.13314 0.13771 Eigenvalues --- 0.13864 0.14007 0.14473 0.14877 0.15312 Eigenvalues --- 0.15871 0.15981 0.16009 0.16031 0.16040 Eigenvalues --- 0.16095 0.16129 0.16173 0.16324 0.16417 Eigenvalues --- 0.16566 0.16610 0.16726 0.16953 0.17069 Eigenvalues --- 0.17317 0.17568 0.17789 0.17983 0.18551 Eigenvalues --- 0.18772 0.19039 0.19360 0.19632 0.19979 Eigenvalues --- 0.19999 0.20123 0.20459 0.20719 0.21045 Eigenvalues --- 0.21608 0.21919 0.22316 0.22389 0.23535 Eigenvalues --- 0.24055 0.24523 0.25332 0.25680 0.26072 Eigenvalues --- 0.26209 0.26330 0.26694 0.26938 0.27085 Eigenvalues --- 0.27132 0.27249 0.27305 0.27784 0.27806 Eigenvalues --- 0.28061 0.28159 0.28490 0.28725 0.29087 Eigenvalues --- 0.29691 0.31293 0.32200 0.33825 0.33900 Eigenvalues --- 0.34158 0.34193 0.34238 0.34261 0.34284 Eigenvalues --- 0.34291 0.34313 0.34323 0.34368 0.34395 Eigenvalues --- 0.34400 0.34427 0.34440 0.34447 0.34481 Eigenvalues --- 0.34547 0.34578 0.34605 0.34621 0.34651 Eigenvalues --- 0.34721 0.34746 0.34802 0.34850 0.34910 Eigenvalues --- 0.35169 0.35687 0.36437 0.37050 0.37529 Eigenvalues --- 0.37949 0.38085 0.38442 0.38702 0.38930 Eigenvalues --- 0.39310 0.39476 0.40094 0.40392 0.40892 Eigenvalues --- 0.41162 0.41203 0.41254 0.41504 0.41800 Eigenvalues --- 0.42007 0.42124 0.42231 0.42569 0.42915 Eigenvalues --- 0.43064 0.44604 0.45536 0.48954 0.49600 Eigenvalues --- 0.51035 0.51042 0.51145 0.51200 0.51260 Eigenvalues --- 0.51336 0.51387 0.51424 0.51435 0.51491 Eigenvalues --- 0.51706 0.51885 0.53395 0.57552 0.62298 Eigenvalues --- 0.73786 1.65994 3.86983 5.49410 61.48744 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.589 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.86141 -0.86141 Cosine: 0.994 > 0.970 Length: 0.966 GDIIS step was calculated using 2 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.02248835 RMS(Int)= 0.00013461 Iteration 2 RMS(Cart)= 0.00043800 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92858 0.00123 0.00013 -0.00007 0.00005 2.92863 R2 2.71399 -0.00080 0.00026 0.00107 0.00132 2.71531 R3 2.90180 0.00054 -0.00020 -0.00006 -0.00026 2.90154 R4 2.07916 0.00039 -0.00007 -0.00029 -0.00037 2.07880 R5 2.72226 -0.00025 -0.00009 -0.00052 -0.00061 2.72164 R6 2.89679 0.00092 -0.00008 -0.00060 -0.00068 2.89611 R7 2.06228 0.00028 -0.00003 -0.00037 -0.00041 2.06188 R8 2.63584 -0.00017 -0.00003 0.00079 0.00076 2.63661 R9 2.89114 -0.00064 -0.00001 0.00051 0.00049 2.89164 R10 2.70636 -0.00025 -0.00021 -0.00009 -0.00030 2.70605 R11 2.07094 0.00036 0.00011 0.00010 0.00021 2.07115 R12 2.64807 0.00142 0.00003 -0.00027 -0.00024 2.64784 R13 2.68327 -0.00072 0.00026 0.00075 0.00101 2.68428 R14 2.07100 0.00015 -0.00009 -0.00029 -0.00039 2.07061 R15 2.07469 0.00007 0.00006 0.00014 0.00020 2.07489 R16 2.69831 0.00074 -0.00006 0.00018 0.00012 2.69843 R17 2.94589 0.00028 -0.00019 -0.00070 -0.00089 2.94500 R18 2.08392 -0.00034 -0.00000 0.00023 0.00023 2.08415 R19 2.88058 -0.00175 -0.00009 -0.00028 -0.00036 2.88022 R20 2.69496 -0.00054 0.00016 0.00024 0.00040 2.69536 R21 2.06852 0.00023 -0.00008 -0.00012 -0.00020 2.06832 R22 1.83900 0.00005 0.00023 0.00023 0.00046 1.83946 R23 2.69239 0.00054 0.00013 0.00071 0.00084 2.69322 R24 2.06347 -0.00038 -0.00002 -0.00005 -0.00006 2.06341 R25 2.63935 0.00240 -0.00026 -0.00133 -0.00159 2.63776 R26 2.70516 0.00097 0.00007 0.00075 0.00082 2.70598 R27 2.88457 0.00072 0.00016 -0.00001 0.00014 2.88472 R28 2.69134 -0.00024 -0.00002 0.00040 0.00038 2.69172 R29 2.07221 0.00029 0.00011 -0.00015 -0.00003 2.07218 R30 1.83984 -0.00011 0.00003 0.00005 0.00008 1.83992 R31 2.71484 0.00049 -0.00005 0.00026 0.00021 2.71506 R32 2.68090 -0.00199 0.00019 0.00075 0.00095 2.68184 R33 2.90320 0.00021 -0.00032 0.00006 -0.00027 2.90294 R34 2.07272 -0.00023 -0.00002 0.00005 0.00003 2.07274 R35 2.91264 -0.00053 0.00016 0.00016 0.00032 2.91296 R36 2.88759 -0.00046 -0.00018 0.00031 0.00013 2.88772 R37 2.07050 0.00037 0.00003 0.00004 0.00008 2.07058 R38 2.87627 0.00073 0.00007 -0.00025 -0.00017 2.87610 R39 2.68221 0.00016 -0.00013 -0.00026 -0.00039 2.68182 R40 2.08224 -0.00028 0.00005 0.00019 0.00024 2.08249 R41 1.83641 -0.00012 0.00002 0.00005 0.00007 1.83648 R42 2.91036 0.00118 0.00027 -0.00022 0.00005 2.91041 R43 2.90185 0.00158 -0.00011 -0.00049 -0.00060 2.90125 R44 2.07057 0.00016 0.00001 -0.00004 -0.00003 2.07054 R45 2.72648 -0.00135 -0.00008 0.00018 0.00010 2.72658 R46 2.88339 0.00079 -0.00008 -0.00048 -0.00056 2.88283 R47 2.66782 0.00002 0.00019 -0.00006 0.00013 2.66795 R48 2.08753 -0.00014 -0.00001 -0.00011 -0.00012 2.08741 R49 2.70272 -0.00010 -0.00013 -0.00055 -0.00068 2.70204 R50 2.08223 -0.00028 0.00006 0.00023 0.00029 2.08253 R51 2.69179 0.00021 -0.00066 -0.00027 -0.00093 2.69085 R52 2.07535 0.00007 0.00021 -0.00021 -0.00001 2.07534 R53 2.08476 -0.00052 0.00017 0.00031 0.00047 2.08523 R54 1.83810 -0.00003 -0.00001 -0.00001 -0.00002 1.83808 R55 2.72255 -0.00045 -0.00010 0.00030 0.00020 2.72275 R56 2.87551 -0.00012 0.00009 -0.00002 0.00008 2.87559 R57 2.07767 0.00007 -0.00002 -0.00005 -0.00006 2.07761 R58 2.90839 0.00029 -0.00003 -0.00019 -0.00023 2.90816 R59 2.69358 -0.00054 0.00016 0.00043 0.00059 2.69416 R60 2.06967 0.00014 0.00003 -0.00010 -0.00006 2.06961 R61 2.92520 0.00051 0.00001 -0.00014 -0.00014 2.92506 R62 2.86329 -0.00066 0.00000 -0.00004 -0.00004 2.86326 R63 2.07023 -0.00039 0.00007 0.00048 0.00055 2.07079 R64 2.89144 0.00075 -0.00000 0.00034 0.00034 2.89178 R65 2.72132 0.00090 0.00001 0.00118 0.00119 2.72251 R66 2.06564 -0.00029 -0.00001 0.00005 0.00003 2.06567 R67 1.83791 0.00010 -0.00002 -0.00014 -0.00015 1.83776 R68 1.83025 -0.00009 0.00009 0.00027 0.00036 1.83061 R69 1.83381 -0.00002 0.00028 0.00074 0.00102 1.83483 R70 2.64525 -0.00045 0.00027 0.00002 0.00030 2.64555 R71 2.67860 -0.00134 0.00014 0.00073 0.00087 2.67947 R72 2.07992 0.00025 -0.00008 -0.00039 -0.00047 2.07946 R73 2.07760 -0.00013 0.00001 0.00012 0.00013 2.07773 R74 2.89515 0.00058 0.00004 -0.00015 -0.00011 2.89504 R75 2.67824 -0.00328 -0.00010 0.00077 0.00067 2.67891 R76 2.08020 -0.00080 -0.00014 0.00042 0.00029 2.08049 R77 1.83626 -0.00016 -0.00004 0.00000 -0.00003 1.83623 R78 2.67038 -0.00156 0.00012 -0.00040 -0.00028 2.67010 R79 2.08863 0.00038 -0.00008 -0.00026 -0.00034 2.08830 R80 2.71574 -0.00147 0.00003 0.00076 0.00079 2.71652 R81 2.07664 0.00028 0.00005 -0.00022 -0.00017 2.07647 R82 2.07149 0.00016 -0.00003 -0.00014 -0.00018 2.07131 R83 1.83885 -0.00090 -0.00006 0.00013 0.00006 1.83891 R84 2.68693 0.00057 -0.00030 -0.00056 -0.00087 2.68607 R85 2.07493 -0.00035 -0.00003 0.00026 0.00023 2.07516 R86 1.85290 -0.00049 -0.00003 -0.00008 -0.00012 1.85279 R87 1.83171 0.00240 0.00006 -0.00062 -0.00056 1.83115 R88 1.85139 0.00012 -0.00033 0.00051 0.00018 1.85157 R89 1.83101 -0.00016 -0.00002 0.00002 0.00000 1.83101 R90 1.83481 -0.00030 -0.00003 0.00010 0.00007 1.83488 A1 1.81720 0.00324 -0.00054 -0.00084 -0.00138 1.81582 A2 1.97632 -0.00013 -0.00027 -0.00096 -0.00124 1.97508 A3 1.93026 -0.00022 0.00058 0.00096 0.00155 1.93181 A4 1.94066 -0.00246 -0.00003 0.00038 0.00035 1.94101 A5 1.91128 0.00012 -0.00003 -0.00035 -0.00038 1.91090 A6 1.88741 -0.00048 0.00028 0.00077 0.00105 1.88846 A7 2.00429 -0.00095 0.00047 0.00177 0.00223 2.00652 A8 1.99259 0.00017 0.00077 0.00190 0.00267 1.99526 A9 1.88559 0.00060 -0.00067 -0.00152 -0.00220 1.88339 A10 1.76439 -0.00096 0.00005 0.00001 0.00005 1.76444 A11 1.90006 -0.00006 -0.00003 -0.00068 -0.00071 1.89936 A12 1.91290 0.00120 -0.00059 -0.00157 -0.00216 1.91073 A13 2.06750 -0.00673 -0.00026 -0.00106 -0.00132 2.06618 A14 1.99182 0.00002 0.00055 0.00152 0.00207 1.99389 A15 1.89018 -0.00046 0.00023 0.00024 0.00048 1.89066 A16 1.86844 0.00043 -0.00024 -0.00061 -0.00084 1.86759 A17 1.90292 -0.00045 -0.00022 -0.00097 -0.00119 1.90173 A18 1.88769 0.00053 -0.00074 -0.00087 -0.00160 1.88608 A19 1.92233 -0.00005 0.00043 0.00071 0.00114 1.92346 A20 2.05594 0.00108 -0.00020 -0.00098 -0.00119 2.05476 A21 1.99769 0.00211 -0.00102 -0.00086 -0.00188 1.99582 A22 1.87933 0.00080 -0.00033 0.00015 -0.00018 1.87914 A23 1.88959 -0.00232 0.00038 -0.00043 -0.00005 1.88955 A24 1.92985 -0.00152 0.00012 0.00017 0.00028 1.93013 A25 1.87941 0.00064 0.00067 0.00063 0.00131 1.88072 A26 1.88479 0.00017 0.00025 0.00039 0.00064 1.88543 A27 1.81539 0.00229 0.00030 0.00063 0.00093 1.81632 A28 1.97301 -0.00120 0.00008 0.00006 0.00014 1.97315 A29 1.92421 -0.00045 0.00004 -0.00042 -0.00038 1.92383 A30 1.93694 -0.00033 -0.00042 -0.00062 -0.00105 1.93589 A31 1.92204 0.00007 -0.00006 0.00012 0.00006 1.92211 A32 1.89170 -0.00031 0.00007 0.00022 0.00029 1.89199 A33 1.93021 0.00045 -0.00036 0.00105 0.00068 1.93089 A34 1.91355 0.00009 -0.00062 -0.00075 -0.00137 1.91217 A35 1.91094 -0.00060 0.00036 -0.00032 0.00005 1.91098 A36 1.96873 -0.00058 0.00037 0.00057 0.00095 1.96968 A37 1.88641 0.00019 0.00035 -0.00022 0.00014 1.88655 A38 1.85163 0.00044 -0.00007 -0.00040 -0.00047 1.85115 A39 1.83179 0.00001 -0.00123 -0.00107 -0.00230 1.82949 A40 1.91268 -0.00083 -0.00065 -0.00075 -0.00140 1.91128 A41 1.98720 0.00399 0.00003 -0.00070 -0.00067 1.98653 A42 1.84233 -0.00035 0.00017 0.00058 0.00075 1.84308 A43 1.85157 -0.00329 -0.00017 0.00109 0.00093 1.85250 A44 1.95765 0.00042 0.00044 0.00030 0.00074 1.95839 A45 1.91490 0.00019 0.00020 -0.00056 -0.00036 1.91453 A46 2.04273 -0.00475 -0.00081 -0.00238 -0.00319 2.03954 A47 2.03550 -0.00063 -0.00086 -0.00144 -0.00230 2.03320 A48 1.92941 0.00021 -0.00037 0.00000 -0.00038 1.92903 A49 1.92598 -0.00041 0.00014 -0.00041 -0.00027 1.92571 A50 1.86963 0.00015 0.00013 -0.00003 0.00011 1.86974 A51 1.92433 0.00095 -0.00018 -0.00040 -0.00059 1.92374 A52 1.89109 -0.00082 0.00035 0.00064 0.00099 1.89208 A53 1.92237 -0.00012 -0.00005 0.00023 0.00018 1.92255 A54 1.84128 -0.00046 -0.00017 0.00042 0.00026 1.84153 A55 2.04141 0.00576 0.00027 -0.00155 -0.00128 2.04014 A56 1.99321 0.00074 -0.00111 -0.00069 -0.00180 1.99141 A57 1.87417 0.00031 0.00122 0.00025 0.00147 1.87565 A58 1.93371 -0.00104 0.00041 0.00106 0.00146 1.93518 A59 1.91380 0.00022 -0.00024 0.00111 0.00086 1.91467 A60 1.81994 -0.00044 0.00009 -0.00101 -0.00093 1.81902 A61 1.92940 0.00020 -0.00043 -0.00076 -0.00119 1.92821 A62 1.96044 0.00051 -0.00003 0.00004 0.00001 1.96045 A63 1.94995 -0.00284 -0.00034 0.00036 0.00003 1.94998 A64 1.83542 0.00104 -0.00015 -0.00000 -0.00016 1.83526 A65 1.97790 0.00267 0.00016 0.00058 0.00074 1.97865 A66 1.85522 -0.00114 0.00026 -0.00050 -0.00024 1.85497 A67 1.87419 -0.00032 0.00012 -0.00062 -0.00050 1.87369 A68 1.92668 -0.00038 0.00025 0.00052 0.00077 1.92744 A69 1.88699 -0.00002 0.00012 0.00028 0.00041 1.88740 A70 1.88119 0.00029 -0.00023 -0.00057 -0.00079 1.88040 A71 1.95630 0.00005 0.00022 0.00067 0.00089 1.95719 A72 1.88036 0.00023 -0.00025 -0.00088 -0.00112 1.87924 A73 1.93116 -0.00016 -0.00014 -0.00008 -0.00021 1.93095 A74 1.84026 -0.00007 0.00010 0.00023 0.00033 1.84059 A75 1.86390 -0.00158 -0.00014 0.00121 0.00107 1.86497 A76 1.92840 0.00149 0.00010 -0.00071 -0.00061 1.92778 A77 1.91044 0.00009 0.00003 -0.00003 0.00000 1.91045 A78 1.93034 -0.00070 0.00038 -0.00038 -0.00000 1.93033 A79 1.89664 0.00117 -0.00012 -0.00012 -0.00024 1.89640 A80 1.93258 -0.00049 -0.00025 0.00008 -0.00017 1.93241 A81 2.03064 0.00014 -0.00110 0.00169 0.00058 2.03122 A82 1.88637 0.00028 0.00122 -0.00031 0.00090 1.88726 A83 1.92408 -0.00023 -0.00031 -0.00086 -0.00116 1.92292 A84 1.86922 -0.00001 -0.00033 0.00075 0.00043 1.86964 A85 1.95143 0.00024 -0.00023 0.00039 0.00016 1.95160 A86 1.89911 -0.00008 -0.00037 -0.00026 -0.00062 1.89849 A87 1.93117 -0.00019 0.00003 0.00029 0.00032 1.93149 A88 1.87835 -0.00038 0.00008 -0.00018 -0.00010 1.87825 A89 1.94550 -0.00037 0.00065 0.00110 0.00176 1.94725 A90 1.95059 0.00043 -0.00003 0.00001 -0.00002 1.95057 A91 1.86245 0.00063 -0.00062 -0.00202 -0.00264 1.85981 A92 1.90900 -0.00021 0.00003 0.00107 0.00110 1.91010 A93 1.91522 -0.00010 -0.00014 -0.00007 -0.00022 1.91500 A94 1.88995 -0.00325 -0.00075 0.00104 0.00029 1.89023 A95 1.91560 0.00017 0.00020 -0.00067 -0.00047 1.91513 A96 1.91688 0.00137 -0.00014 0.00140 0.00126 1.91814 A97 1.95035 0.00144 -0.00010 0.00090 0.00079 1.95114 A98 1.91116 0.00041 0.00101 -0.00129 -0.00029 1.91087 A99 1.87995 -0.00007 -0.00020 -0.00136 -0.00155 1.87840 A100 1.84253 0.00040 0.00030 0.00032 0.00062 1.84315 A101 1.91595 0.00028 0.00039 -0.00066 -0.00027 1.91567 A102 1.99089 0.00251 -0.00037 -0.00035 -0.00073 1.99017 A103 1.88999 -0.00089 -0.00009 0.00023 0.00014 1.89013 A104 1.86845 -0.00160 0.00001 0.00023 0.00024 1.86869 A105 1.91121 0.00027 -0.00001 0.00039 0.00038 1.91159 A106 1.88628 -0.00062 0.00009 0.00020 0.00029 1.88657 A107 1.94107 0.00006 -0.00020 0.00119 0.00099 1.94205 A108 1.95561 0.00109 -0.00004 -0.00087 -0.00092 1.95469 A109 1.88874 -0.00028 0.00010 0.00053 0.00063 1.88937 A110 1.94736 -0.00090 0.00012 -0.00034 -0.00021 1.94714 A111 1.89209 0.00025 0.00005 -0.00100 -0.00095 1.89115 A112 1.83385 -0.00024 -0.00001 0.00044 0.00044 1.83428 A113 1.93230 0.00051 -0.00036 -0.00083 -0.00119 1.93111 A114 1.86586 -0.00165 0.00005 0.00022 0.00027 1.86613 A115 1.92386 0.00048 -0.00003 0.00026 0.00023 1.92410 A116 1.92523 0.00127 0.00013 -0.00003 0.00010 1.92533 A117 1.90333 -0.00045 0.00044 0.00028 0.00071 1.90405 A118 1.91310 -0.00017 -0.00024 0.00010 -0.00014 1.91296 A119 1.91115 -0.00105 0.00041 -0.00039 0.00001 1.91116 A120 1.93129 -0.00023 -0.00052 -0.00058 -0.00109 1.93020 A121 1.89503 0.00030 0.00021 -0.00037 -0.00015 1.89488 A122 1.97807 0.00141 -0.00037 0.00025 -0.00011 1.97796 A123 1.90833 0.00037 0.00032 0.00000 0.00033 1.90866 A124 1.83711 -0.00079 -0.00005 0.00111 0.00106 1.83818 A125 1.83714 -0.00018 -0.00014 0.00048 0.00034 1.83748 A126 1.90160 0.00027 0.00011 0.00025 0.00036 1.90196 A127 1.95050 0.00359 -0.00076 0.00173 0.00098 1.95148 A128 2.02342 0.00035 0.00003 0.00070 0.00073 2.02416 A129 1.91225 0.00101 -0.00014 -0.00023 -0.00037 1.91188 A130 1.88081 -0.00122 0.00027 0.00166 0.00193 1.88274 A131 1.89605 0.00014 0.00002 -0.00058 -0.00056 1.89549 A132 1.94152 -0.00017 -0.00010 -0.00058 -0.00067 1.94085 A133 1.95271 0.00003 -0.00001 -0.00029 -0.00030 1.95241 A134 1.87843 0.00014 -0.00003 0.00009 0.00006 1.87849 A135 1.93814 -0.00063 -0.00036 0.00115 0.00080 1.93893 A136 1.94791 0.00202 0.00052 -0.00261 -0.00209 1.94582 A137 1.89455 -0.00011 0.00019 -0.00004 0.00015 1.89470 A138 1.95238 -0.00171 -0.00016 0.00142 0.00126 1.95364 A139 1.85151 0.00131 0.00042 -0.00193 -0.00150 1.85000 A140 1.87472 -0.00090 -0.00062 0.00205 0.00143 1.87615 A141 1.88436 -0.00038 -0.00000 -0.00017 -0.00017 1.88419 A142 1.88556 -0.00035 0.00078 -0.00128 -0.00050 1.88505 A143 1.94940 -0.00079 0.00047 0.00060 0.00107 1.95047 A144 1.88092 0.00006 -0.00034 -0.00019 -0.00053 1.88038 A145 1.98498 0.00134 -0.00022 0.00133 0.00111 1.98609 A146 1.88360 -0.00005 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-0.00051 0.00122 -0.00326 -0.00204 -1.17670 D251 2.93339 0.00005 0.00135 -0.00453 -0.00318 2.93021 D252 0.85792 -0.00027 0.00111 -0.00438 -0.00328 0.85465 D253 1.60986 -0.00185 -0.00696 0.02629 0.01933 1.62919 D254 -0.57371 -0.00126 -0.00677 0.02569 0.01892 -0.55478 D255 -2.59865 -0.00137 -0.00682 0.02602 0.01919 -2.57945 D256 1.91693 -0.00053 -0.00954 -0.00044 -0.00998 1.90695 D257 -0.22292 -0.00047 -0.01077 -0.00021 -0.01098 -0.23390 D258 -2.30670 -0.00105 -0.01021 -0.00050 -0.01071 -2.31741 D259 -2.93883 0.00027 -0.00987 0.00668 -0.00319 -2.94202 D260 -0.83788 -0.00082 -0.00994 0.00719 -0.00275 -0.84063 D261 1.26767 0.00040 -0.00985 0.00673 -0.00312 1.26455 D262 1.03840 0.00021 0.00160 -0.00557 -0.00397 1.03443 D263 -3.07895 0.00036 0.00138 -0.00464 -0.00326 -3.08221 D264 -1.00271 0.00043 0.00147 -0.00473 -0.00326 -1.00597 Item Value Threshold Converged? Maximum Force 0.006733 0.002500 NO RMS Force 0.001064 0.001667 YES Maximum Displacement 0.106243 0.010000 NO RMS Displacement 0.022522 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084309 0.753385 1.601869 2 6 0 -0.737320 -0.556062 1.492121 3 8 0 0.874938 0.770367 0.402185 4 6 0 -0.792412 2.009488 1.707234 5 8 0 -1.986048 -0.552103 2.209705 6 6 0 -0.051575 -1.784307 2.100304 7 6 0 1.919072 1.691106 0.308945 8 6 0 -2.072167 1.815771 2.523431 9 8 0 -0.013963 3.053227 2.303222 10 6 0 -2.816880 0.567014 2.066229 11 8 0 1.273019 -2.004922 1.637171 12 8 0 2.933796 0.993161 -0.413721 13 6 0 1.512470 3.002239 -0.428821 14 8 0 -2.870117 2.995562 2.447530 15 8 0 -3.220068 0.816012 0.722125 16 6 0 1.521682 -3.217402 0.991852 17 6 0 4.176266 1.681295 -0.595926 18 6 0 2.668848 3.516840 -1.282200 19 8 0 0.363580 2.777680 -1.240317 20 6 0 -4.030686 -0.187922 0.090258 21 8 0 1.240376 -3.201913 -0.399072 22 6 0 3.000993 -3.564770 1.217213 23 6 0 4.000713 3.212660 -0.611386 24 6 0 5.238197 1.202911 0.393309 25 8 0 2.479922 4.907978 -1.489689 26 6 0 -3.769264 -0.084999 -1.424020 27 6 0 -5.515766 0.048843 0.399361 28 6 0 2.031533 -2.302310 -1.203177 29 6 0 3.848718 -2.529541 0.484478 30 8 0 3.288865 -3.595698 2.599024 31 8 0 5.009108 3.849425 -1.400161 32 8 0 5.729015 -0.057314 -0.052260 33 8 0 -4.643632 -0.985430 -2.131594 34 6 0 -2.345100 -0.432693 -1.831976 35 6 0 -6.416171 -0.854934 -0.461319 36 8 0 -5.801877 -0.096739 1.788439 37 6 0 3.541438 -2.585435 -1.013576 38 6 0 1.630432 -2.532010 -2.646124 39 8 0 5.245302 -2.711925 0.787603 40 6 0 -6.015782 -0.785926 -1.938452 41 8 0 -1.996943 -1.701804 -1.304119 42 8 0 -7.788280 -0.554356 -0.269970 43 8 0 4.338906 -1.716692 -1.791890 44 8 0 0.329198 -1.969236 -2.883914 45 8 0 -6.476865 0.470008 -2.418479 46 1 0 0.748202 0.723218 2.478481 47 1 0 -0.939080 -0.738023 0.435390 48 1 0 -1.079095 2.286838 0.686391 49 1 0 -0.682879 -2.655163 1.891343 50 1 0 -0.007597 -1.649932 3.189148 51 1 0 2.284260 1.956696 1.315155 52 1 0 -1.815959 1.690910 3.580178 53 1 0 -0.628891 3.802487 2.392561 54 1 0 -3.695045 0.361640 2.681786 55 1 0 1.290638 3.750648 0.341305 56 1 0 -3.354330 2.928698 1.605479 57 1 0 0.876476 -4.010808 1.388453 58 1 0 4.514553 1.400719 -1.599620 59 1 0 2.645714 2.974468 -2.241216 60 1 0 0.204689 3.617689 -1.702466 61 1 0 -3.716658 -1.179929 0.433516 62 1 0 3.175749 -4.555167 0.760332 63 1 0 4.003410 3.634476 0.406712 64 1 0 4.804687 1.138706 1.400305 65 1 0 6.068758 1.928331 0.432748 66 1 0 3.300026 5.224129 -1.906303 67 1 0 -3.972272 0.948322 -1.739872 68 1 0 -5.752267 1.092708 0.167293 69 1 0 1.824009 -1.262942 -0.924872 70 1 0 3.596768 -1.537914 0.869287 71 1 0 4.255531 -3.509583 2.661416 72 1 0 5.816018 3.934421 -0.870928 73 1 0 5.934511 -0.647606 0.690756 74 1 0 -2.299194 -0.432746 -2.931420 75 1 0 -1.673475 0.359305 -1.470687 76 1 0 -6.260254 -1.900328 -0.153212 77 1 0 -5.797856 -1.045716 1.997267 78 1 0 3.737248 -3.615528 -1.362525 79 1 0 1.626328 -3.611491 -2.851329 80 1 0 2.369468 -2.043579 -3.291628 81 1 0 5.578335 -3.427838 0.218830 82 1 0 -6.498522 -1.599434 -2.496170 83 1 0 -1.115380 -1.930731 -1.667064 84 1 0 -8.044044 0.083886 -0.952758 85 1 0 4.795241 -1.084448 -1.198549 86 1 0 0.025096 -2.286126 -3.747585 87 1 0 -6.278075 0.505014 -3.368245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1019670 0.0470928 0.0410010 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.9052393525 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33462527 A.U. after 15 cycles Convg = 0.2849D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007279219 RMS 0.001149195 Step number 109 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.87D-01 RLast= 1.44D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00040 0.00093 0.00180 0.00202 0.00261 Eigenvalues --- 0.00314 0.00335 0.00404 0.00430 0.00449 Eigenvalues --- 0.00524 0.00542 0.00593 0.00641 0.00681 Eigenvalues --- 0.00777 0.00798 0.00908 0.00991 0.01007 Eigenvalues --- 0.01115 0.01139 0.01176 0.01276 0.01330 Eigenvalues --- 0.01396 0.01457 0.01510 0.01599 0.01672 Eigenvalues --- 0.02161 0.02423 0.02538 0.02668 0.02862 Eigenvalues --- 0.03004 0.03062 0.03091 0.03257 0.03373 Eigenvalues --- 0.03424 0.03838 0.04255 0.04320 0.04376 Eigenvalues --- 0.04494 0.04511 0.04531 0.04623 0.04653 Eigenvalues --- 0.04675 0.04774 0.04794 0.04839 0.04904 Eigenvalues --- 0.04948 0.04971 0.05060 0.05100 0.05194 Eigenvalues --- 0.05246 0.05281 0.05307 0.05454 0.05518 Eigenvalues --- 0.05613 0.05647 0.05759 0.05811 0.05878 Eigenvalues --- 0.05952 0.05973 0.06047 0.06119 0.06201 Eigenvalues --- 0.06294 0.06353 0.06437 0.06493 0.06559 Eigenvalues --- 0.06684 0.06727 0.06822 0.06916 0.06975 Eigenvalues --- 0.07066 0.07136 0.07163 0.07244 0.07283 Eigenvalues --- 0.07366 0.07528 0.07579 0.07702 0.08139 Eigenvalues --- 0.08248 0.08658 0.08942 0.09081 0.09367 Eigenvalues --- 0.09714 0.10164 0.10410 0.10653 0.10937 Eigenvalues --- 0.11138 0.11270 0.11384 0.11499 0.11689 Eigenvalues --- 0.11855 0.12476 0.13247 0.13347 0.13770 Eigenvalues --- 0.13858 0.14004 0.14481 0.14926 0.15301 Eigenvalues --- 0.15874 0.15985 0.16011 0.16033 0.16040 Eigenvalues --- 0.16098 0.16127 0.16171 0.16323 0.16415 Eigenvalues --- 0.16561 0.16610 0.16746 0.16947 0.17065 Eigenvalues --- 0.17324 0.17573 0.17791 0.17968 0.18553 Eigenvalues --- 0.18780 0.19037 0.19355 0.19642 0.19979 Eigenvalues --- 0.20014 0.20126 0.20436 0.20857 0.21092 Eigenvalues --- 0.21609 0.21917 0.22323 0.22387 0.23527 Eigenvalues --- 0.23977 0.24523 0.25326 0.25674 0.26065 Eigenvalues --- 0.26205 0.26346 0.26698 0.26938 0.27086 Eigenvalues --- 0.27130 0.27230 0.27286 0.27785 0.27811 Eigenvalues --- 0.28043 0.28193 0.28536 0.28691 0.29084 Eigenvalues --- 0.29615 0.31274 0.32209 0.33832 0.33909 Eigenvalues --- 0.34156 0.34192 0.34235 0.34262 0.34287 Eigenvalues --- 0.34292 0.34313 0.34323 0.34369 0.34394 Eigenvalues --- 0.34402 0.34426 0.34432 0.34445 0.34485 Eigenvalues --- 0.34546 0.34578 0.34605 0.34621 0.34652 Eigenvalues --- 0.34721 0.34740 0.34798 0.34851 0.34908 Eigenvalues --- 0.35172 0.35684 0.36319 0.36991 0.37531 Eigenvalues --- 0.37943 0.38093 0.38436 0.38691 0.38933 Eigenvalues --- 0.39289 0.39376 0.40081 0.40421 0.40889 Eigenvalues --- 0.41096 0.41202 0.41270 0.41437 0.41786 Eigenvalues --- 0.41991 0.42109 0.42217 0.42593 0.42901 Eigenvalues --- 0.43020 0.44728 0.45504 0.48949 0.49576 Eigenvalues --- 0.51034 0.51054 0.51150 0.51205 0.51263 Eigenvalues --- 0.51326 0.51386 0.51421 0.51432 0.51490 Eigenvalues --- 0.51695 0.52007 0.53394 0.57124 0.62278 Eigenvalues --- 0.73777 1.66664 3.96998 5.51880 52.05394 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.97169 0.39060 -0.36229 Cosine: 0.998 > 0.840 Length: 0.855 GDIIS step was calculated using 3 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.00580164 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00003586 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92863 0.00130 0.00005 -0.00003 0.00002 2.92865 R2 2.71531 -0.00095 0.00007 0.00018 0.00025 2.71556 R3 2.90154 0.00077 -0.00008 0.00008 0.00001 2.90154 R4 2.07880 0.00044 -0.00002 -0.00004 -0.00006 2.07873 R5 2.72164 -0.00047 -0.00002 -0.00007 -0.00009 2.72155 R6 2.89611 0.00095 -0.00001 0.00001 -0.00000 2.89610 R7 2.06188 0.00027 -0.00000 -0.00005 -0.00006 2.06182 R8 2.63661 -0.00029 -0.00003 0.00023 0.00019 2.63680 R9 2.89164 -0.00061 -0.00002 0.00017 0.00015 2.89179 R10 2.70605 -0.00001 -0.00008 -0.00009 -0.00017 2.70588 R11 2.07115 0.00031 0.00004 -0.00002 0.00002 2.07118 R12 2.64784 0.00145 0.00002 0.00003 0.00005 2.64789 R13 2.68428 -0.00099 0.00008 0.00012 0.00020 2.68448 R14 2.07061 0.00018 -0.00003 -0.00004 -0.00007 2.07054 R15 2.07489 0.00006 0.00002 0.00002 0.00004 2.07493 R16 2.69843 0.00075 -0.00003 -0.00009 -0.00012 2.69831 R17 2.94500 0.00032 -0.00006 -0.00015 -0.00021 2.94479 R18 2.08415 -0.00040 -0.00001 -0.00001 -0.00002 2.08414 R19 2.88022 -0.00181 -0.00003 -0.00001 -0.00004 2.88018 R20 2.69536 -0.00060 0.00006 0.00007 0.00013 2.69549 R21 2.06832 0.00026 -0.00003 -0.00000 -0.00003 2.06828 R22 1.83946 -0.00014 0.00008 0.00004 0.00012 1.83958 R23 2.69322 0.00052 0.00003 -0.00014 -0.00011 2.69312 R24 2.06341 -0.00037 -0.00001 0.00004 0.00004 2.06345 R25 2.63776 0.00260 -0.00006 -0.00052 -0.00059 2.63717 R26 2.70598 0.00093 0.00001 0.00021 0.00022 2.70620 R27 2.88472 0.00073 0.00006 -0.00003 0.00003 2.88475 R28 2.69172 -0.00025 -0.00002 0.00011 0.00009 2.69181 R29 2.07218 0.00031 0.00005 -0.00004 0.00001 2.07219 R30 1.83992 -0.00015 0.00001 -0.00001 0.00001 1.83993 R31 2.71506 0.00047 -0.00003 0.00009 0.00007 2.71512 R32 2.68184 -0.00237 0.00005 0.00029 0.00034 2.68218 R33 2.90294 0.00019 -0.00013 -0.00006 -0.00019 2.90275 R34 2.07274 -0.00025 -0.00001 0.00005 0.00004 2.07279 R35 2.91296 -0.00051 0.00006 -0.00012 -0.00006 2.91290 R36 2.88772 -0.00031 -0.00008 0.00028 0.00020 2.88792 R37 2.07058 0.00037 0.00001 0.00001 0.00002 2.07060 R38 2.87610 0.00075 0.00004 -0.00018 -0.00014 2.87596 R39 2.68182 0.00025 -0.00004 -0.00000 -0.00005 2.68177 R40 2.08249 -0.00032 0.00001 0.00005 0.00006 2.08255 R41 1.83648 -0.00015 0.00001 -0.00002 -0.00002 1.83647 R42 2.91041 0.00148 0.00011 -0.00008 0.00003 2.91044 R43 2.90125 0.00171 -0.00003 -0.00019 -0.00022 2.90103 R44 2.07054 0.00016 0.00000 -0.00002 -0.00002 2.07052 R45 2.72658 -0.00178 -0.00004 0.00002 -0.00002 2.72656 R46 2.88283 0.00106 -0.00002 -0.00008 -0.00010 2.88273 R47 2.66795 0.00000 0.00008 -0.00002 0.00005 2.66800 R48 2.08741 -0.00013 -0.00000 -0.00004 -0.00004 2.08737 R49 2.70204 -0.00008 -0.00004 -0.00019 -0.00023 2.70181 R50 2.08253 -0.00030 0.00002 0.00009 0.00010 2.08263 R51 2.69085 0.00038 -0.00025 -0.00000 -0.00026 2.69060 R52 2.07534 0.00007 0.00009 -0.00004 0.00005 2.07539 R53 2.08523 -0.00061 0.00006 0.00005 0.00010 2.08534 R54 1.83808 -0.00003 -0.00000 -0.00003 -0.00003 1.83805 R55 2.72275 -0.00050 -0.00005 -0.00005 -0.00009 2.72266 R56 2.87559 -0.00002 0.00004 -0.00004 0.00000 2.87559 R57 2.07761 0.00008 -0.00001 -0.00003 -0.00003 2.07758 R58 2.90816 0.00027 -0.00001 0.00012 0.00012 2.90828 R59 2.69416 -0.00069 0.00005 0.00015 0.00020 2.69437 R60 2.06961 0.00014 0.00002 -0.00008 -0.00007 2.06954 R61 2.92506 0.00051 0.00001 -0.00003 -0.00002 2.92504 R62 2.86326 -0.00077 0.00000 -0.00001 -0.00001 2.86325 R63 2.07079 -0.00044 0.00002 0.00002 0.00004 2.07082 R64 2.89178 0.00092 -0.00001 0.00006 0.00005 2.89183 R65 2.72251 0.00099 -0.00003 0.00063 0.00060 2.72312 R66 2.06567 -0.00027 -0.00001 0.00005 0.00004 2.06571 R67 1.83776 0.00013 -0.00000 -0.00006 -0.00006 1.83770 R68 1.83061 -0.00012 0.00003 0.00007 0.00010 1.83071 R69 1.83483 0.00012 0.00009 0.00038 0.00047 1.83530 R70 2.64555 -0.00056 0.00011 0.00009 0.00019 2.64574 R71 2.67947 -0.00145 0.00004 0.00017 0.00021 2.67968 R72 2.07946 0.00028 -0.00002 -0.00007 -0.00009 2.07937 R73 2.07773 -0.00016 0.00000 0.00003 0.00003 2.07776 R74 2.89504 0.00055 0.00002 -0.00007 -0.00005 2.89500 R75 2.67891 -0.00352 -0.00006 0.00007 0.00001 2.67893 R76 2.08049 -0.00082 -0.00007 0.00004 -0.00002 2.08047 R77 1.83623 -0.00016 -0.00001 0.00003 0.00001 1.83624 R78 2.67010 -0.00159 0.00006 -0.00004 0.00002 2.67012 R79 2.08830 0.00043 -0.00002 0.00010 0.00008 2.08838 R80 2.71652 -0.00153 -0.00001 0.00048 0.00047 2.71699 R81 2.07647 0.00031 0.00003 -0.00011 -0.00008 2.07639 R82 2.07131 0.00020 -0.00001 -0.00005 -0.00006 2.07125 R83 1.83891 -0.00094 -0.00003 0.00004 0.00001 1.83893 R84 2.68607 0.00073 -0.00010 -0.00019 -0.00029 2.68578 R85 2.07516 -0.00037 -0.00002 0.00006 0.00004 2.07520 R86 1.85279 -0.00053 -0.00001 0.00011 0.00010 1.85289 R87 1.83115 0.00260 0.00004 -0.00010 -0.00006 1.83109 R88 1.85157 0.00019 -0.00014 0.00018 0.00004 1.85161 R89 1.83101 -0.00018 -0.00001 0.00000 -0.00001 1.83101 R90 1.83488 -0.00032 -0.00002 0.00002 0.00000 1.83488 A1 1.81582 0.00344 -0.00019 -0.00012 -0.00031 1.81551 A2 1.97508 -0.00010 -0.00008 -0.00034 -0.00042 1.97466 A3 1.93181 -0.00028 0.00020 0.00025 0.00045 1.93226 A4 1.94101 -0.00251 -0.00002 0.00004 0.00001 1.94102 A5 1.91090 -0.00000 -0.00000 0.00001 0.00000 1.91090 A6 1.88846 -0.00048 0.00009 0.00017 0.00026 1.88872 A7 2.00652 -0.00101 0.00013 0.00003 0.00016 2.00668 A8 1.99526 -0.00014 0.00025 0.00073 0.00098 1.99624 A9 1.88339 0.00085 -0.00022 -0.00022 -0.00044 1.88295 A10 1.76444 -0.00065 0.00002 -0.00022 -0.00020 1.76424 A11 1.89936 -0.00025 0.00001 -0.00029 -0.00028 1.89907 A12 1.91073 0.00120 -0.00019 -0.00006 -0.00025 1.91049 A13 2.06618 -0.00728 -0.00007 -0.00002 -0.00009 2.06609 A14 1.99389 -0.00006 0.00017 0.00028 0.00045 1.99434 A15 1.89066 -0.00049 0.00008 0.00015 0.00023 1.89089 A16 1.86759 0.00047 -0.00008 -0.00008 -0.00015 1.86744 A17 1.90173 -0.00036 -0.00006 -0.00015 -0.00021 1.90151 A18 1.88608 0.00057 -0.00026 -0.00019 -0.00045 1.88564 A19 1.92346 -0.00012 0.00015 -0.00002 0.00013 1.92360 A20 2.05476 0.00115 -0.00005 -0.00042 -0.00047 2.05429 A21 1.99582 0.00096 -0.00037 0.00023 -0.00015 1.99567 A22 1.87914 0.00118 -0.00013 -0.00014 -0.00028 1.87886 A23 1.88955 -0.00213 0.00016 -0.00014 0.00002 1.88956 A24 1.93013 -0.00144 0.00004 -0.00043 -0.00039 1.92975 A25 1.88072 0.00127 0.00025 0.00026 0.00051 1.88123 A26 1.88543 0.00007 0.00009 0.00024 0.00032 1.88575 A27 1.81632 0.00237 0.00010 -0.00029 -0.00019 1.81613 A28 1.97315 -0.00124 0.00003 -0.00020 -0.00017 1.97298 A29 1.92383 -0.00047 0.00003 -0.00001 0.00002 1.92385 A30 1.93589 -0.00023 -0.00015 0.00027 0.00012 1.93600 A31 1.92211 -0.00004 -0.00003 0.00010 0.00007 1.92218 A32 1.89199 -0.00031 0.00002 0.00013 0.00015 1.89214 A33 1.93089 0.00043 -0.00017 0.00037 0.00020 1.93109 A34 1.91217 0.00021 -0.00022 -0.00005 -0.00027 1.91190 A35 1.91098 -0.00064 0.00015 -0.00015 0.00000 1.91098 A36 1.96968 -0.00067 0.00013 0.00006 0.00019 1.96987 A37 1.88655 0.00019 0.00015 -0.00020 -0.00005 1.88650 A38 1.85115 0.00047 -0.00002 -0.00006 -0.00008 1.85107 A39 1.82949 0.00047 -0.00045 -0.00017 -0.00062 1.82887 A40 1.91128 -0.00085 -0.00023 -0.00016 -0.00039 1.91089 A41 1.98653 0.00440 0.00003 0.00000 0.00003 1.98656 A42 1.84308 -0.00051 0.00005 -0.00014 -0.00009 1.84299 A43 1.85250 -0.00363 -0.00010 0.00031 0.00021 1.85271 A44 1.95839 0.00050 0.00016 -0.00002 0.00015 1.95854 A45 1.91453 0.00025 0.00009 -0.00001 0.00008 1.91462 A46 2.03954 -0.00529 -0.00025 0.00019 -0.00007 2.03948 A47 2.03320 -0.00076 -0.00030 0.00018 -0.00012 2.03308 A48 1.92903 0.00019 -0.00015 0.00025 0.00010 1.92913 A49 1.92571 -0.00046 0.00006 -0.00011 -0.00005 1.92566 A50 1.86974 0.00019 0.00005 -0.00012 -0.00007 1.86967 A51 1.92374 0.00106 -0.00006 -0.00007 -0.00013 1.92361 A52 1.89208 -0.00088 0.00012 -0.00000 0.00012 1.89220 A53 1.92255 -0.00013 -0.00003 0.00006 0.00004 1.92259 A54 1.84153 -0.00048 -0.00008 0.00008 0.00001 1.84154 A55 2.04014 0.00636 0.00015 -0.00004 0.00011 2.04025 A56 1.99141 0.00060 -0.00042 0.00034 -0.00008 1.99133 A57 1.87565 0.00031 0.00047 -0.00036 0.00011 1.87576 A58 1.93518 -0.00108 0.00013 0.00038 0.00051 1.93568 A59 1.91467 0.00037 -0.00013 -0.00004 -0.00017 1.91450 A60 1.81902 -0.00063 0.00006 -0.00025 -0.00019 1.81883 A61 1.92821 0.00044 -0.00015 -0.00006 -0.00021 1.92800 A62 1.96045 0.00056 -0.00001 0.00012 0.00010 1.96055 A63 1.94998 -0.00289 -0.00014 -0.00009 -0.00023 1.94975 A64 1.83526 0.00105 -0.00006 -0.00001 -0.00007 1.83519 A65 1.97865 0.00262 0.00005 0.00010 0.00015 1.97880 A66 1.85497 -0.00115 0.00011 -0.00012 -0.00001 1.85496 A67 1.87369 -0.00026 0.00007 -0.00002 0.00005 1.87373 A68 1.92744 -0.00046 0.00008 0.00010 0.00019 1.92763 A69 1.88740 0.00000 0.00004 -0.00001 0.00003 1.88742 A70 1.88040 0.00033 -0.00007 -0.00003 -0.00010 1.88030 A71 1.95719 0.00005 0.00007 0.00020 0.00026 1.95746 A72 1.87924 0.00026 -0.00007 -0.00027 -0.00034 1.87890 A73 1.93095 -0.00017 -0.00005 0.00000 -0.00005 1.93090 A74 1.84059 -0.00008 0.00003 0.00002 0.00005 1.84064 A75 1.86497 -0.00163 -0.00009 0.00011 0.00002 1.86499 A76 1.92778 0.00150 0.00006 -0.00015 -0.00009 1.92769 A77 1.91045 0.00009 0.00001 -0.00012 -0.00011 1.91034 A78 1.93033 -0.00077 0.00016 0.00039 0.00055 1.93088 A79 1.89640 0.00132 -0.00004 -0.00019 -0.00023 1.89617 A80 1.93241 -0.00054 -0.00010 -0.00004 -0.00014 1.93227 A81 2.03122 0.00026 -0.00048 -0.00027 -0.00076 2.03047 A82 1.88726 0.00008 0.00049 -0.00010 0.00038 1.88765 A83 1.92292 -0.00013 -0.00010 -0.00020 -0.00030 1.92263 A84 1.86964 -0.00000 -0.00015 0.00008 -0.00007 1.86957 A85 1.95160 0.00033 -0.00010 0.00013 0.00003 1.95163 A86 1.89849 -0.00004 -0.00014 -0.00008 -0.00022 1.89827 A87 1.93149 -0.00023 0.00000 0.00017 0.00018 1.93166 A88 1.87825 -0.00033 0.00004 -0.00005 -0.00002 1.87823 A89 1.94725 -0.00042 0.00022 0.00030 0.00053 1.94778 A90 1.95057 0.00042 -0.00001 -0.00004 -0.00005 1.95052 A91 1.85981 0.00070 -0.00019 -0.00055 -0.00074 1.85907 A92 1.91010 -0.00027 -0.00002 0.00023 0.00021 1.91031 A93 1.91500 -0.00008 -0.00005 0.00009 0.00004 1.91504 A94 1.89023 -0.00301 -0.00032 0.00096 0.00063 1.89087 A95 1.91513 0.00013 0.00010 -0.00023 -0.00014 1.91499 A96 1.91814 0.00130 -0.00009 0.00025 0.00016 1.91830 A97 1.95114 0.00135 -0.00007 0.00022 0.00015 1.95129 A98 1.91087 0.00032 0.00043 -0.00070 -0.00027 1.91061 A99 1.87840 -0.00002 -0.00004 -0.00051 -0.00055 1.87785 A100 1.84315 0.00042 0.00011 0.00020 0.00031 1.84345 A101 1.91567 0.00024 0.00017 -0.00013 0.00004 1.91571 A102 1.99017 0.00310 -0.00014 -0.00029 -0.00042 1.98974 A103 1.89013 -0.00107 -0.00004 0.00004 0.00000 1.89013 A104 1.86869 -0.00185 -0.00000 0.00006 0.00005 1.86874 A105 1.91159 0.00035 -0.00002 0.00015 0.00013 1.91172 A106 1.88657 -0.00082 0.00003 0.00018 0.00021 1.88678 A107 1.94205 0.00004 -0.00011 0.00057 0.00046 1.94251 A108 1.95469 0.00113 0.00001 -0.00030 -0.00029 1.95440 A109 1.88937 -0.00030 0.00002 0.00018 0.00021 1.88958 A110 1.94714 -0.00093 0.00006 -0.00008 -0.00002 1.94712 A111 1.89115 0.00031 0.00005 -0.00028 -0.00023 1.89092 A112 1.83428 -0.00027 -0.00002 -0.00014 -0.00016 1.83413 A113 1.93111 0.00054 -0.00012 -0.00026 -0.00038 1.93073 A114 1.86613 -0.00196 0.00001 0.00029 0.00030 1.86644 A115 1.92410 0.00056 -0.00002 0.00017 0.00016 1.92425 A116 1.92533 0.00169 0.00005 -0.00006 -0.00000 1.92532 A117 1.90405 -0.00056 0.00016 -0.00006 0.00010 1.90415 A118 1.91296 -0.00029 -0.00010 -0.00008 -0.00018 1.91278 A119 1.91116 -0.00108 0.00017 0.00010 0.00027 1.91143 A120 1.93020 -0.00022 -0.00019 -0.00056 -0.00075 1.92945 A121 1.89488 0.00031 0.00009 0.00019 0.00028 1.89516 A122 1.97796 0.00146 -0.00015 -0.00015 -0.00030 1.97766 A123 1.90866 0.00039 0.00013 0.00019 0.00032 1.90898 A124 1.83818 -0.00085 -0.00005 0.00026 0.00021 1.83839 A125 1.83748 -0.00016 -0.00007 0.00034 0.00027 1.83775 A126 1.90196 0.00029 0.00003 0.00013 0.00017 1.90212 A127 1.95148 0.00364 -0.00035 0.00022 -0.00013 1.95135 A128 2.02416 0.00039 -0.00001 -0.00003 -0.00004 2.02411 A129 1.91188 0.00145 -0.00005 -0.00006 -0.00011 1.91177 A130 1.88274 -0.00146 0.00006 0.00031 0.00037 1.88311 A131 1.89549 0.00007 0.00003 -0.00016 -0.00013 1.89535 A132 1.94085 -0.00029 -0.00002 0.00001 -0.00002 1.94083 A133 1.95241 -0.00005 0.00001 -0.00007 -0.00006 1.95235 A134 1.87849 0.00020 -0.00002 -0.00002 -0.00003 1.87846 A135 1.93893 -0.00067 -0.00017 0.00033 0.00016 1.93909 A136 1.94582 0.00215 0.00028 -0.00067 -0.00040 1.94542 A137 1.89470 -0.00013 0.00007 0.00008 0.00016 1.89485 A138 1.95364 -0.00183 -0.00010 0.00012 0.00001 1.95365 A139 1.85000 0.00140 0.00022 -0.00028 -0.00006 1.84994 A140 1.87615 -0.00094 -0.00030 0.00045 0.00015 1.87630 A141 1.88419 -0.00039 0.00000 -0.00018 -0.00018 1.88401 A142 1.88505 -0.00044 0.00034 -0.00022 0.00012 1.88517 A143 1.95047 -0.00094 0.00017 -0.00042 -0.00025 1.95022 A144 1.88038 0.00013 -0.00013 -0.00014 -0.00027 1.88011 A145 1.98609 0.00157 -0.00012 0.00058 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-0.00082 0.88891 D249 -1.18583 0.00099 0.00084 -0.00177 -0.00093 -1.18676 D250 -1.17670 -0.00055 0.00057 -0.00103 -0.00046 -1.17715 D251 2.93021 0.00006 0.00066 -0.00133 -0.00067 2.92954 D252 0.85465 -0.00026 0.00056 -0.00134 -0.00078 0.85387 D253 1.62919 -0.00193 -0.00348 0.00594 0.00246 1.63165 D254 -0.55478 -0.00131 -0.00338 0.00593 0.00254 -0.55224 D255 -2.57945 -0.00143 -0.00341 0.00593 0.00252 -2.57694 D256 1.90695 -0.00062 -0.00373 0.00731 0.00358 1.91054 D257 -0.23390 -0.00050 -0.00422 0.00750 0.00328 -0.23062 D258 -2.31741 -0.00116 -0.00399 0.00722 0.00323 -2.31418 D259 -2.94202 0.00033 -0.00406 0.00585 0.00179 -2.94022 D260 -0.84063 -0.00093 -0.00410 0.00601 0.00191 -0.83872 D261 1.26455 0.00049 -0.00405 0.00580 0.00174 1.26629 D262 1.03443 0.00018 0.00078 -0.00150 -0.00071 1.03372 D263 -3.08221 0.00040 0.00067 -0.00127 -0.00060 -3.08281 D264 -1.00597 0.00044 0.00071 -0.00128 -0.00057 -1.00654 Item Value Threshold Converged? Maximum Force 0.007279 0.002500 NO RMS Force 0.001149 0.001667 YES Maximum Displacement 0.025468 0.010000 NO RMS Displacement 0.005801 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085383 0.751681 1.602868 2 6 0 -0.737291 -0.557076 1.492607 3 8 0 0.875126 0.768660 0.402442 4 6 0 -0.790867 2.008034 1.709208 5 8 0 -1.985565 -0.552977 2.210887 6 6 0 -0.052904 -1.787312 2.098288 7 6 0 1.918075 1.690745 0.307731 8 6 0 -2.071331 1.814598 2.524508 9 8 0 -0.012495 3.051007 2.306415 10 6 0 -2.816293 0.566180 2.066851 11 8 0 1.273392 -2.005323 1.638480 12 8 0 2.932388 0.993893 -0.416440 13 6 0 1.508611 3.001194 -0.429435 14 8 0 -2.868533 2.994949 2.448140 15 8 0 -3.218737 0.815103 0.722571 16 6 0 1.527065 -3.219038 0.998124 17 6 0 4.173695 1.683750 -0.600963 18 6 0 2.663882 3.518987 -1.282415 19 8 0 0.360447 2.774258 -1.241384 20 6 0 -4.029724 -0.188420 0.090444 21 8 0 1.243838 -3.210710 -0.392656 22 6 0 3.008285 -3.558247 1.222695 23 6 0 3.996584 3.214931 -0.613382 24 6 0 5.238783 1.204515 0.384624 25 8 0 2.472986 4.910230 -1.487216 26 6 0 -3.767152 -0.086241 -1.423704 27 6 0 -5.514619 0.049218 0.399186 28 6 0 2.028803 -2.308944 -1.200376 29 6 0 3.850338 -2.522297 0.484570 30 8 0 3.297934 -3.582017 2.604305 31 8 0 5.002772 3.854758 -1.402278 32 8 0 5.732051 -0.053052 -0.065297 33 8 0 -4.642403 -0.985424 -2.131672 34 6 0 -2.343183 -0.436599 -1.830064 35 6 0 -6.416039 -0.852462 -0.462738 36 8 0 -5.801047 -0.097820 1.788155 37 6 0 3.540366 -2.584335 -1.012713 38 6 0 1.626403 -2.543743 -2.642135 39 8 0 5.248420 -2.699598 0.785305 40 6 0 -6.014463 -0.783633 -1.939531 41 8 0 -1.997629 -1.705858 -1.300562 42 8 0 -7.787598 -0.548848 -0.272180 43 8 0 4.331969 -1.714569 -1.795878 44 8 0 0.323261 -1.984903 -2.880262 45 8 0 -6.473175 0.472935 -2.419715 46 1 0 0.749943 0.720788 2.478907 47 1 0 -0.940124 -0.737325 0.435818 48 1 0 -1.077201 2.286268 0.688493 49 1 0 -0.682837 -2.657589 1.883052 50 1 0 -0.013064 -1.657396 3.187852 51 1 0 2.284428 1.956722 1.313405 52 1 0 -1.815928 1.689607 3.581415 53 1 0 -0.627618 3.800239 2.395362 54 1 0 -3.694755 0.360829 2.682029 55 1 0 1.284776 3.748629 0.341067 56 1 0 -3.351881 2.928666 1.605543 57 1 0 0.886499 -4.014272 1.398628 58 1 0 4.509432 1.405180 -1.606082 59 1 0 2.640872 2.978389 -2.242473 60 1 0 0.200798 3.613481 -1.704680 61 1 0 -3.716444 -1.180523 0.434077 62 1 0 3.187119 -4.549630 0.769597 63 1 0 3.999982 3.634823 0.405569 64 1 0 4.807459 1.136584 1.392342 65 1 0 6.067833 1.931694 0.424990 66 1 0 3.292518 5.228621 -1.903211 67 1 0 -3.968159 0.947355 -1.739880 68 1 0 -5.750299 1.093542 0.168514 69 1 0 1.816626 -1.269937 -0.924159 70 1 0 3.596021 -1.530245 0.866780 71 1 0 4.264643 -3.495698 2.665268 72 1 0 5.814629 3.927739 -0.878751 73 1 0 5.935471 -0.646836 0.675829 74 1 0 -2.295882 -0.437750 -2.929399 75 1 0 -1.670692 0.354644 -1.468683 76 1 0 -6.262556 -1.898332 -0.155067 77 1 0 -5.793493 -1.046869 1.996581 78 1 0 3.740035 -3.614814 -1.358454 79 1 0 1.624689 -3.623762 -2.844288 80 1 0 2.363190 -2.055159 -3.290038 81 1 0 5.583222 -3.413943 0.215587 82 1 0 -6.497966 -1.596372 -2.497755 83 1 0 -1.117544 -1.938126 -1.665105 84 1 0 -8.042230 0.088534 -0.956149 85 1 0 4.789409 -1.079690 -1.206177 86 1 0 0.018473 -2.306501 -3.741945 87 1 0 -6.273055 0.507961 -3.369201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1019478 0.0471065 0.0410130 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.1460219335 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33464059 A.U. after 10 cycles Convg = 0.1288D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007018657 RMS 0.001140234 Step number 110 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 4.51D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00032 0.00079 0.00188 0.00192 0.00259 Eigenvalues --- 0.00316 0.00345 0.00403 0.00442 0.00455 Eigenvalues --- 0.00528 0.00553 0.00620 0.00635 0.00677 Eigenvalues --- 0.00787 0.00792 0.00901 0.00990 0.01026 Eigenvalues --- 0.01107 0.01131 0.01177 0.01276 0.01337 Eigenvalues --- 0.01369 0.01451 0.01507 0.01536 0.01680 Eigenvalues --- 0.02173 0.02438 0.02541 0.02652 0.02851 Eigenvalues --- 0.03004 0.03063 0.03086 0.03249 0.03378 Eigenvalues --- 0.03421 0.03842 0.04249 0.04320 0.04377 Eigenvalues --- 0.04493 0.04510 0.04532 0.04620 0.04653 Eigenvalues --- 0.04671 0.04775 0.04801 0.04841 0.04904 Eigenvalues --- 0.04947 0.04975 0.05059 0.05098 0.05193 Eigenvalues --- 0.05248 0.05279 0.05306 0.05450 0.05515 Eigenvalues --- 0.05610 0.05648 0.05758 0.05815 0.05881 Eigenvalues --- 0.05956 0.05976 0.06046 0.06121 0.06189 Eigenvalues --- 0.06294 0.06353 0.06456 0.06494 0.06567 Eigenvalues --- 0.06688 0.06735 0.06830 0.06917 0.06975 Eigenvalues --- 0.07064 0.07141 0.07165 0.07239 0.07297 Eigenvalues --- 0.07367 0.07520 0.07614 0.07715 0.08124 Eigenvalues --- 0.08268 0.08654 0.08931 0.09079 0.09332 Eigenvalues --- 0.09750 0.10163 0.10422 0.10700 0.10939 Eigenvalues --- 0.11141 0.11275 0.11384 0.11569 0.11692 Eigenvalues --- 0.11906 0.12517 0.13254 0.13354 0.13774 Eigenvalues --- 0.13856 0.14000 0.14516 0.14926 0.15299 Eigenvalues --- 0.15879 0.15985 0.16012 0.16035 0.16039 Eigenvalues --- 0.16099 0.16132 0.16175 0.16316 0.16419 Eigenvalues --- 0.16559 0.16631 0.16766 0.16934 0.17058 Eigenvalues --- 0.17367 0.17567 0.17815 0.17974 0.18560 Eigenvalues --- 0.18790 0.19041 0.19363 0.19650 0.19976 Eigenvalues --- 0.20070 0.20109 0.20422 0.21029 0.21073 Eigenvalues --- 0.21614 0.22074 0.22326 0.22373 0.23504 Eigenvalues --- 0.24060 0.24524 0.25403 0.25690 0.26073 Eigenvalues --- 0.26201 0.26352 0.26708 0.26965 0.27088 Eigenvalues --- 0.27128 0.27229 0.27345 0.27781 0.27815 Eigenvalues --- 0.28065 0.28251 0.28545 0.28701 0.29067 Eigenvalues --- 0.29543 0.31241 0.32290 0.33845 0.33912 Eigenvalues --- 0.34115 0.34189 0.34228 0.34261 0.34284 Eigenvalues --- 0.34291 0.34314 0.34328 0.34369 0.34384 Eigenvalues --- 0.34404 0.34417 0.34429 0.34443 0.34493 Eigenvalues --- 0.34545 0.34576 0.34605 0.34621 0.34649 Eigenvalues --- 0.34720 0.34741 0.34793 0.34860 0.34905 Eigenvalues --- 0.35177 0.35756 0.36089 0.36942 0.37537 Eigenvalues --- 0.37940 0.38126 0.38420 0.38682 0.38929 Eigenvalues --- 0.39193 0.39326 0.40089 0.40479 0.40841 Eigenvalues --- 0.40958 0.41205 0.41272 0.41405 0.41791 Eigenvalues --- 0.41988 0.42101 0.42211 0.42748 0.42918 Eigenvalues --- 0.42998 0.45046 0.45689 0.48948 0.49712 Eigenvalues --- 0.51030 0.51065 0.51159 0.51228 0.51276 Eigenvalues --- 0.51372 0.51400 0.51412 0.51430 0.51498 Eigenvalues --- 0.51666 0.52015 0.53549 0.57353 0.61503 Eigenvalues --- 0.73559 1.67994 3.88513 5.06052 22.00421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 3.46709 -1.63050 -1.04254 -1.10490 1.36754 DIIS coeff's: -1.28931 1.80004 -0.56742 Cosine: 0.986 > 0.490 Length: 1.139 GDIIS step was calculated using 8 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.02953778 RMS(Int)= 0.00025449 Iteration 2 RMS(Cart)= 0.00078528 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92865 0.00119 -0.00003 -0.00007 -0.00010 2.92855 R2 2.71556 -0.00097 0.00098 0.00034 0.00131 2.71687 R3 2.90154 0.00078 0.00001 0.00044 0.00045 2.90199 R4 2.07873 0.00044 -0.00026 -0.00011 -0.00037 2.07837 R5 2.72155 -0.00037 -0.00056 -0.00012 -0.00068 2.72087 R6 2.89610 0.00098 -0.00032 -0.00014 -0.00045 2.89565 R7 2.06182 0.00026 -0.00023 -0.00018 -0.00041 2.06141 R8 2.63680 -0.00033 0.00065 0.00008 0.00073 2.63753 R9 2.89179 -0.00060 0.00066 -0.00007 0.00059 2.89238 R10 2.70588 0.00007 -0.00065 0.00001 -0.00063 2.70525 R11 2.07118 0.00032 0.00018 -0.00003 0.00016 2.07133 R12 2.64789 0.00154 0.00044 0.00006 0.00049 2.64838 R13 2.68448 -0.00087 0.00079 0.00043 0.00123 2.68571 R14 2.07054 0.00018 -0.00030 -0.00015 -0.00045 2.07010 R15 2.07493 0.00005 0.00015 0.00005 0.00020 2.07513 R16 2.69831 0.00077 -0.00025 0.00003 -0.00021 2.69810 R17 2.94479 0.00032 -0.00091 -0.00006 -0.00098 2.94381 R18 2.08414 -0.00040 0.00011 0.00000 0.00011 2.08424 R19 2.88018 -0.00177 -0.00021 0.00000 -0.00022 2.87997 R20 2.69549 -0.00064 0.00052 0.00013 0.00066 2.69615 R21 2.06828 0.00027 -0.00016 0.00001 -0.00014 2.06814 R22 1.83958 -0.00018 0.00046 0.00001 0.00046 1.84005 R23 2.69312 0.00051 -0.00042 -0.00051 -0.00093 2.69218 R24 2.06345 -0.00038 0.00007 0.00009 0.00015 2.06360 R25 2.63717 0.00270 -0.00206 -0.00033 -0.00240 2.63478 R26 2.70620 0.00086 0.00097 0.00023 0.00120 2.70740 R27 2.88475 0.00076 0.00024 0.00013 0.00036 2.88511 R28 2.69181 -0.00024 0.00029 0.00024 0.00052 2.69233 R29 2.07219 0.00030 0.00000 -0.00007 -0.00006 2.07213 R30 1.83993 -0.00016 0.00002 -0.00006 -0.00004 1.83989 R31 2.71512 0.00050 0.00028 0.00008 0.00036 2.71549 R32 2.68218 -0.00234 0.00121 0.00010 0.00131 2.68349 R33 2.90275 0.00025 -0.00050 -0.00003 -0.00052 2.90223 R34 2.07279 -0.00025 0.00006 0.00003 0.00009 2.07288 R35 2.91290 -0.00050 -0.00013 -0.00021 -0.00034 2.91256 R36 2.88792 -0.00041 0.00054 0.00007 0.00061 2.88853 R37 2.07060 0.00038 0.00009 0.00008 0.00017 2.07077 R38 2.87596 0.00079 -0.00038 -0.00000 -0.00039 2.87557 R39 2.68177 0.00026 -0.00025 0.00008 -0.00017 2.68161 R40 2.08255 -0.00033 0.00023 0.00001 0.00024 2.08279 R41 1.83647 -0.00014 -0.00005 -0.00006 -0.00010 1.83636 R42 2.91044 0.00142 0.00024 -0.00015 0.00008 2.91052 R43 2.90103 0.00177 -0.00069 0.00012 -0.00057 2.90045 R44 2.07052 0.00017 -0.00006 -0.00008 -0.00014 2.07038 R45 2.72656 -0.00166 -0.00014 -0.00020 -0.00034 2.72622 R46 2.88273 0.00100 -0.00040 -0.00004 -0.00043 2.88229 R47 2.66800 -0.00002 0.00017 -0.00002 0.00015 2.66815 R48 2.08737 -0.00013 -0.00020 -0.00005 -0.00025 2.08713 R49 2.70181 -0.00009 -0.00082 -0.00009 -0.00090 2.70091 R50 2.08263 -0.00031 0.00036 0.00004 0.00040 2.08303 R51 2.69060 0.00043 -0.00113 -0.00004 -0.00117 2.68943 R52 2.07539 0.00005 0.00016 -0.00005 0.00011 2.07550 R53 2.08534 -0.00062 0.00043 -0.00001 0.00042 2.08575 R54 1.83805 -0.00003 -0.00010 -0.00001 -0.00011 1.83794 R55 2.72266 -0.00049 -0.00033 0.00006 -0.00027 2.72239 R56 2.87559 -0.00010 0.00008 0.00007 0.00015 2.87574 R57 2.07758 0.00008 -0.00007 -0.00003 -0.00009 2.07748 R58 2.90828 0.00026 0.00023 -0.00012 0.00011 2.90839 R59 2.69437 -0.00073 0.00069 0.00003 0.00073 2.69509 R60 2.06954 0.00015 -0.00018 -0.00006 -0.00024 2.06931 R61 2.92504 0.00055 0.00005 0.00005 0.00010 2.92514 R62 2.86325 -0.00074 -0.00009 -0.00005 -0.00014 2.86311 R63 2.07082 -0.00043 0.00035 0.00011 0.00046 2.07128 R64 2.89183 0.00083 0.00022 0.00021 0.00043 2.89226 R65 2.72312 0.00097 0.00201 0.00069 0.00270 2.72581 R66 2.06571 -0.00029 0.00007 0.00009 0.00017 2.06588 R67 1.83770 0.00013 -0.00019 -0.00005 -0.00025 1.83745 R68 1.83071 -0.00012 0.00040 0.00006 0.00046 1.83117 R69 1.83530 0.00003 0.00159 0.00058 0.00217 1.83747 R70 2.64574 -0.00061 0.00076 -0.00003 0.00073 2.64648 R71 2.67968 -0.00151 0.00077 0.00015 0.00092 2.68060 R72 2.07937 0.00029 -0.00044 -0.00011 -0.00055 2.07882 R73 2.07776 -0.00016 0.00016 0.00007 0.00023 2.07799 R74 2.89500 0.00057 -0.00016 -0.00003 -0.00019 2.89481 R75 2.67893 -0.00351 0.00024 0.00023 0.00047 2.67940 R76 2.08047 -0.00082 -0.00001 0.00012 0.00011 2.08058 R77 1.83624 -0.00015 0.00001 0.00002 0.00003 1.83627 R78 2.67012 -0.00163 -0.00006 -0.00022 -0.00028 2.66984 R79 2.08838 0.00043 0.00004 0.00009 0.00013 2.08850 R80 2.71699 -0.00167 0.00142 0.00023 0.00165 2.71865 R81 2.07639 0.00032 -0.00024 -0.00004 -0.00028 2.07611 R82 2.07125 0.00019 -0.00021 -0.00003 -0.00024 2.07101 R83 1.83893 -0.00095 0.00002 0.00004 0.00006 1.83899 R84 2.68578 0.00080 -0.00122 -0.00002 -0.00124 2.68453 R85 2.07520 -0.00038 0.00017 0.00008 0.00025 2.07545 R86 1.85289 -0.00058 0.00019 -0.00001 0.00018 1.85307 R87 1.83109 0.00262 -0.00032 -0.00012 -0.00045 1.83064 R88 1.85161 0.00019 0.00012 0.00016 0.00028 1.85190 R89 1.83101 -0.00018 -0.00003 -0.00003 -0.00006 1.83095 R90 1.83488 -0.00031 0.00003 0.00004 0.00007 1.83495 A1 1.81551 0.00334 -0.00121 -0.00045 -0.00166 1.81385 A2 1.97466 -0.00003 -0.00152 -0.00036 -0.00188 1.97279 A3 1.93226 -0.00029 0.00170 0.00065 0.00235 1.93460 A4 1.94102 -0.00254 0.00024 -0.00006 0.00018 1.94120 A5 1.91090 0.00009 -0.00010 0.00007 -0.00003 1.91087 A6 1.88872 -0.00051 0.00086 0.00014 0.00101 1.88973 A7 2.00668 -0.00104 0.00081 0.00064 0.00143 2.00811 A8 1.99624 -0.00013 0.00339 0.00132 0.00471 2.00095 A9 1.88295 0.00076 -0.00179 -0.00079 -0.00257 1.88037 A10 1.76424 -0.00073 0.00003 -0.00018 -0.00015 1.76409 A11 1.89907 -0.00016 -0.00057 -0.00052 -0.00109 1.89798 A12 1.91049 0.00130 -0.00201 -0.00053 -0.00253 1.90796 A13 2.06609 -0.00702 -0.00054 -0.00010 -0.00064 2.06545 A14 1.99434 -0.00012 0.00160 0.00030 0.00190 1.99624 A15 1.89089 -0.00050 0.00091 0.00020 0.00111 1.89201 A16 1.86744 0.00050 -0.00076 -0.00018 -0.00094 1.86650 A17 1.90151 -0.00032 -0.00087 -0.00003 -0.00090 1.90061 A18 1.88564 0.00059 -0.00147 -0.00036 -0.00183 1.88380 A19 1.92360 -0.00014 0.00060 0.00006 0.00067 1.92426 A20 2.05429 0.00119 -0.00207 -0.00040 -0.00248 2.05181 A21 1.99567 0.00145 -0.00196 -0.00081 -0.00278 1.99289 A22 1.87886 0.00105 -0.00091 -0.00032 -0.00124 1.87763 A23 1.88956 -0.00225 0.00075 -0.00008 0.00067 1.89023 A24 1.92975 -0.00142 -0.00073 -0.00017 -0.00091 1.92883 A25 1.88123 0.00096 0.00196 0.00079 0.00275 1.88398 A26 1.88575 0.00011 0.00110 0.00068 0.00178 1.88753 A27 1.81613 0.00232 -0.00013 0.00014 0.00002 1.81615 A28 1.97298 -0.00114 -0.00027 -0.00001 -0.00027 1.97271 A29 1.92385 -0.00048 -0.00006 -0.00008 -0.00014 1.92371 A30 1.93600 -0.00029 -0.00013 -0.00012 -0.00027 1.93573 A31 1.92218 0.00004 0.00017 0.00008 0.00025 1.92243 A32 1.89214 -0.00036 0.00041 -0.00001 0.00040 1.89253 A33 1.93109 0.00048 0.00083 0.00030 0.00113 1.93222 A34 1.91190 0.00023 -0.00098 0.00014 -0.00084 1.91107 A35 1.91098 -0.00068 -0.00004 -0.00014 -0.00018 1.91080 A36 1.96987 -0.00072 0.00081 0.00017 0.00098 1.97085 A37 1.88650 0.00020 -0.00014 -0.00041 -0.00055 1.88595 A38 1.85107 0.00048 -0.00054 -0.00009 -0.00064 1.85043 A39 1.82887 0.00059 -0.00204 0.00012 -0.00192 1.82695 A40 1.91089 -0.00091 -0.00173 -0.00037 -0.00211 1.90878 A41 1.98656 0.00444 -0.00007 -0.00009 -0.00015 1.98641 A42 1.84299 -0.00046 -0.00006 -0.00005 -0.00011 1.84288 A43 1.85271 -0.00358 0.00093 0.00079 0.00172 1.85443 A44 1.95854 0.00047 0.00054 -0.00047 0.00007 1.95861 A45 1.91462 0.00018 0.00038 0.00016 0.00053 1.91515 A46 2.03948 -0.00498 -0.00065 -0.00139 -0.00204 2.03744 A47 2.03308 -0.00069 -0.00131 -0.00032 -0.00164 2.03144 A48 1.92913 0.00019 -0.00000 0.00026 0.00022 1.92935 A49 1.92566 -0.00046 -0.00020 -0.00023 -0.00042 1.92525 A50 1.86967 0.00018 -0.00011 -0.00013 -0.00023 1.86944 A51 1.92361 0.00106 -0.00045 0.00009 -0.00034 1.92327 A52 1.89220 -0.00087 0.00060 -0.00008 0.00053 1.89273 A53 1.92259 -0.00014 0.00018 0.00009 0.00026 1.92285 A54 1.84154 -0.00048 0.00015 0.00038 0.00053 1.84207 A55 2.04025 0.00623 0.00015 -0.00061 -0.00046 2.03979 A56 1.99133 0.00068 -0.00139 -0.00027 -0.00165 1.98968 A57 1.87576 0.00028 0.00107 0.00035 0.00142 1.87718 A58 1.93568 -0.00109 0.00202 0.00025 0.00227 1.93795 A59 1.91450 0.00031 -0.00050 0.00018 -0.00032 1.91417 A60 1.81883 -0.00054 -0.00051 -0.00029 -0.00079 1.81804 A61 1.92800 0.00036 -0.00078 -0.00026 -0.00104 1.92696 A62 1.96055 0.00057 0.00024 0.00019 0.00041 1.96096 A63 1.94975 -0.00302 -0.00086 -0.00019 -0.00104 1.94871 A64 1.83519 0.00110 -0.00013 0.00023 0.00010 1.83529 A65 1.97880 0.00276 0.00091 -0.00000 0.00091 1.97971 A66 1.85496 -0.00118 -0.00007 -0.00005 -0.00011 1.85485 A67 1.87373 -0.00031 -0.00014 -0.00017 -0.00032 1.87341 A68 1.92763 -0.00043 0.00086 0.00018 0.00101 1.92864 A69 1.88742 -0.00001 0.00026 0.00018 0.00045 1.88787 A70 1.88030 0.00032 -0.00057 -0.00010 -0.00067 1.87963 A71 1.95746 0.00005 0.00093 -0.00004 0.00089 1.95835 A72 1.87890 0.00025 -0.00133 -0.00012 -0.00144 1.87746 A73 1.93090 -0.00017 -0.00020 -0.00010 -0.00031 1.93060 A74 1.84064 -0.00008 0.00028 0.00020 0.00048 1.84111 A75 1.86499 -0.00159 0.00027 0.00103 0.00130 1.86629 A76 1.92769 0.00148 -0.00031 -0.00086 -0.00117 1.92652 A77 1.91034 0.00009 -0.00027 -0.00001 -0.00028 1.91006 A78 1.93088 -0.00080 0.00143 -0.00017 0.00126 1.93214 A79 1.89617 0.00132 -0.00058 -0.00030 -0.00088 1.89529 A80 1.93227 -0.00052 -0.00053 0.00034 -0.00019 1.93208 A81 2.03047 0.00022 -0.00209 -0.00042 -0.00252 2.02795 A82 1.88765 0.00017 0.00112 -0.00002 0.00109 1.88874 A83 1.92263 -0.00017 -0.00105 0.00006 -0.00100 1.92163 A84 1.86957 -0.00002 -0.00004 -0.00017 -0.00021 1.86936 A85 1.95163 0.00028 0.00012 0.00019 0.00031 1.95194 A86 1.89827 -0.00005 -0.00055 -0.00011 -0.00066 1.89761 A87 1.93166 -0.00022 0.00042 0.00004 0.00046 1.93212 A88 1.87823 -0.00039 -0.00008 0.00008 -0.00001 1.87822 A89 1.94778 -0.00042 0.00196 -0.00009 0.00188 1.94966 A90 1.95052 0.00044 -0.00007 -0.00026 -0.00033 1.95019 A91 1.85907 0.00072 -0.00285 0.00005 -0.00279 1.85628 A92 1.91031 -0.00025 0.00092 0.00022 0.00115 1.91146 A93 1.91504 -0.00009 -0.00002 0.00001 -0.00001 1.91503 A94 1.89087 -0.00325 0.00131 0.00037 0.00168 1.89254 A95 1.91499 0.00016 -0.00058 -0.00023 -0.00081 1.91419 A96 1.91830 0.00138 0.00100 0.00037 0.00137 1.91967 A97 1.95129 0.00143 0.00061 0.00021 0.00083 1.95212 A98 1.91061 0.00040 -0.00050 -0.00037 -0.00087 1.90974 A99 1.87785 -0.00003 -0.00184 -0.00036 -0.00219 1.87566 A100 1.84345 0.00041 0.00108 0.00012 0.00119 1.84465 A101 1.91571 0.00026 0.00018 -0.00059 -0.00041 1.91530 A102 1.98974 0.00301 -0.00148 0.00022 -0.00126 1.98848 A103 1.89013 -0.00103 -0.00009 0.00010 0.00000 1.89014 A104 1.86874 -0.00183 0.00025 -0.00002 0.00023 1.86898 A105 1.91172 0.00033 0.00054 0.00021 0.00075 1.91247 A106 1.88678 -0.00079 0.00068 0.00010 0.00078 1.88756 A107 1.94251 0.00005 0.00133 0.00053 0.00186 1.94437 A108 1.95440 0.00116 -0.00105 -0.00031 -0.00136 1.95304 A109 1.88958 -0.00032 0.00078 -0.00018 0.00060 1.89017 A110 1.94712 -0.00097 -0.00011 0.00012 0.00002 1.94714 A111 1.89092 0.00032 -0.00078 -0.00022 -0.00100 1.88991 A112 1.83413 -0.00026 -0.00023 0.00001 -0.00022 1.83391 A113 1.93073 0.00057 -0.00099 -0.00075 -0.00176 1.92898 A114 1.86644 -0.00189 0.00067 0.00024 0.00091 1.86735 A115 1.92425 0.00054 0.00040 0.00031 0.00071 1.92496 A116 1.92532 0.00156 0.00012 0.00025 0.00038 1.92570 A117 1.90415 -0.00054 0.00035 0.00015 0.00050 1.90465 A118 1.91278 -0.00023 -0.00054 -0.00020 -0.00074 1.91204 A119 1.91143 -0.00112 0.00086 0.00007 0.00093 1.91236 A120 1.92945 -0.00020 -0.00230 -0.00048 -0.00278 1.92666 A121 1.89516 0.00031 0.00077 0.00003 0.00080 1.89596 A122 1.97766 0.00147 -0.00062 -0.00019 -0.00081 1.97685 A123 1.90898 0.00040 0.00069 0.00037 0.00106 1.91004 A124 1.83839 -0.00086 0.00068 0.00022 0.00090 1.83929 A125 1.83775 -0.00019 0.00076 0.00054 0.00130 1.83905 A126 1.90212 0.00029 0.00056 0.00009 0.00065 1.90278 A127 1.95135 0.00368 0.00024 -0.00004 0.00020 1.95155 A128 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-0.00381 -1.05062 D233 1.12962 -0.00050 -0.00367 0.00082 -0.00285 1.12678 D234 -3.07475 0.00004 -0.00315 0.00115 -0.00200 -3.07675 D235 1.42317 0.00026 0.01486 0.00245 0.01731 1.44048 D236 -0.73003 0.00080 0.01594 0.00286 0.01880 -0.71123 D237 -2.81606 0.00004 0.01500 0.00237 0.01737 -2.79869 D238 -0.99246 0.00081 -0.00128 0.00006 -0.00122 -0.99368 D239 1.11421 -0.00023 -0.00007 0.00054 0.00047 1.11469 D240 -3.07694 0.00017 -0.00020 0.00012 -0.00008 -3.07702 D241 3.03374 -0.00098 -0.01582 -0.00374 -0.01956 3.01418 D242 0.95389 0.00010 -0.01757 -0.00393 -0.02150 0.93239 D243 -1.14700 0.00003 -0.01707 -0.00384 -0.02091 -1.16791 D244 0.87802 -0.00025 -0.00078 -0.00158 -0.00235 0.87567 D245 -1.29847 0.00038 -0.00167 -0.00191 -0.00358 -1.30205 D246 2.90904 0.00005 -0.00213 -0.00169 -0.00382 2.90523 D247 3.06540 0.00070 -0.00196 -0.00201 -0.00398 3.06142 D248 0.88891 0.00133 -0.00286 -0.00234 -0.00521 0.88370 D249 -1.18676 0.00100 -0.00332 -0.00213 -0.00544 -1.19220 D250 -1.17715 -0.00056 -0.00135 -0.00129 -0.00264 -1.17979 D251 2.92954 0.00007 -0.00225 -0.00162 -0.00387 2.92567 D252 0.85387 -0.00026 -0.00271 -0.00140 -0.00411 0.84976 D253 1.63165 -0.00194 0.00929 0.00900 0.01829 1.64994 D254 -0.55224 -0.00132 0.00936 0.00896 0.01832 -0.53392 D255 -2.57694 -0.00144 0.00942 0.00885 0.01827 -2.55866 D256 1.91054 -0.00060 0.00253 0.00269 0.00522 1.91576 D257 -0.23062 -0.00050 0.00153 0.00252 0.00405 -0.22657 D258 -2.31418 -0.00114 0.00141 0.00243 0.00384 -2.31034 D259 -2.94022 0.00033 0.00174 -0.00217 -0.00043 -2.94066 D260 -0.83872 -0.00092 0.00206 -0.00198 0.00008 -0.83864 D261 1.26629 0.00049 0.00159 -0.00203 -0.00044 1.26585 D262 1.03372 0.00019 -0.00335 -0.00324 -0.00658 1.02714 D263 -3.08281 0.00039 -0.00288 -0.00286 -0.00574 -3.08855 D264 -1.00654 0.00045 -0.00273 -0.00291 -0.00564 -1.01218 Item Value Threshold Converged? Maximum Force 0.007019 0.002500 NO RMS Force 0.001140 0.001667 YES Maximum Displacement 0.139305 0.010000 NO RMS Displacement 0.029538 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089210 0.751565 1.603471 2 6 0 -0.737807 -0.554615 1.495876 3 8 0 0.873572 0.764716 0.398645 4 6 0 -0.785341 2.009276 1.711198 5 8 0 -1.984100 -0.548384 2.216849 6 6 0 -0.058746 -1.791861 2.092601 7 6 0 1.911939 1.691483 0.294094 8 6 0 -2.068906 1.818544 2.522835 9 8 0 -0.007618 3.050499 2.311492 10 6 0 -2.814699 0.570342 2.066325 11 8 0 1.275406 -1.995535 1.647167 12 8 0 2.922355 0.998936 -0.439378 13 6 0 1.489969 2.999221 -0.439733 14 8 0 -2.863230 3.000989 2.442464 15 8 0 -3.213238 0.813928 0.720428 16 6 0 1.553915 -3.219094 1.039460 17 6 0 4.159417 1.695353 -0.632502 18 6 0 2.641025 3.531987 -1.289530 19 8 0 0.345800 2.761714 -1.254780 20 6 0 -4.026319 -0.190448 0.091921 21 8 0 1.263541 -3.253178 -0.350160 22 6 0 3.043220 -3.519452 1.263994 23 6 0 3.977277 3.225809 -0.629064 24 6 0 5.237401 1.209407 0.336132 25 8 0 2.443217 4.924279 -1.479482 26 6 0 -3.757387 -0.102478 -1.422047 27 6 0 -5.510555 0.056885 0.394656 28 6 0 2.021604 -2.350091 -1.181435 29 6 0 3.859368 -2.486307 0.494005 30 8 0 3.339420 -3.500038 2.644364 31 8 0 4.974857 3.878669 -1.417347 32 8 0 5.738302 -0.036230 -0.136041 33 8 0 -4.636553 -1.001234 -2.125400 34 6 0 -2.334273 -0.467730 -1.818464 35 6 0 -6.416607 -0.841877 -0.465565 36 8 0 -5.800591 -0.082947 1.784016 37 6 0 3.539922 -2.589977 -0.999209 38 6 0 1.614185 -2.620756 -2.615397 39 8 0 5.263731 -2.634778 0.787857 40 6 0 -6.008280 -0.787599 -1.941009 41 8 0 -2.000773 -1.733995 -1.273005 42 8 0 -7.785520 -0.521574 -0.281565 43 8 0 4.307073 -1.724890 -1.811093 44 8 0 0.303217 -2.081012 -2.859822 45 8 0 -6.456135 0.466932 -2.434631 46 1 0 0.757819 0.720666 2.476178 47 1 0 -0.944812 -0.730827 0.439439 48 1 0 -1.069974 2.288813 0.690275 49 1 0 -0.681149 -2.660127 1.850247 50 1 0 -0.037466 -1.680473 3.184839 51 1 0 2.286267 1.959256 1.296412 52 1 0 -1.816899 1.695261 3.580679 53 1 0 -0.623838 3.799269 2.399411 54 1 0 -3.694604 0.367305 2.680350 55 1 0 1.256443 3.741628 0.332703 56 1 0 -3.343556 2.935720 1.598084 57 1 0 0.934316 -4.019119 1.462882 58 1 0 4.484328 1.427025 -1.644045 59 1 0 2.617920 3.001427 -2.255315 60 1 0 0.179095 3.599299 -1.718440 61 1 0 -3.719091 -1.181302 0.444281 62 1 0 3.241308 -4.518230 0.836168 63 1 0 3.984773 3.635528 0.394228 64 1 0 4.815264 1.123676 1.346444 65 1 0 6.061256 1.942447 0.382411 66 1 0 3.260359 5.252078 -1.892726 67 1 0 -3.949148 0.930028 -1.747226 68 1 0 -5.739975 1.101480 0.159547 69 1 0 1.788793 -1.310432 -0.923961 70 1 0 3.591299 -1.489861 0.855055 71 1 0 4.305796 -3.407656 2.699309 72 1 0 5.805791 3.901685 -0.919345 73 1 0 5.929471 -0.649043 0.594282 74 1 0 -2.280142 -0.481521 -2.917108 75 1 0 -1.657858 0.322436 -1.461714 76 1 0 -6.274585 -1.887315 -0.150800 77 1 0 -5.789325 -1.030754 1.997928 78 1 0 3.756884 -3.624824 -1.320864 79 1 0 1.622778 -3.704729 -2.794043 80 1 0 2.341426 -2.138077 -3.278123 81 1 0 5.609135 -3.346053 0.220579 82 1 0 -6.494573 -1.602172 -2.494373 83 1 0 -1.129083 -1.985707 -1.644995 84 1 0 -8.037058 0.101179 -0.979672 85 1 0 4.761275 -1.067171 -1.244111 86 1 0 -0.001406 -2.424940 -3.712864 87 1 0 -6.246317 0.493686 -3.382330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1017391 0.0471616 0.0410389 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6956.8385955226 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33471289 A.U. after 10 cycles Convg = 0.5086D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006713949 RMS 0.001169219 Step number 111 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 1.98D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00041 0.00090 0.00180 0.00189 0.00257 Eigenvalues --- 0.00313 0.00337 0.00399 0.00439 0.00451 Eigenvalues --- 0.00527 0.00553 0.00620 0.00632 0.00670 Eigenvalues --- 0.00787 0.00789 0.00895 0.00988 0.01028 Eigenvalues --- 0.01097 0.01129 0.01178 0.01277 0.01330 Eigenvalues --- 0.01347 0.01443 0.01500 0.01518 0.01685 Eigenvalues --- 0.02169 0.02433 0.02539 0.02641 0.02847 Eigenvalues --- 0.03006 0.03062 0.03085 0.03245 0.03380 Eigenvalues --- 0.03416 0.03843 0.04246 0.04319 0.04374 Eigenvalues --- 0.04489 0.04507 0.04530 0.04617 0.04649 Eigenvalues --- 0.04668 0.04771 0.04799 0.04839 0.04902 Eigenvalues --- 0.04947 0.04976 0.05058 0.05095 0.05188 Eigenvalues --- 0.05247 0.05277 0.05305 0.05443 0.05511 Eigenvalues --- 0.05608 0.05646 0.05754 0.05812 0.05877 Eigenvalues --- 0.05955 0.05972 0.06044 0.06122 0.06181 Eigenvalues --- 0.06294 0.06351 0.06462 0.06498 0.06565 Eigenvalues --- 0.06691 0.06740 0.06837 0.06919 0.06975 Eigenvalues --- 0.07063 0.07148 0.07167 0.07234 0.07307 Eigenvalues --- 0.07372 0.07516 0.07625 0.07720 0.08103 Eigenvalues --- 0.08285 0.08652 0.08914 0.09079 0.09312 Eigenvalues --- 0.09760 0.10169 0.10431 0.10709 0.10936 Eigenvalues --- 0.11145 0.11283 0.11389 0.11594 0.11689 Eigenvalues --- 0.11917 0.12532 0.13248 0.13355 0.13772 Eigenvalues --- 0.13858 0.14000 0.14555 0.14923 0.15285 Eigenvalues --- 0.15881 0.15985 0.16014 0.16034 0.16040 Eigenvalues --- 0.16103 0.16130 0.16173 0.16313 0.16418 Eigenvalues --- 0.16565 0.16640 0.16757 0.16922 0.17061 Eigenvalues --- 0.17381 0.17566 0.17813 0.17981 0.18569 Eigenvalues --- 0.18798 0.19043 0.19391 0.19651 0.19973 Eigenvalues --- 0.20087 0.20103 0.20418 0.21043 0.21102 Eigenvalues --- 0.21616 0.22182 0.22324 0.22370 0.23505 Eigenvalues --- 0.24023 0.24527 0.25414 0.25678 0.26062 Eigenvalues --- 0.26217 0.26349 0.26705 0.26975 0.27096 Eigenvalues --- 0.27125 0.27228 0.27365 0.27777 0.27826 Eigenvalues --- 0.28052 0.28288 0.28553 0.28713 0.29057 Eigenvalues --- 0.29500 0.31240 0.32277 0.33848 0.33888 Eigenvalues --- 0.34064 0.34188 0.34225 0.34261 0.34283 Eigenvalues --- 0.34291 0.34313 0.34330 0.34369 0.34373 Eigenvalues --- 0.34405 0.34410 0.34428 0.34443 0.34494 Eigenvalues --- 0.34545 0.34574 0.34605 0.34620 0.34648 Eigenvalues --- 0.34718 0.34732 0.34789 0.34863 0.34904 Eigenvalues --- 0.35174 0.35787 0.35901 0.36952 0.37543 Eigenvalues --- 0.37936 0.38144 0.38405 0.38651 0.38922 Eigenvalues --- 0.39102 0.39329 0.40086 0.40468 0.40752 Eigenvalues --- 0.40943 0.41205 0.41275 0.41402 0.41799 Eigenvalues --- 0.41985 0.42098 0.42213 0.42790 0.42945 Eigenvalues --- 0.43026 0.45161 0.45791 0.48959 0.49843 Eigenvalues --- 0.51026 0.51070 0.51157 0.51233 0.51284 Eigenvalues --- 0.51376 0.51399 0.51423 0.51441 0.51500 Eigenvalues --- 0.51643 0.52046 0.53679 0.57105 0.60826 Eigenvalues --- 0.73317 1.67027 3.60694 4.95794 18.17652 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.80198 -5.78095 2.70527 2.62464 -1.03172 DIIS coeff's: -0.72737 0.40814 Cosine: 0.871 > 0.560 Length: 1.595 GDIIS step was calculated using 7 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.01350142 RMS(Int)= 0.00005350 Iteration 2 RMS(Cart)= 0.00013611 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92855 0.00104 -0.00010 -0.00018 -0.00028 2.92827 R2 2.71687 -0.00109 0.00010 0.00027 0.00037 2.71724 R3 2.90199 0.00086 0.00082 0.00006 0.00088 2.90288 R4 2.07837 0.00048 -0.00006 -0.00008 -0.00014 2.07823 R5 2.72087 -0.00024 -0.00023 0.00002 -0.00021 2.72066 R6 2.89565 0.00107 -0.00007 -0.00005 -0.00012 2.89553 R7 2.06141 0.00024 -0.00004 -0.00018 -0.00022 2.06120 R8 2.63753 -0.00043 -0.00047 -0.00001 -0.00048 2.63705 R9 2.89238 -0.00059 -0.00021 0.00002 -0.00019 2.89218 R10 2.70525 0.00035 -0.00045 0.00014 -0.00031 2.70494 R11 2.07133 0.00034 0.00010 0.00008 0.00018 2.07151 R12 2.64838 0.00166 0.00107 0.00008 0.00115 2.64953 R13 2.68571 -0.00080 0.00056 0.00009 0.00065 2.68636 R14 2.07010 0.00021 -0.00019 -0.00007 -0.00026 2.06983 R15 2.07513 0.00002 0.00005 -0.00001 0.00003 2.07516 R16 2.69810 0.00082 -0.00017 0.00002 -0.00016 2.69794 R17 2.94381 0.00032 -0.00007 -0.00020 -0.00026 2.94355 R18 2.08424 -0.00043 -0.00004 0.00007 0.00002 2.08427 R19 2.87997 -0.00176 0.00008 0.00004 0.00012 2.88009 R20 2.69615 -0.00082 0.00043 -0.00017 0.00025 2.69640 R21 2.06814 0.00029 0.00001 -0.00001 -0.00000 2.06814 R22 1.84005 -0.00032 0.00014 -0.00006 0.00008 1.84013 R23 2.69218 0.00063 -0.00217 0.00021 -0.00196 2.69023 R24 2.06360 -0.00044 0.00018 -0.00007 0.00011 2.06371 R25 2.63478 0.00304 -0.00035 0.00009 -0.00026 2.63452 R26 2.70740 0.00070 0.00039 -0.00007 0.00031 2.70771 R27 2.88511 0.00082 0.00059 0.00000 0.00061 2.88572 R28 2.69233 -0.00023 0.00004 -0.00008 -0.00005 2.69229 R29 2.07213 0.00029 0.00008 -0.00003 0.00004 2.07217 R30 1.83989 -0.00015 -0.00014 0.00005 -0.00009 1.83980 R31 2.71549 0.00057 0.00003 0.00018 0.00021 2.71569 R32 2.68349 -0.00246 0.00012 0.00038 0.00050 2.68400 R33 2.90223 0.00035 -0.00036 0.00023 -0.00013 2.90210 R34 2.07288 -0.00025 -0.00009 -0.00002 -0.00011 2.07276 R35 2.91256 -0.00043 -0.00055 0.00030 -0.00024 2.91232 R36 2.88853 -0.00055 -0.00018 -0.00029 -0.00047 2.88806 R37 2.07077 0.00039 0.00019 0.00000 0.00019 2.07096 R38 2.87557 0.00088 0.00023 -0.00001 0.00022 2.87579 R39 2.68161 0.00031 0.00017 -0.00001 0.00016 2.68176 R40 2.08279 -0.00036 -0.00006 -0.00003 -0.00009 2.08270 R41 1.83636 -0.00012 -0.00018 0.00005 -0.00013 1.83623 R42 2.91052 0.00138 0.00040 0.00010 0.00051 2.91103 R43 2.90045 0.00194 0.00042 0.00005 0.00048 2.90093 R44 2.07038 0.00022 -0.00013 -0.00001 -0.00014 2.07024 R45 2.72622 -0.00157 -0.00078 0.00013 -0.00065 2.72557 R46 2.88229 0.00098 0.00020 0.00004 0.00024 2.88253 R47 2.66815 -0.00010 0.00019 -0.00014 0.00005 2.66821 R48 2.08713 -0.00011 -0.00016 -0.00004 -0.00020 2.08693 R49 2.70091 -0.00009 -0.00003 -0.00014 -0.00017 2.70074 R50 2.08303 -0.00035 0.00004 -0.00001 0.00003 2.08306 R51 2.68943 0.00063 -0.00098 -0.00034 -0.00131 2.68812 R52 2.07550 -0.00000 0.00035 -0.00007 0.00028 2.07578 R53 2.08575 -0.00066 -0.00001 0.00027 0.00026 2.08601 R54 1.83794 -0.00002 -0.00007 -0.00002 -0.00009 1.83786 R55 2.72239 -0.00046 -0.00054 0.00012 -0.00043 2.72196 R56 2.87574 -0.00020 0.00032 0.00006 0.00038 2.87613 R57 2.07748 0.00009 0.00001 -0.00001 -0.00000 2.07748 R58 2.90839 0.00021 -0.00001 0.00004 0.00003 2.90842 R59 2.69509 -0.00091 0.00003 -0.00013 -0.00010 2.69499 R60 2.06931 0.00018 -0.00003 0.00003 0.00000 2.06931 R61 2.92514 0.00063 0.00046 -0.00015 0.00031 2.92545 R62 2.86311 -0.00069 -0.00016 0.00014 -0.00002 2.86309 R63 2.07128 -0.00042 0.00009 0.00012 0.00021 2.07149 R64 2.89226 0.00070 0.00013 -0.00021 -0.00008 2.89218 R65 2.72581 0.00096 0.00095 0.00001 0.00096 2.72677 R66 2.06588 -0.00033 0.00006 0.00001 0.00007 2.06595 R67 1.83745 0.00016 -0.00005 0.00001 -0.00003 1.83741 R68 1.83117 -0.00017 0.00010 -0.00006 0.00003 1.83120 R69 1.83747 -0.00007 0.00116 -0.00009 0.00106 1.83853 R70 2.64648 -0.00081 0.00062 -0.00020 0.00041 2.64689 R71 2.68060 -0.00165 -0.00006 0.00008 0.00002 2.68062 R72 2.07882 0.00033 -0.00016 -0.00002 -0.00018 2.07864 R73 2.07799 -0.00018 0.00013 -0.00003 0.00010 2.07809 R74 2.89481 0.00061 0.00006 -0.00011 -0.00005 2.89476 R75 2.67940 -0.00366 -0.00021 -0.00006 -0.00027 2.67913 R76 2.08058 -0.00082 -0.00032 0.00004 -0.00028 2.08030 R77 1.83627 -0.00014 -0.00001 -0.00001 -0.00002 1.83624 R78 2.66984 -0.00173 -0.00005 -0.00023 -0.00028 2.66956 R79 2.08850 0.00043 0.00024 -0.00015 0.00009 2.08859 R80 2.71865 -0.00203 0.00013 0.00001 0.00014 2.71879 R81 2.07611 0.00035 0.00012 -0.00005 0.00008 2.07618 R82 2.07101 0.00021 -0.00003 -0.00003 -0.00006 2.07095 R83 1.83899 -0.00099 -0.00013 -0.00004 -0.00017 1.83882 R84 2.68453 0.00105 -0.00047 0.00008 -0.00039 2.68414 R85 2.07545 -0.00040 -0.00008 0.00001 -0.00007 2.07538 R86 1.85307 -0.00071 0.00003 0.00007 0.00010 1.85317 R87 1.83064 0.00276 0.00025 -0.00005 0.00020 1.83084 R88 1.85190 0.00023 -0.00042 0.00013 -0.00029 1.85160 R89 1.83095 -0.00017 -0.00012 0.00002 -0.00010 1.83085 R90 1.83495 -0.00032 -0.00002 0.00003 0.00001 1.83497 A1 1.81385 0.00325 -0.00083 0.00017 -0.00067 1.81319 A2 1.97279 0.00010 -0.00053 0.00020 -0.00033 1.97246 A3 1.93460 -0.00032 0.00138 0.00015 0.00152 1.93613 A4 1.94120 -0.00264 -0.00022 -0.00021 -0.00043 1.94077 A5 1.91087 0.00025 0.00037 -0.00028 0.00009 1.91097 A6 1.88973 -0.00056 -0.00014 -0.00003 -0.00018 1.88955 A7 2.00811 -0.00113 -0.00016 0.00024 0.00009 2.00820 A8 2.00095 -0.00007 0.00233 0.00025 0.00258 2.00354 A9 1.88037 0.00064 -0.00111 -0.00022 -0.00134 1.87903 A10 1.76409 -0.00084 0.00056 0.00012 0.00070 1.76478 A11 1.89798 -0.00002 0.00005 0.00001 0.00006 1.89805 A12 1.90796 0.00146 -0.00177 -0.00042 -0.00218 1.90577 A13 2.06545 -0.00671 0.00047 -0.00054 -0.00008 2.06538 A14 1.99624 -0.00022 -0.00018 0.00041 0.00024 1.99648 A15 1.89201 -0.00055 0.00085 -0.00041 0.00043 1.89244 A16 1.86650 0.00054 -0.00036 -0.00029 -0.00065 1.86585 A17 1.90061 -0.00024 0.00039 -0.00007 0.00032 1.90093 A18 1.88380 0.00066 -0.00065 0.00021 -0.00044 1.88336 A19 1.92426 -0.00018 -0.00007 0.00015 0.00008 1.92435 A20 2.05181 0.00131 -0.00133 -0.00003 -0.00136 2.05045 A21 1.99289 0.00220 -0.00367 0.00019 -0.00348 1.98941 A22 1.87763 0.00084 -0.00140 0.00021 -0.00120 1.87643 A23 1.89023 -0.00242 0.00181 -0.00012 0.00169 1.89192 A24 1.92883 -0.00140 -0.00027 0.00011 -0.00017 1.92867 A25 1.88398 0.00050 0.00231 -0.00041 0.00191 1.88588 A26 1.88753 0.00016 0.00151 0.00001 0.00152 1.88905 A27 1.81615 0.00230 0.00013 0.00039 0.00052 1.81667 A28 1.97271 -0.00103 0.00011 0.00029 0.00039 1.97310 A29 1.92371 -0.00050 0.00018 0.00005 0.00023 1.92394 A30 1.93573 -0.00036 -0.00027 -0.00054 -0.00079 1.93494 A31 1.92243 0.00013 0.00000 -0.00009 -0.00009 1.92234 A32 1.89253 -0.00046 -0.00015 -0.00010 -0.00025 1.89229 A33 1.93222 0.00055 -0.00023 0.00006 -0.00016 1.93206 A34 1.91107 0.00028 0.00030 -0.00023 0.00008 1.91115 A35 1.91080 -0.00075 0.00023 0.00009 0.00031 1.91111 A36 1.97085 -0.00083 0.00039 -0.00004 0.00033 1.97118 A37 1.88595 0.00021 -0.00039 0.00012 -0.00028 1.88567 A38 1.85043 0.00051 -0.00031 0.00002 -0.00029 1.85014 A39 1.82695 0.00097 -0.00006 0.00039 0.00032 1.82727 A40 1.90878 -0.00099 -0.00149 -0.00012 -0.00160 1.90719 A41 1.98641 0.00462 0.00053 0.00001 0.00052 1.98693 A42 1.84288 -0.00040 -0.00055 0.00012 -0.00043 1.84245 A43 1.85443 -0.00362 0.00079 0.00016 0.00094 1.85537 A44 1.95861 0.00045 -0.00074 0.00002 -0.00073 1.95787 A45 1.91515 0.00009 0.00143 -0.00019 0.00124 1.91639 A46 2.03744 -0.00507 -0.00068 -0.00095 -0.00164 2.03580 A47 2.03144 -0.00058 -0.00091 -0.00141 -0.00231 2.02913 A48 1.92935 0.00019 -0.00010 -0.00022 -0.00029 1.92906 A49 1.92525 -0.00050 0.00003 -0.00019 -0.00017 1.92508 A50 1.86944 0.00018 -0.00006 0.00031 0.00024 1.86968 A51 1.92327 0.00112 0.00035 0.00001 0.00035 1.92362 A52 1.89273 -0.00089 -0.00024 -0.00005 -0.00029 1.89244 A53 1.92285 -0.00014 0.00000 0.00016 0.00016 1.92302 A54 1.84207 -0.00053 0.00036 0.00003 0.00039 1.84246 A55 2.03979 0.00616 0.00086 -0.00025 0.00061 2.04040 A56 1.98968 0.00070 -0.00212 -0.00087 -0.00298 1.98670 A57 1.87718 0.00038 0.00216 0.00029 0.00245 1.87963 A58 1.93795 -0.00119 0.00086 0.00033 0.00118 1.93914 A59 1.91417 0.00023 -0.00141 0.00014 -0.00128 1.91289 A60 1.81804 -0.00038 0.00060 0.00022 0.00083 1.81887 A61 1.92696 0.00025 -0.00020 -0.00013 -0.00033 1.92664 A62 1.96096 0.00059 0.00028 0.00003 0.00033 1.96129 A63 1.94871 -0.00326 -0.00154 -0.00023 -0.00178 1.94693 A64 1.83529 0.00118 0.00040 -0.00009 0.00031 1.83560 A65 1.97971 0.00301 0.00037 0.00022 0.00058 1.98029 A66 1.85485 -0.00123 0.00055 0.00005 0.00060 1.85545 A67 1.87341 -0.00037 0.00006 0.00002 0.00008 1.87349 A68 1.92864 -0.00039 0.00049 -0.00004 0.00048 1.92912 A69 1.88787 -0.00005 0.00037 -0.00018 0.00018 1.88805 A70 1.87963 0.00031 -0.00016 0.00006 -0.00010 1.87954 A71 1.95835 0.00006 -0.00025 -0.00003 -0.00028 1.95807 A72 1.87746 0.00022 -0.00016 -0.00001 -0.00017 1.87729 A73 1.93060 -0.00015 -0.00030 0.00021 -0.00009 1.93050 A74 1.84111 -0.00010 0.00040 -0.00018 0.00022 1.84133 A75 1.86629 -0.00161 0.00064 -0.00018 0.00045 1.86674 A76 1.92652 0.00155 -0.00077 -0.00000 -0.00078 1.92574 A77 1.91006 0.00008 -0.00004 -0.00008 -0.00012 1.90994 A78 1.93214 -0.00090 0.00071 0.00006 0.00078 1.93292 A79 1.89529 0.00136 -0.00055 0.00013 -0.00042 1.89487 A80 1.93208 -0.00051 0.00003 0.00007 0.00010 1.93218 A81 2.02795 0.00020 -0.00399 -0.00002 -0.00404 2.02391 A82 1.88874 0.00034 0.00121 -0.00010 0.00109 1.88983 A83 1.92163 -0.00022 0.00040 -0.00032 0.00008 1.92171 A84 1.86936 -0.00006 -0.00114 0.00022 -0.00091 1.86845 A85 1.95194 0.00021 -0.00012 -0.00020 -0.00031 1.95163 A86 1.89761 -0.00007 -0.00011 0.00014 0.00003 1.89764 A87 1.93212 -0.00019 -0.00025 0.00027 0.00001 1.93213 A88 1.87822 -0.00049 0.00033 0.00007 0.00041 1.87863 A89 1.94966 -0.00042 0.00002 0.00017 0.00018 1.94985 A90 1.95019 0.00047 -0.00039 -0.00007 -0.00045 1.94974 A91 1.85628 0.00079 0.00037 -0.00019 0.00017 1.85645 A92 1.91146 -0.00024 -0.00013 -0.00005 -0.00019 1.91127 A93 1.91503 -0.00010 -0.00015 0.00006 -0.00009 1.91494 A94 1.89254 -0.00354 -0.00115 -0.00105 -0.00220 1.89035 A95 1.91419 0.00017 -0.00001 -0.00060 -0.00061 1.91358 A96 1.91967 0.00148 0.00002 0.00074 0.00077 1.92043 A97 1.95212 0.00150 -0.00029 0.00014 -0.00015 1.95197 A98 1.90974 0.00049 0.00151 0.00082 0.00234 1.91208 A99 1.87566 -0.00002 -0.00007 -0.00001 -0.00008 1.87558 A100 1.84465 0.00039 0.00058 -0.00014 0.00043 1.84508 A101 1.91530 0.00029 0.00010 0.00025 0.00035 1.91564 A102 1.98848 0.00303 -0.00031 0.00001 -0.00030 1.98818 A103 1.89014 -0.00101 -0.00032 0.00008 -0.00025 1.88989 A104 1.86898 -0.00189 -0.00007 -0.00025 -0.00032 1.86865 A105 1.91247 0.00032 0.00032 -0.00020 0.00011 1.91259 A106 1.88756 -0.00080 0.00032 0.00010 0.00043 1.88798 A107 1.94437 0.00006 -0.00006 -0.00002 -0.00007 1.94430 A108 1.95304 0.00129 -0.00019 -0.00013 -0.00033 1.95272 A109 1.89017 -0.00037 -0.00038 0.00009 -0.00029 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0.00018 -0.00093 -0.00106 -0.00200 1.16823 D215 -1.03016 -0.00080 -0.00187 -0.00102 -0.00289 -1.03306 D216 -3.08479 -0.00003 -0.00088 -0.00122 -0.00210 -3.08689 D217 1.29492 -0.00117 0.00249 0.00015 0.00264 1.29757 D218 -0.82096 -0.00029 0.00297 0.00018 0.00316 -0.81780 D219 -2.89765 -0.00046 0.00256 0.00002 0.00259 -2.89506 D220 -2.88904 -0.00076 0.00220 -0.00039 0.00180 -2.88724 D221 1.27827 0.00012 0.00269 -0.00037 0.00231 1.28058 D222 -0.79843 -0.00004 0.00228 -0.00053 0.00174 -0.79668 D223 -0.79180 -0.00063 0.00245 -0.00031 0.00213 -0.78967 D224 -2.90768 0.00026 0.00294 -0.00029 0.00265 -2.90503 D225 1.29881 0.00009 0.00253 -0.00045 0.00208 1.30089 D226 1.02653 -0.00019 -0.00656 0.00100 -0.00557 1.02096 D227 -3.07926 -0.00055 -0.00589 0.00236 -0.00354 -3.08280 D228 -0.99959 -0.00004 -0.00632 0.00130 -0.00502 -1.00461 D229 -3.09709 -0.00023 -0.00803 0.00159 -0.00645 -3.10353 D230 -0.91969 -0.00060 -0.00736 0.00294 -0.00442 -0.92411 D231 1.15997 -0.00008 -0.00779 0.00189 -0.00590 1.15408 D232 -1.05062 -0.00012 -0.00883 0.00155 -0.00728 -1.05791 D233 1.12678 -0.00048 -0.00816 0.00290 -0.00526 1.12152 D234 -3.07675 0.00003 -0.00859 0.00185 -0.00674 -3.08348 D235 1.44048 0.00022 0.00627 0.00731 0.01358 1.45406 D236 -0.71123 0.00081 0.00628 0.00702 0.01331 -0.69792 D237 -2.79869 -0.00000 0.00623 0.00730 0.01353 -2.78516 D238 -0.99368 0.00085 -0.00131 -0.00010 -0.00141 -0.99509 D239 1.11469 -0.00025 -0.00162 -0.00012 -0.00174 1.11295 D240 -3.07702 0.00018 -0.00146 0.00005 -0.00141 -3.07843 D241 3.01418 -0.00093 -0.01392 -0.00055 -0.01447 2.99971 D242 0.93239 0.00023 -0.01403 -0.00092 -0.01494 0.91745 D243 -1.16791 0.00007 -0.01388 -0.00093 -0.01481 -1.18272 D244 0.87567 -0.00028 0.00210 0.00031 0.00241 0.87807 D245 -1.30205 0.00041 0.00244 0.00034 0.00278 -1.29927 D246 2.90523 0.00005 0.00215 0.00013 0.00229 2.90751 D247 3.06142 0.00072 0.00273 0.00027 0.00300 3.06443 D248 0.88370 0.00141 0.00307 0.00030 0.00338 0.88708 D249 -1.19220 0.00105 0.00279 0.00010 0.00289 -1.18932 D250 -1.17979 -0.00058 0.00169 0.00008 0.00177 -1.17802 D251 2.92567 0.00011 0.00203 0.00011 0.00214 2.92782 D252 0.84976 -0.00025 0.00175 -0.00009 0.00166 0.85142 D253 1.64994 -0.00200 -0.01311 -0.00122 -0.01433 1.63561 D254 -0.53392 -0.00137 -0.01255 -0.00133 -0.01389 -0.54781 D255 -2.55866 -0.00149 -0.01296 -0.00107 -0.01402 -2.57269 D256 1.91576 -0.00060 -0.00646 -0.00815 -0.01462 1.90114 D257 -0.22657 -0.00053 -0.00798 -0.00858 -0.01655 -0.24312 D258 -2.31034 -0.00117 -0.00764 -0.00780 -0.01544 -2.32578 D259 -2.94066 0.00036 -0.02038 0.00028 -0.02009 -2.96075 D260 -0.83864 -0.00095 -0.02057 0.00025 -0.02032 -0.85896 D261 1.26585 0.00054 -0.02025 0.00026 -0.02000 1.24585 D262 1.02714 0.00022 -0.00147 -0.00192 -0.00339 1.02374 D263 -3.08855 0.00041 -0.00170 -0.00202 -0.00372 -3.09227 D264 -1.01218 0.00048 -0.00147 -0.00196 -0.00343 -1.01561 Item Value Threshold Converged? Maximum Force 0.006714 0.002500 NO RMS Force 0.001169 0.001667 YES Maximum Displacement 0.054158 0.010000 NO RMS Displacement 0.013498 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091485 0.750659 1.603238 2 6 0 -0.735752 -0.555332 1.497203 3 8 0 0.871706 0.764011 0.395498 4 6 0 -0.783440 2.008482 1.713235 5 8 0 -1.980339 -0.549340 2.220896 6 6 0 -0.056841 -1.795695 2.087429 7 6 0 1.905530 1.694786 0.285049 8 6 0 -2.066352 1.816904 2.525515 9 8 0 -0.005615 3.049694 2.313024 10 6 0 -2.812179 0.568932 2.068218 11 8 0 1.278667 -1.990898 1.641167 12 8 0 2.915170 1.006716 -0.453523 13 6 0 1.475057 3.000385 -0.447352 14 8 0 -2.860780 2.999580 2.447194 15 8 0 -3.209440 0.811239 0.722809 16 6 0 1.568002 -3.221804 1.054016 17 6 0 4.149454 1.708650 -0.645671 18 6 0 2.624591 3.543856 -1.292995 19 8 0 0.334996 2.755052 -1.265787 20 6 0 -4.022083 -0.193285 0.093724 21 8 0 1.275826 -3.277937 -0.334783 22 6 0 3.060270 -3.506766 1.278461 23 6 0 3.962229 3.238328 -0.634767 24 6 0 5.228901 1.220844 0.320006 25 8 0 2.421641 4.936799 -1.473112 26 6 0 -3.748637 -0.109293 -1.419934 27 6 0 -5.506775 0.057227 0.392865 28 6 0 2.019608 -2.370554 -1.173651 29 6 0 3.867244 -2.476632 0.494640 30 8 0 3.359563 -3.468801 2.657807 31 8 0 4.957460 3.898540 -1.419726 32 8 0 5.722045 -0.026377 -0.154052 33 8 0 -4.629121 -1.005612 -2.124283 34 6 0 -2.325770 -0.481586 -1.811429 35 6 0 -6.412496 -0.840844 -0.468451 36 8 0 -5.799710 -0.080310 1.781792 37 6 0 3.541186 -2.593773 -0.996103 38 6 0 1.608806 -2.651877 -2.604585 39 8 0 5.274265 -2.617650 0.781868 40 6 0 -6.000728 -0.787213 -1.942937 41 8 0 -1.998445 -1.746617 -1.259380 42 8 0 -7.781569 -0.519588 -0.288448 43 8 0 4.297550 -1.728306 -1.817387 44 8 0 0.292177 -2.124389 -2.845749 45 8 0 -6.442619 0.469194 -2.436567 46 1 0 0.763057 0.720779 2.473612 47 1 0 -0.945150 -0.729570 0.441029 48 1 0 -1.069297 2.288199 0.692602 49 1 0 -0.676572 -2.662570 1.834128 50 1 0 -0.038879 -1.693816 3.180672 51 1 0 2.284125 1.964849 1.285161 52 1 0 -1.813931 1.692430 3.583118 53 1 0 -0.624366 3.795211 2.410745 54 1 0 -3.691763 0.365944 2.682825 55 1 0 1.233736 3.739687 0.325698 56 1 0 -3.337662 2.938372 1.600616 57 1 0 0.956503 -4.021015 1.490400 58 1 0 4.474322 1.445571 -1.658716 59 1 0 2.603783 3.020217 -2.262549 60 1 0 0.156124 3.594979 -1.720438 61 1 0 -3.717158 -1.183773 0.448871 62 1 0 3.264852 -4.508920 0.862007 63 1 0 3.968743 3.642654 0.390692 64 1 0 4.808657 1.136330 1.331370 65 1 0 6.054822 1.951876 0.364502 66 1 0 3.236281 5.270408 -1.886540 67 1 0 -3.935267 0.923456 -1.747321 68 1 0 -5.733306 1.102124 0.156297 69 1 0 1.776506 -1.332049 -0.920599 70 1 0 3.598065 -1.478067 0.849068 71 1 0 4.325751 -3.372901 2.709608 72 1 0 5.791750 3.910499 -0.926939 73 1 0 5.936407 -0.630548 0.577778 74 1 0 -2.268644 -0.500253 -2.909755 75 1 0 -1.647372 0.307715 -1.456372 76 1 0 -6.273437 -1.886159 -0.152470 77 1 0 -5.792703 -1.027970 1.996476 78 1 0 3.766409 -3.628827 -1.311513 79 1 0 1.625437 -3.736654 -2.777953 80 1 0 2.329109 -2.166290 -3.272688 81 1 0 5.621377 -3.323938 0.209579 82 1 0 -6.488493 -1.599790 -2.497859 83 1 0 -1.133106 -2.010510 -1.637843 84 1 0 -8.027047 0.112873 -0.980099 85 1 0 4.736742 -1.054071 -1.258304 86 1 0 -0.006110 -2.460099 -3.704229 87 1 0 -6.227587 0.497218 -3.383067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1015086 0.0472474 0.0410678 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6957.1575020937 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33483099 A.U. after 10 cycles Convg = 0.4099D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007366955 RMS 0.001298500 Step number 112 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.55D+00 RLast= 1.22D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00029 0.00065 0.00183 0.00190 0.00256 Eigenvalues --- 0.00320 0.00374 0.00413 0.00440 0.00457 Eigenvalues --- 0.00527 0.00568 0.00628 0.00657 0.00713 Eigenvalues --- 0.00774 0.00864 0.00878 0.00980 0.01041 Eigenvalues --- 0.01056 0.01128 0.01181 0.01269 0.01282 Eigenvalues --- 0.01360 0.01435 0.01484 0.01514 0.01685 Eigenvalues --- 0.02170 0.02432 0.02530 0.02642 0.02848 Eigenvalues --- 0.03007 0.03062 0.03080 0.03238 0.03384 Eigenvalues --- 0.03418 0.03843 0.04227 0.04318 0.04370 Eigenvalues --- 0.04483 0.04507 0.04530 0.04607 0.04647 Eigenvalues --- 0.04662 0.04767 0.04804 0.04840 0.04906 Eigenvalues --- 0.04949 0.04987 0.05061 0.05095 0.05186 Eigenvalues --- 0.05248 0.05280 0.05304 0.05441 0.05504 Eigenvalues --- 0.05609 0.05645 0.05754 0.05813 0.05885 Eigenvalues --- 0.05958 0.05983 0.06042 0.06126 0.06155 Eigenvalues --- 0.06295 0.06353 0.06472 0.06497 0.06581 Eigenvalues --- 0.06693 0.06736 0.06832 0.06920 0.06974 Eigenvalues --- 0.07060 0.07157 0.07162 0.07223 0.07309 Eigenvalues --- 0.07372 0.07512 0.07627 0.07736 0.08098 Eigenvalues --- 0.08323 0.08643 0.08867 0.09077 0.09234 Eigenvalues --- 0.09756 0.10171 0.10429 0.10744 0.10942 Eigenvalues --- 0.11143 0.11273 0.11378 0.11567 0.11672 Eigenvalues --- 0.11912 0.12546 0.13278 0.13379 0.13771 Eigenvalues --- 0.13854 0.13983 0.14541 0.14902 0.15268 Eigenvalues --- 0.15876 0.15985 0.16015 0.16036 0.16041 Eigenvalues --- 0.16113 0.16132 0.16171 0.16309 0.16414 Eigenvalues --- 0.16567 0.16637 0.16827 0.16926 0.17056 Eigenvalues --- 0.17401 0.17560 0.17893 0.17989 0.18591 Eigenvalues --- 0.18817 0.19043 0.19384 0.19657 0.19960 Eigenvalues --- 0.20060 0.20116 0.20417 0.20942 0.21090 Eigenvalues --- 0.21639 0.22216 0.22285 0.22368 0.23494 Eigenvalues --- 0.24031 0.24533 0.25519 0.25699 0.26112 Eigenvalues --- 0.26208 0.26380 0.26715 0.26972 0.27094 Eigenvalues --- 0.27117 0.27230 0.27427 0.27771 0.27827 Eigenvalues --- 0.28021 0.28219 0.28566 0.28978 0.29029 Eigenvalues --- 0.29508 0.31226 0.32259 0.33686 0.33849 Eigenvalues --- 0.34029 0.34188 0.34226 0.34259 0.34282 Eigenvalues --- 0.34291 0.34313 0.34330 0.34368 0.34372 Eigenvalues --- 0.34405 0.34409 0.34431 0.34442 0.34494 Eigenvalues --- 0.34545 0.34571 0.34605 0.34621 0.34643 Eigenvalues --- 0.34703 0.34729 0.34785 0.34854 0.34906 Eigenvalues --- 0.35156 0.35620 0.36032 0.36886 0.37558 Eigenvalues --- 0.37929 0.38209 0.38386 0.38661 0.38899 Eigenvalues --- 0.38975 0.39309 0.40037 0.40491 0.40698 Eigenvalues --- 0.40946 0.41217 0.41276 0.41396 0.41801 Eigenvalues --- 0.41983 0.42089 0.42193 0.42831 0.42916 Eigenvalues --- 0.43003 0.45090 0.46143 0.49058 0.49746 Eigenvalues --- 0.51013 0.51070 0.51131 0.51228 0.51274 Eigenvalues --- 0.51375 0.51381 0.51427 0.51477 0.51575 Eigenvalues --- 0.51671 0.51992 0.53626 0.58047 0.59184 Eigenvalues --- 0.72423 1.66942 2.52833 4.78902 15.50052 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.682 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.31669 -1.31669 Cosine: 0.995 > 0.970 Length: 1.041 GDIIS step was calculated using 2 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.10104593 RMS(Int)= 0.00188995 Iteration 2 RMS(Cart)= 0.00757018 RMS(Int)= 0.00003479 Iteration 3 RMS(Cart)= 0.00002529 RMS(Int)= 0.00003347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003347 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92827 0.00158 -0.00037 -0.00012 -0.00047 2.92780 R2 2.71724 -0.00094 0.00048 0.00378 0.00426 2.72150 R3 2.90288 0.00089 0.00116 0.00224 0.00340 2.90627 R4 2.07823 0.00049 -0.00018 -0.00105 -0.00124 2.07699 R5 2.72066 0.00005 -0.00028 -0.00144 -0.00170 2.71895 R6 2.89553 0.00152 -0.00016 -0.00128 -0.00144 2.89409 R7 2.06120 0.00023 -0.00029 -0.00118 -0.00147 2.05973 R8 2.63705 -0.00008 -0.00063 0.00150 0.00088 2.63793 R9 2.89218 -0.00063 -0.00025 0.00048 0.00022 2.89240 R10 2.70494 0.00040 -0.00041 -0.00077 -0.00118 2.70375 R11 2.07151 0.00033 0.00023 0.00029 0.00053 2.07204 R12 2.64953 0.00153 0.00151 0.00095 0.00247 2.65200 R13 2.68636 -0.00051 0.00086 0.00337 0.00423 2.69059 R14 2.06983 0.00023 -0.00035 -0.00119 -0.00154 2.06829 R15 2.07516 0.00004 0.00004 0.00046 0.00050 2.07566 R16 2.69794 0.00096 -0.00021 0.00003 -0.00014 2.69780 R17 2.94355 0.00031 -0.00035 -0.00170 -0.00209 2.94146 R18 2.08427 -0.00043 0.00003 0.00031 0.00034 2.08461 R19 2.88009 -0.00202 0.00016 -0.00030 -0.00015 2.87994 R20 2.69640 -0.00089 0.00034 0.00081 0.00115 2.69755 R21 2.06814 0.00027 -0.00001 -0.00032 -0.00033 2.06781 R22 1.84013 -0.00032 0.00011 0.00055 0.00066 1.84079 R23 2.69023 0.00088 -0.00258 -0.00282 -0.00540 2.68483 R24 2.06371 -0.00045 0.00015 0.00043 0.00058 2.06429 R25 2.63452 0.00345 -0.00034 -0.00402 -0.00436 2.63015 R26 2.70771 0.00091 0.00041 0.00304 0.00348 2.71119 R27 2.88572 0.00065 0.00080 0.00048 0.00122 2.88694 R28 2.69229 -0.00017 -0.00006 0.00115 0.00109 2.69338 R29 2.07217 0.00024 0.00005 -0.00021 -0.00015 2.07202 R30 1.83980 -0.00012 -0.00012 -0.00016 -0.00027 1.83952 R31 2.71569 0.00060 0.00027 0.00076 0.00103 2.71672 R32 2.68400 -0.00226 0.00066 0.00252 0.00317 2.68717 R33 2.90210 0.00029 -0.00017 -0.00080 -0.00096 2.90113 R34 2.07276 -0.00024 -0.00015 0.00010 -0.00004 2.07272 R35 2.91232 -0.00049 -0.00032 -0.00015 -0.00046 2.91186 R36 2.88806 -0.00084 -0.00061 0.00140 0.00079 2.88885 R37 2.07096 0.00037 0.00026 0.00027 0.00053 2.07149 R38 2.87579 0.00073 0.00029 -0.00105 -0.00072 2.87507 R39 2.68176 0.00028 0.00021 -0.00012 0.00009 2.68185 R40 2.08270 -0.00034 -0.00012 0.00031 0.00019 2.08290 R41 1.83623 -0.00010 -0.00018 -0.00016 -0.00034 1.83589 R42 2.91103 0.00114 0.00067 -0.00027 0.00040 2.91142 R43 2.90093 0.00186 0.00063 -0.00048 0.00015 2.90108 R44 2.07024 0.00025 -0.00019 -0.00044 -0.00062 2.06962 R45 2.72557 -0.00112 -0.00085 -0.00099 -0.00186 2.72371 R46 2.88253 0.00034 0.00032 -0.00098 -0.00065 2.88188 R47 2.66821 -0.00006 0.00007 -0.00027 -0.00020 2.66801 R48 2.08693 -0.00007 -0.00026 -0.00045 -0.00071 2.08622 R49 2.70074 -0.00011 -0.00022 -0.00175 -0.00197 2.69877 R50 2.08306 -0.00034 0.00004 0.00061 0.00064 2.08371 R51 2.68812 0.00060 -0.00173 -0.00174 -0.00347 2.68465 R52 2.07578 -0.00001 0.00037 -0.00000 0.00036 2.07614 R53 2.08601 -0.00063 0.00034 0.00055 0.00090 2.08691 R54 1.83786 -0.00001 -0.00011 -0.00018 -0.00029 1.83757 R55 2.72196 -0.00034 -0.00056 0.00021 -0.00034 2.72161 R56 2.87613 -0.00047 0.00050 0.00029 0.00079 2.87692 R57 2.07748 0.00008 -0.00000 -0.00025 -0.00026 2.07723 R58 2.90842 0.00020 0.00004 -0.00005 -0.00002 2.90840 R59 2.69499 -0.00089 -0.00013 0.00078 0.00065 2.69565 R60 2.06931 0.00019 0.00000 -0.00050 -0.00049 2.06881 R61 2.92545 0.00075 0.00041 0.00065 0.00105 2.92649 R62 2.86309 -0.00060 -0.00002 0.00012 0.00009 2.86318 R63 2.07149 -0.00043 0.00028 0.00134 0.00162 2.07311 R64 2.89218 0.00061 -0.00011 0.00122 0.00113 2.89331 R65 2.72677 0.00079 0.00127 0.00594 0.00721 2.73398 R66 2.06595 -0.00038 0.00009 0.00035 0.00044 2.06639 R67 1.83741 0.00017 -0.00005 -0.00046 -0.00050 1.83691 R68 1.83120 -0.00016 0.00004 0.00072 0.00076 1.83197 R69 1.83853 -0.00068 0.00140 0.00444 0.00584 1.84437 R70 2.64689 -0.00089 0.00055 0.00089 0.00143 2.64833 R71 2.68062 -0.00172 0.00002 0.00165 0.00168 2.68229 R72 2.07864 0.00034 -0.00024 -0.00116 -0.00140 2.07724 R73 2.07809 -0.00018 0.00013 0.00056 0.00069 2.07878 R74 2.89476 0.00058 -0.00006 -0.00061 -0.00067 2.89409 R75 2.67913 -0.00355 -0.00036 0.00131 0.00096 2.68008 R76 2.08030 -0.00079 -0.00037 0.00054 0.00018 2.08048 R77 1.83624 -0.00014 -0.00003 0.00008 0.00004 1.83629 R78 2.66956 -0.00186 -0.00037 -0.00162 -0.00199 2.66757 R79 2.08859 0.00037 0.00012 0.00022 0.00034 2.08893 R80 2.71879 -0.00219 0.00018 0.00280 0.00299 2.72177 R81 2.07618 0.00035 0.00010 -0.00058 -0.00048 2.07570 R82 2.07095 0.00020 -0.00008 -0.00061 -0.00069 2.07026 R83 1.83882 -0.00097 -0.00023 0.00015 -0.00007 1.83874 R84 2.68414 0.00112 -0.00052 -0.00178 -0.00229 2.68185 R85 2.07538 -0.00039 -0.00010 0.00056 0.00047 2.07584 R86 1.85317 -0.00080 0.00013 0.00026 0.00039 1.85356 R87 1.83084 0.00269 0.00026 -0.00113 -0.00087 1.82997 R88 1.85160 0.00026 -0.00039 0.00109 0.00071 1.85231 R89 1.83085 -0.00012 -0.00013 -0.00016 -0.00029 1.83057 R90 1.83497 -0.00033 0.00002 0.00029 0.00030 1.83527 A1 1.81319 0.00402 -0.00088 -0.00331 -0.00419 1.80900 A2 1.97246 -0.00010 -0.00043 -0.00244 -0.00292 1.96954 A3 1.93613 -0.00018 0.00200 0.00518 0.00721 1.94333 A4 1.94077 -0.00351 -0.00056 -0.00001 -0.00058 1.94019 A5 1.91097 0.00057 0.00012 -0.00082 -0.00069 1.91027 A6 1.88955 -0.00069 -0.00023 0.00131 0.00109 1.89064 A7 2.00820 -0.00123 0.00012 0.00612 0.00615 2.01435 A8 2.00354 0.00166 0.00340 0.00935 0.01272 2.01626 A9 1.87903 0.00010 -0.00176 -0.00676 -0.00848 1.87055 A10 1.76478 -0.00230 0.00092 -0.00003 0.00076 1.76555 A11 1.89805 0.00029 0.00008 -0.00300 -0.00290 1.89514 A12 1.90577 0.00151 -0.00288 -0.00620 -0.00904 1.89673 A13 2.06538 -0.00737 -0.00010 -0.00299 -0.00309 2.06229 A14 1.99648 -0.00011 0.00031 0.00451 0.00477 2.00124 A15 1.89244 -0.00061 0.00057 0.00134 0.00193 1.89437 A16 1.86585 0.00057 -0.00085 -0.00278 -0.00363 1.86223 A17 1.90093 -0.00043 0.00042 -0.00072 -0.00031 1.90062 A18 1.88336 0.00075 -0.00058 -0.00393 -0.00449 1.87888 A19 1.92435 -0.00015 0.00011 0.00156 0.00166 1.92601 A20 2.05045 0.00159 -0.00180 -0.00394 -0.00575 2.04470 A21 1.98941 0.00670 -0.00459 -0.00775 -0.01236 1.97705 A22 1.87643 -0.00029 -0.00157 -0.00055 -0.00216 1.87427 A23 1.89192 -0.00353 0.00223 -0.00017 0.00207 1.89400 A24 1.92867 -0.00262 -0.00022 0.00050 0.00020 1.92887 A25 1.88588 -0.00102 0.00251 0.00461 0.00712 1.89301 A26 1.88905 0.00051 0.00201 0.00388 0.00588 1.89493 A27 1.81667 0.00303 0.00068 0.00149 0.00223 1.81890 A28 1.97310 -0.00175 0.00051 -0.00060 0.00002 1.97312 A29 1.92394 -0.00034 0.00031 -0.00023 0.00005 1.92399 A30 1.93494 -0.00066 -0.00104 -0.00180 -0.00306 1.93189 A31 1.92234 0.00032 -0.00012 0.00087 0.00083 1.92316 A32 1.89229 -0.00047 -0.00032 0.00032 0.00000 1.89229 A33 1.93206 0.00070 -0.00021 0.00159 0.00133 1.93339 A34 1.91115 0.00032 0.00010 -0.00042 -0.00030 1.91085 A35 1.91111 -0.00090 0.00041 0.00018 0.00060 1.91171 A36 1.97118 -0.00094 0.00044 0.00155 0.00202 1.97320 A37 1.88567 0.00024 -0.00036 -0.00130 -0.00166 1.88400 A38 1.85014 0.00053 -0.00038 -0.00178 -0.00217 1.84797 A39 1.82727 0.00089 0.00042 -0.00224 -0.00181 1.82546 A40 1.90719 -0.00098 -0.00210 -0.00428 -0.00645 1.90074 A41 1.98693 0.00460 0.00069 -0.00091 -0.00019 1.98674 A42 1.84245 -0.00028 -0.00057 0.00020 -0.00037 1.84208 A43 1.85537 -0.00353 0.00124 0.00451 0.00578 1.86115 A44 1.95787 0.00046 -0.00096 -0.00106 -0.00203 1.95585 A45 1.91639 -0.00012 0.00163 0.00133 0.00295 1.91935 A46 2.03580 -0.00689 -0.00215 -0.00867 -0.01082 2.02498 A47 2.02913 -0.00057 -0.00304 -0.00548 -0.00863 2.02050 A48 1.92906 0.00043 -0.00038 0.00057 -0.00012 1.92894 A49 1.92508 -0.00063 -0.00022 -0.00068 -0.00082 1.92426 A50 1.86968 0.00013 0.00031 -0.00040 0.00002 1.86969 A51 1.92362 0.00111 0.00046 -0.00082 -0.00024 1.92337 A52 1.89244 -0.00101 -0.00039 0.00015 -0.00018 1.89226 A53 1.92302 -0.00008 0.00022 0.00122 0.00138 1.92440 A54 1.84246 -0.00057 0.00052 0.00158 0.00210 1.84456 A55 2.04040 0.00565 0.00080 -0.00315 -0.00234 2.03805 A56 1.98670 0.00108 -0.00392 -0.00405 -0.00794 1.97876 A57 1.87963 0.00089 0.00322 0.00410 0.00732 1.88695 A58 1.93914 -0.00163 0.00156 0.00365 0.00519 1.94433 A59 1.91289 -0.00011 -0.00168 0.00069 -0.00105 1.91184 A60 1.81887 -0.00005 0.00110 -0.00191 -0.00079 1.81809 A61 1.92664 -0.00025 -0.00043 -0.00280 -0.00322 1.92341 A62 1.96129 0.00062 0.00043 0.00071 0.00104 1.96233 A63 1.94693 -0.00327 -0.00234 -0.00176 -0.00406 1.94287 A64 1.83560 0.00122 0.00040 0.00053 0.00095 1.83655 A65 1.98029 0.00312 0.00076 0.00271 0.00351 1.98380 A66 1.85545 -0.00135 0.00079 -0.00067 0.00014 1.85559 A67 1.87349 -0.00043 0.00010 -0.00177 -0.00170 1.87179 A68 1.92912 -0.00040 0.00063 0.00146 0.00190 1.93102 A69 1.88805 -0.00006 0.00023 0.00070 0.00105 1.88910 A70 1.87954 0.00032 -0.00013 -0.00100 -0.00113 1.87841 A71 1.95807 0.00006 -0.00037 0.00144 0.00110 1.95917 A72 1.87729 0.00024 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-1.21741 D179 2.90777 -0.00012 0.01791 0.09524 0.11317 3.02093 D180 0.84204 -0.00028 0.01815 0.09532 0.11345 0.95549 D181 -2.51200 0.00201 -0.03592 0.07783 0.04191 -2.47010 D182 -0.40135 0.00064 -0.03897 0.07856 0.03958 -0.36176 D183 1.67629 0.00214 -0.03721 0.07300 0.03579 1.71208 D184 1.02282 -0.00066 -0.00178 0.00428 0.00249 1.02531 D185 -3.09417 0.00173 -0.00226 0.00100 -0.00126 -3.09543 D186 -1.05043 0.00007 -0.00175 0.00386 0.00211 -1.04833 D187 0.91517 0.00085 -0.00361 -0.00845 -0.01205 0.90311 D188 3.03109 0.00045 -0.00312 -0.00756 -0.01067 3.02042 D189 -1.22032 0.00003 -0.00332 -0.00619 -0.00951 -1.22982 D190 -1.20595 -0.00003 -0.00364 -0.00466 -0.00829 -1.21424 D191 0.90997 -0.00042 -0.00314 -0.00377 -0.00691 0.90306 D192 2.94175 -0.00085 -0.00334 -0.00240 -0.00574 2.93600 D193 3.01737 0.00096 -0.00388 -0.00760 -0.01148 3.00589 D194 -1.14989 0.00056 -0.00339 -0.00671 -0.01010 -1.15999 D195 0.88189 0.00014 -0.00359 -0.00535 -0.00894 0.87295 D196 -0.85008 -0.00054 -0.00128 0.00937 0.00809 -0.84198 D197 -3.04175 0.00075 -0.00083 0.00860 0.00777 -3.03398 D198 1.17814 0.00069 0.00005 0.00690 0.00696 1.18510 D199 -3.04642 -0.00143 -0.00104 0.01004 0.00899 -3.03743 D200 1.04509 -0.00015 -0.00059 0.00926 0.00867 1.05376 D201 -1.01820 -0.00020 0.00029 0.00757 0.00786 -1.01034 D202 1.22660 -0.00073 -0.00143 0.01053 0.00910 1.23570 D203 -0.96507 0.00055 -0.00098 0.00975 0.00877 -0.95630 D204 -3.02836 0.00050 -0.00010 0.00806 0.00796 -3.02040 D205 -1.29813 -0.00024 -0.00312 0.00747 0.00435 -1.29378 D206 0.89357 -0.00000 -0.00317 0.01051 0.00733 0.90090 D207 2.93829 -0.00030 -0.00232 0.00888 0.00656 2.94484 D208 -0.95179 -0.00059 -0.00301 -0.00906 -0.01205 -0.96385 D209 3.13011 -0.00147 -0.00419 -0.01394 -0.01812 3.11199 D210 1.07627 -0.00073 -0.00315 -0.01342 -0.01656 1.05972 D211 -3.01376 0.00040 -0.00326 -0.00967 -0.01292 -3.02668 D212 1.06814 -0.00048 -0.00444 -0.01455 -0.01899 1.04915 D213 -0.98569 0.00026 -0.00339 -0.01402 -0.01743 -1.00312 D214 1.16823 0.00010 -0.00263 -0.00847 -0.01110 1.15712 D215 -1.03306 -0.00078 -0.00381 -0.01334 -0.01717 -1.05023 D216 -3.08689 -0.00003 -0.00277 -0.01282 -0.01561 -3.10250 D217 1.29757 -0.00095 0.00348 0.02826 0.03177 1.32933 D218 -0.81780 -0.00015 0.00416 0.02778 0.03198 -0.78582 D219 -2.89506 -0.00026 0.00341 0.02564 0.02908 -2.86599 D220 -2.88724 -0.00078 0.00237 0.02555 0.02789 -2.85935 D221 1.28058 0.00002 0.00305 0.02508 0.02810 1.30868 D222 -0.79668 -0.00009 0.00230 0.02293 0.02520 -0.77148 D223 -0.78967 -0.00064 0.00281 0.02508 0.02788 -0.76178 D224 -2.90503 0.00016 0.00349 0.02461 0.02809 -2.87694 D225 1.30089 0.00005 0.00274 0.02246 0.02519 1.32608 D226 1.02096 -0.00024 -0.00733 0.00044 -0.00693 1.01403 D227 -3.08280 -0.00035 -0.00466 0.00167 -0.00301 -3.08581 D228 -1.00461 0.00001 -0.00661 0.00484 -0.00179 -1.00640 D229 -3.10353 -0.00047 -0.00849 -0.00687 -0.01538 -3.11891 D230 -0.92411 -0.00058 -0.00582 -0.00563 -0.01145 -0.93556 D231 1.15408 -0.00022 -0.00777 -0.00246 -0.01023 1.14385 D232 -1.05791 -0.00019 -0.00959 -0.00339 -0.01300 -1.07090 D233 1.12152 -0.00030 -0.00692 -0.00215 -0.00908 1.11245 D234 -3.08348 0.00006 -0.00887 0.00101 -0.00785 -3.09133 D235 1.45406 0.00010 0.01788 0.03216 0.05004 1.50411 D236 -0.69792 0.00088 0.01752 0.03496 0.05248 -0.64544 D237 -2.78516 -0.00009 0.01782 0.03163 0.04944 -2.73572 D238 -0.99509 0.00084 -0.00185 -0.00095 -0.00280 -0.99788 D239 1.11295 -0.00027 -0.00229 0.00305 0.00076 1.11371 D240 -3.07843 0.00018 -0.00185 0.00120 -0.00065 -3.07908 D241 2.99971 -0.00085 -0.01905 -0.04166 -0.06071 2.93900 D242 0.91745 0.00036 -0.01967 -0.04559 -0.06526 0.85219 D243 -1.18272 0.00007 -0.01949 -0.04483 -0.06432 -1.24704 D244 0.87807 -0.00029 0.00317 -0.00769 -0.00453 0.87355 D245 -1.29927 0.00040 0.00366 -0.01088 -0.00722 -1.30650 D246 2.90751 0.00005 0.00301 -0.01016 -0.00715 2.90036 D247 3.06443 0.00070 0.00396 -0.01095 -0.00700 3.05743 D248 0.88708 0.00138 0.00445 -0.01414 -0.00969 0.87739 D249 -1.18932 0.00103 0.00380 -0.01342 -0.00962 -1.19894 D250 -1.17802 -0.00057 0.00233 -0.00743 -0.00509 -1.18311 D251 2.92782 0.00011 0.00282 -0.01061 -0.00779 2.92003 D252 0.85142 -0.00024 0.00218 -0.00990 -0.00772 0.84370 D253 1.63561 -0.00193 -0.01886 0.04858 0.02971 1.66533 D254 -0.54781 -0.00134 -0.01828 0.04818 0.02990 -0.51791 D255 -2.57269 -0.00145 -0.01846 0.04857 0.03011 -2.54258 D256 1.90114 -0.00039 -0.01925 0.00779 -0.01147 1.88967 D257 -0.24312 -0.00044 -0.02179 0.00681 -0.01496 -0.25808 D258 -2.32578 -0.00101 -0.02033 0.00541 -0.01492 -2.34070 D259 -2.96075 0.00036 -0.02646 -0.00608 -0.03254 -2.99329 D260 -0.85896 -0.00086 -0.02675 -0.00483 -0.03159 -0.89055 D261 1.24585 0.00054 -0.02633 -0.00593 -0.03226 1.21359 D262 1.02374 0.00029 -0.00446 -0.02009 -0.02455 0.99919 D263 -3.09227 0.00041 -0.00489 -0.01776 -0.02266 -3.11493 D264 -1.01561 0.00049 -0.00452 -0.01824 -0.02275 -1.03836 Item Value Threshold Converged? Maximum Force 0.007367 0.002500 NO RMS Force 0.001299 0.001667 YES Maximum Displacement 0.467369 0.010000 NO RMS Displacement 0.101987 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104895 0.731196 1.601381 2 6 0 -0.725025 -0.573055 1.498594 3 8 0 0.857551 0.752682 0.373742 4 6 0 -0.771635 1.987555 1.737366 5 8 0 -1.965645 -0.574543 2.227310 6 6 0 -0.051375 -1.829645 2.057725 7 6 0 1.865043 1.708938 0.235319 8 6 0 -2.056869 1.785438 2.543615 9 8 0 0.004651 3.019302 2.353779 10 6 0 -2.801211 0.542170 2.071592 11 8 0 1.307630 -1.965785 1.655511 12 8 0 2.864226 1.054761 -0.546836 13 6 0 1.378832 3.008910 -0.469334 14 8 0 -2.850485 2.970238 2.479393 15 8 0 -3.188650 0.786160 0.726642 16 6 0 1.679675 -3.217846 1.174801 17 6 0 4.077196 1.792744 -0.752867 18 6 0 2.504768 3.620158 -1.301512 19 8 0 0.251599 2.730063 -1.295770 20 6 0 -4.007924 -0.213543 0.097232 21 8 0 1.373651 -3.407770 -0.200817 22 6 0 3.190395 -3.383047 1.392325 23 6 0 3.858623 3.316190 -0.677493 24 6 0 5.196488 1.287691 0.157670 25 8 0 2.266335 5.014527 -1.415260 26 6 0 -3.712463 -0.162891 -1.413982 27 6 0 -5.490733 0.071727 0.374163 28 6 0 2.032433 -2.506783 -1.112767 29 6 0 3.918407 -2.373751 0.510835 30 8 0 3.504141 -3.211056 2.758085 31 8 0 4.821359 4.031164 -1.453060 32 8 0 5.706016 0.079705 -0.389518 33 8 0 -4.605515 -1.051291 -2.112143 34 6 0 -2.293943 -0.579789 -1.776880 35 6 0 -6.408715 -0.814121 -0.486814 36 8 0 -5.799355 -0.043167 1.762104 37 6 0 3.569204 -2.620936 -0.959247 38 6 0 1.610627 -2.900473 -2.513735 39 8 0 5.340161 -2.425534 0.773611 40 6 0 -5.974676 -0.796635 -1.955405 41 8 0 -2.005223 -1.836409 -1.183357 42 8 0 -7.769887 -0.448235 -0.329516 43 8 0 4.251295 -1.779791 -1.864723 44 8 0 0.269439 -2.441306 -2.768388 45 8 0 -6.380401 0.457699 -2.480842 46 1 0 0.797067 0.698734 2.454528 47 1 0 -0.942204 -0.733974 0.442681 48 1 0 -1.059468 2.282373 0.721249 49 1 0 -0.638240 -2.691237 1.724310 50 1 0 -0.086724 -1.785668 3.154668 51 1 0 2.272416 1.979861 1.224025 52 1 0 -1.808124 1.648575 3.600378 53 1 0 -0.620605 3.755857 2.477952 54 1 0 -3.683054 0.335348 2.682213 55 1 0 1.105081 3.720335 0.318809 56 1 0 -3.318520 2.927604 1.626926 57 1 0 1.133513 -4.020819 1.684694 58 1 0 4.374846 1.575011 -1.785156 59 1 0 2.484022 3.141231 -2.294028 60 1 0 0.021602 3.574690 -1.717121 61 1 0 -3.726191 -1.203232 0.472189 62 1 0 3.454371 -4.400731 1.055572 63 1 0 3.876229 3.678641 0.363735 64 1 0 4.805387 1.145241 1.174417 65 1 0 6.006571 2.035609 0.220617 66 1 0 3.065433 5.387914 -1.824630 67 1 0 -3.868777 0.868042 -1.761874 68 1 0 -5.691278 1.118444 0.123799 69 1 0 1.726370 -1.471451 -0.918044 70 1 0 3.605978 -1.365884 0.797732 71 1 0 4.466411 -3.077278 2.790072 72 1 0 5.689252 3.956402 -1.027647 73 1 0 5.922482 -0.569791 0.306088 74 1 0 -2.218975 -0.631692 -2.872320 75 1 0 -1.602322 0.203485 -1.433031 76 1 0 -6.304065 -1.858299 -0.153928 77 1 0 -5.809803 -0.988113 1.988402 78 1 0 3.849646 -3.662532 -1.200846 79 1 0 1.666438 -3.992860 -2.614175 80 1 0 2.298696 -2.432880 -3.226557 81 1 0 5.717722 -3.124788 0.212130 82 1 0 -6.472470 -1.609107 -2.502001 83 1 0 -1.170390 -2.161773 -1.582461 84 1 0 -7.999367 0.159591 -1.047597 85 1 0 4.653230 -1.028683 -1.379879 86 1 0 -0.016669 -2.822740 -3.611609 87 1 0 -6.130775 0.468001 -3.419342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1001278 0.0475020 0.0411091 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6951.0723655156 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33483526 A.U. after 12 cycles Convg = 0.3442D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007016102 RMS 0.001183891 Step number 113 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D-02 RLast= 5.08D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00042 0.00138 0.00166 0.00199 0.00277 Eigenvalues --- 0.00320 0.00371 0.00404 0.00433 0.00450 Eigenvalues --- 0.00528 0.00606 0.00626 0.00654 0.00661 Eigenvalues --- 0.00776 0.00845 0.00890 0.00974 0.01019 Eigenvalues --- 0.01056 0.01141 0.01184 0.01242 0.01278 Eigenvalues --- 0.01354 0.01429 0.01498 0.01517 0.01690 Eigenvalues --- 0.02178 0.02428 0.02525 0.02632 0.02846 Eigenvalues --- 0.03022 0.03059 0.03076 0.03240 0.03392 Eigenvalues --- 0.03418 0.03844 0.04211 0.04313 0.04358 Eigenvalues --- 0.04470 0.04515 0.04526 0.04606 0.04645 Eigenvalues --- 0.04661 0.04767 0.04819 0.04841 0.04900 Eigenvalues --- 0.04951 0.04994 0.05071 0.05095 0.05176 Eigenvalues --- 0.05244 0.05283 0.05314 0.05426 0.05525 Eigenvalues --- 0.05609 0.05640 0.05750 0.05804 0.05883 Eigenvalues --- 0.05961 0.05980 0.06045 0.06133 0.06176 Eigenvalues --- 0.06304 0.06355 0.06493 0.06506 0.06587 Eigenvalues --- 0.06698 0.06742 0.06838 0.06922 0.06987 Eigenvalues --- 0.07067 0.07158 0.07185 0.07230 0.07321 Eigenvalues --- 0.07381 0.07509 0.07627 0.07752 0.08069 Eigenvalues --- 0.08346 0.08602 0.08890 0.09076 0.09215 Eigenvalues --- 0.09763 0.10172 0.10440 0.10763 0.10952 Eigenvalues --- 0.11143 0.11280 0.11362 0.11546 0.11650 Eigenvalues --- 0.11916 0.12560 0.13279 0.13453 0.13770 Eigenvalues --- 0.13854 0.13976 0.14550 0.14920 0.15252 Eigenvalues --- 0.15875 0.15985 0.16017 0.16035 0.16043 Eigenvalues --- 0.16121 0.16139 0.16168 0.16294 0.16420 Eigenvalues --- 0.16572 0.16652 0.16806 0.16955 0.17048 Eigenvalues --- 0.17422 0.17566 0.17957 0.18004 0.18619 Eigenvalues --- 0.18818 0.19045 0.19561 0.19654 0.19948 Eigenvalues --- 0.20043 0.20118 0.20423 0.20856 0.21079 Eigenvalues --- 0.21638 0.22237 0.22286 0.22394 0.23504 Eigenvalues --- 0.24048 0.24559 0.25520 0.25669 0.26131 Eigenvalues --- 0.26190 0.26376 0.26731 0.26975 0.27096 Eigenvalues --- 0.27143 0.27227 0.27418 0.27761 0.27826 Eigenvalues --- 0.27982 0.28193 0.28567 0.28962 0.29017 Eigenvalues --- 0.29516 0.31194 0.32234 0.33266 0.33857 Eigenvalues --- 0.34002 0.34187 0.34221 0.34258 0.34280 Eigenvalues --- 0.34291 0.34312 0.34330 0.34360 0.34369 Eigenvalues --- 0.34406 0.34407 0.34432 0.34444 0.34494 Eigenvalues --- 0.34544 0.34572 0.34605 0.34621 0.34639 Eigenvalues --- 0.34689 0.34727 0.34783 0.34848 0.34906 Eigenvalues --- 0.35129 0.35420 0.36022 0.36882 0.37578 Eigenvalues --- 0.37929 0.38196 0.38338 0.38603 0.38869 Eigenvalues --- 0.38928 0.39307 0.40026 0.40522 0.40653 Eigenvalues --- 0.40960 0.41215 0.41275 0.41421 0.41804 Eigenvalues --- 0.41993 0.42084 0.42205 0.42826 0.42956 Eigenvalues --- 0.43076 0.45200 0.46152 0.49058 0.49957 Eigenvalues --- 0.50979 0.51073 0.51103 0.51224 0.51264 Eigenvalues --- 0.51356 0.51384 0.51431 0.51482 0.51550 Eigenvalues --- 0.51700 0.51946 0.54057 0.57149 0.59001 Eigenvalues --- 0.72261 1.67699 2.22898 4.78295 14.73004 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.950 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.04878865 RMS(Int)= 0.00043149 Iteration 2 RMS(Cart)= 0.00098618 RMS(Int)= 0.00001328 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001326 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92780 -0.00115 0.00000 -0.00140 -0.00141 2.92639 R2 2.72150 -0.00207 0.00000 -0.00164 -0.00164 2.71986 R3 2.90627 0.00051 0.00000 0.00142 0.00142 2.90769 R4 2.07699 0.00057 0.00000 0.00032 0.00032 2.07732 R5 2.71895 -0.00095 0.00000 -0.00041 -0.00042 2.71854 R6 2.89409 -0.00026 0.00000 -0.00056 -0.00056 2.89353 R7 2.05973 0.00010 0.00000 0.00053 0.00053 2.06026 R8 2.63793 -0.00126 0.00000 -0.00212 -0.00212 2.63581 R9 2.89240 -0.00019 0.00000 -0.00065 -0.00064 2.89176 R10 2.70375 0.00079 0.00000 -0.00070 -0.00070 2.70306 R11 2.07204 0.00037 0.00000 0.00051 0.00051 2.07255 R12 2.65200 0.00099 0.00000 0.00414 0.00414 2.65614 R13 2.69059 -0.00137 0.00000 -0.00114 -0.00114 2.68945 R14 2.06829 0.00042 0.00000 0.00028 0.00028 2.06857 R15 2.07566 0.00002 0.00000 -0.00011 -0.00011 2.07555 R16 2.69780 -0.00003 0.00000 0.00032 0.00032 2.69812 R17 2.94146 -0.00007 0.00000 0.00028 0.00028 2.94174 R18 2.08461 -0.00054 0.00000 0.00024 0.00024 2.08485 R19 2.87994 -0.00084 0.00000 0.00034 0.00035 2.88028 R20 2.69755 -0.00123 0.00000 -0.00017 -0.00017 2.69738 R21 2.06781 0.00031 0.00000 0.00012 0.00012 2.06793 R22 1.84079 -0.00044 0.00000 -0.00053 -0.00053 1.84026 R23 2.68483 0.00192 0.00000 -0.00538 -0.00538 2.67945 R24 2.06429 -0.00062 0.00000 -0.00005 -0.00005 2.06423 R25 2.63015 0.00237 0.00000 0.00088 0.00088 2.63104 R26 2.71119 -0.00111 0.00000 0.00063 0.00063 2.71182 R27 2.88694 0.00182 0.00000 0.00169 0.00169 2.88863 R28 2.69338 -0.00007 0.00000 -0.00139 -0.00139 2.69199 R29 2.07202 0.00005 0.00000 -0.00011 -0.00011 2.07191 R30 1.83952 -0.00005 0.00000 -0.00018 -0.00018 1.83935 R31 2.71672 0.00064 0.00000 0.00094 0.00094 2.71767 R32 2.68717 -0.00261 0.00000 0.00137 0.00136 2.68853 R33 2.90113 0.00039 0.00000 0.00091 0.00090 2.90204 R34 2.07272 -0.00011 0.00000 -0.00054 -0.00054 2.07218 R35 2.91186 0.00005 0.00000 -0.00129 -0.00129 2.91057 R36 2.88885 -0.00033 0.00000 -0.00182 -0.00182 2.88703 R37 2.07149 0.00031 0.00000 0.00047 0.00047 2.07196 R38 2.87507 0.00143 0.00000 0.00117 0.00117 2.87624 R39 2.68185 0.00031 0.00000 0.00073 0.00073 2.68258 R40 2.08290 -0.00037 0.00000 -0.00059 -0.00059 2.08230 R41 1.83589 -0.00009 0.00000 -0.00043 -0.00043 1.83546 R42 2.91142 0.00157 0.00000 0.00097 0.00097 2.91240 R43 2.90108 0.00199 0.00000 0.00123 0.00123 2.90231 R44 2.06962 0.00037 0.00000 -0.00036 -0.00036 2.06926 R45 2.72371 -0.00167 0.00000 -0.00150 -0.00151 2.72220 R46 2.88188 0.00230 0.00000 0.00153 0.00154 2.88343 R47 2.66801 -0.00005 0.00000 -0.00005 -0.00005 2.66796 R48 2.08622 0.00007 0.00000 -0.00070 -0.00070 2.08552 R49 2.69877 0.00013 0.00000 0.00087 0.00087 2.69964 R50 2.08371 -0.00041 0.00000 -0.00048 -0.00048 2.08322 R51 2.68465 0.00169 0.00000 -0.00211 -0.00211 2.68255 R52 2.07614 -0.00008 0.00000 0.00073 0.00073 2.07687 R53 2.08691 -0.00070 0.00000 0.00008 0.00008 2.08699 R54 1.83757 0.00004 0.00000 -0.00014 -0.00014 1.83742 R55 2.72161 -0.00020 0.00000 -0.00129 -0.00129 2.72032 R56 2.87692 0.00024 0.00000 0.00125 0.00125 2.87816 R57 2.07723 0.00009 0.00000 0.00013 0.00013 2.07736 R58 2.90840 0.00004 0.00000 0.00041 0.00041 2.90881 R59 2.69565 -0.00110 0.00000 -0.00052 -0.00052 2.69512 R60 2.06881 0.00026 0.00000 0.00032 0.00032 2.06913 R61 2.92649 0.00039 0.00000 0.00060 0.00061 2.92710 R62 2.86318 -0.00061 0.00000 -0.00007 -0.00007 2.86311 R63 2.07311 -0.00051 0.00000 -0.00014 -0.00014 2.07298 R64 2.89331 0.00056 0.00000 -0.00077 -0.00075 2.89256 R65 2.73398 0.00056 0.00000 0.00045 0.00045 2.73443 R66 2.06639 -0.00041 0.00000 -0.00013 -0.00013 2.06627 R67 1.83691 0.00023 0.00000 0.00013 0.00013 1.83704 R68 1.83197 -0.00027 0.00000 -0.00047 -0.00047 1.83150 R69 1.84437 -0.00031 0.00000 0.00031 0.00031 1.84468 R70 2.64833 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0.00000 0.01370 0.01370 1.02566 D110 -3.13035 -0.00010 0.00000 0.01253 0.01252 -3.11783 D111 -1.02994 -0.00039 0.00000 0.01150 0.01151 -1.01844 D112 3.00234 0.00004 0.00000 0.01739 0.01738 3.01971 D113 -1.13998 0.00029 0.00000 0.01622 0.01621 -1.12378 D114 0.96043 -0.00000 0.00000 0.01519 0.01519 0.97561 D115 -0.63966 -0.00038 0.00000 0.00007 0.00007 -0.63959 D116 -2.66773 -0.00119 0.00000 -0.00472 -0.00472 -2.67244 D117 1.46139 -0.00111 0.00000 -0.00157 -0.00157 1.45982 D118 -2.86693 0.00194 0.00000 0.00360 0.00361 -2.86333 D119 1.38819 0.00113 0.00000 -0.00119 -0.00119 1.38700 D120 -0.76588 0.00121 0.00000 0.00197 0.00197 -0.76392 D121 1.36119 0.00081 0.00000 0.00201 0.00201 1.36320 D122 -0.66687 0.00000 0.00000 -0.00279 -0.00279 -0.66966 D123 -2.82094 0.00008 0.00000 0.00037 0.00037 -2.82058 D124 1.35077 -0.00063 0.00000 -0.02081 -0.02080 1.32996 D125 -0.78420 0.00018 0.00000 -0.01347 -0.01348 -0.79768 D126 -2.83975 -0.00056 0.00000 -0.01670 -0.01670 -2.85645 D127 -2.69511 -0.00054 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-3.04040 -0.00082 0.00000 0.00344 0.00345 -3.03695 D146 1.15087 -0.00087 0.00000 0.00329 0.00330 1.15416 D147 -0.95184 -0.00086 0.00000 0.00329 0.00329 -0.94855 D148 -0.94342 0.00005 0.00000 0.00588 0.00588 -0.93753 D149 -3.03534 0.00000 0.00000 0.00573 0.00573 -3.02961 D150 1.14514 0.00002 0.00000 0.00573 0.00573 1.15087 D151 1.18248 -0.00033 0.00000 0.00552 0.00553 1.18800 D152 -0.90945 -0.00037 0.00000 0.00538 0.00538 -0.90407 D153 -3.01216 -0.00036 0.00000 0.00538 0.00537 -3.00678 D154 2.95891 -0.00087 0.00000 0.00064 0.00064 2.95954 D155 -1.12921 -0.00141 0.00000 -0.00005 -0.00005 -1.12926 D156 0.88136 -0.00110 0.00000 0.00020 0.00021 0.88157 D157 0.89044 0.00104 0.00000 0.00143 0.00143 0.89187 D158 3.08551 0.00051 0.00000 0.00074 0.00074 3.08625 D159 -1.18710 0.00082 0.00000 0.00100 0.00100 -1.18610 D160 -1.21138 0.00014 0.00000 0.00074 0.00074 -1.21064 D161 0.98369 -0.00040 0.00000 0.00005 0.00005 0.98374 D162 2.99426 -0.00008 0.00000 0.00030 0.00030 2.99457 D163 1.01382 0.00004 0.00000 0.01726 0.01722 1.03104 D164 3.11105 0.00189 0.00000 0.01979 0.01978 3.13083 D165 -1.09362 0.00047 0.00000 0.01900 0.01900 -1.07462 D166 -1.04150 0.00031 0.00000 0.00644 0.00648 -1.03503 D167 3.05874 -0.00061 0.00000 0.00443 0.00445 3.06318 D168 1.05222 0.00013 0.00000 0.00528 0.00530 1.05752 D169 3.12030 0.00013 0.00000 0.00575 0.00577 3.12607 D170 0.93735 -0.00080 0.00000 0.00374 0.00374 0.94110 D171 -1.06917 -0.00005 0.00000 0.00459 0.00459 -1.06457 D172 0.98120 0.00023 0.00000 0.00637 0.00638 0.98758 D173 -1.20175 -0.00070 0.00000 0.00436 0.00435 -1.19740 D174 3.07492 0.00005 0.00000 0.00521 0.00520 3.08012 D175 -2.87079 -0.00007 0.00000 0.01359 0.01362 -2.85717 D176 -0.76535 -0.00006 0.00000 0.01201 0.01198 -0.75336 D177 1.35265 0.00009 0.00000 0.01394 0.01395 1.36660 D178 -1.21741 -0.00078 0.00000 -0.04155 -0.04155 -1.25897 D179 3.02093 -0.00038 0.00000 -0.04353 -0.04353 2.97741 D180 0.95549 -0.00049 0.00000 -0.04449 -0.04449 0.91101 D181 -2.47010 0.00197 0.00000 -0.09259 -0.09261 -2.56270 D182 -0.36176 0.00073 0.00000 -0.10087 -0.10087 -0.46264 D183 1.71208 0.00159 0.00000 -0.09350 -0.09349 1.61859 D184 1.02531 -0.00090 0.00000 -0.00793 -0.00793 1.01738 D185 -3.09543 0.00230 0.00000 -0.00809 -0.00809 -3.10353 D186 -1.04833 0.00002 0.00000 -0.00733 -0.00733 -1.05566 D187 0.90311 0.00089 0.00000 -0.00259 -0.00260 0.90052 D188 3.02042 0.00066 0.00000 -0.00150 -0.00150 3.01892 D189 -1.22982 -0.00003 0.00000 -0.00264 -0.00264 -1.23247 D190 -1.21424 -0.00019 0.00000 -0.00474 -0.00474 -1.21898 D191 0.90306 -0.00043 0.00000 -0.00364 -0.00364 0.89942 D192 2.93600 -0.00111 0.00000 -0.00479 -0.00478 2.93122 D193 3.00589 0.00099 0.00000 -0.00418 -0.00418 3.00171 D194 -1.15999 0.00075 0.00000 -0.00309 -0.00309 -1.16308 D195 0.87295 0.00006 0.00000 -0.00423 -0.00423 0.86872 D196 -0.84198 -0.00058 0.00000 -0.00910 -0.00909 -0.85108 D197 -3.03398 0.00083 0.00000 -0.00860 -0.00859 -3.04257 D198 1.18510 0.00078 0.00000 -0.00393 -0.00393 1.18117 D199 -3.03743 -0.00163 0.00000 -0.00852 -0.00851 -3.04594 D200 1.05376 -0.00022 0.00000 -0.00801 -0.00801 1.04575 D201 -1.01034 -0.00027 0.00000 -0.00335 -0.00335 -1.01369 D202 1.23570 -0.00082 0.00000 -0.01009 -0.01008 1.22562 D203 -0.95630 0.00058 0.00000 -0.00958 -0.00958 -0.96588 D204 -3.02040 0.00053 0.00000 -0.00491 -0.00492 -3.02532 D205 -1.29378 -0.00023 0.00000 -0.01181 -0.01181 -1.30558 D206 0.90090 -0.00000 0.00000 -0.01453 -0.01453 0.88637 D207 2.94484 -0.00037 0.00000 -0.01180 -0.01180 2.93305 D208 -0.96385 -0.00053 0.00000 0.00135 0.00137 -0.96248 D209 3.11199 -0.00102 0.00000 0.00575 0.00577 3.11776 D210 1.05972 -0.00050 0.00000 0.00500 0.00501 1.06472 D211 -3.02668 0.00027 0.00000 -0.00060 -0.00060 -3.02728 D212 1.04915 -0.00022 0.00000 0.00380 0.00380 1.05295 D213 -1.00312 0.00030 0.00000 0.00305 0.00304 -1.00008 D214 1.15712 -0.00012 0.00000 0.00081 0.00081 1.15793 D215 -1.05023 -0.00062 0.00000 0.00522 0.00521 -1.04502 D216 -3.10250 -0.00009 0.00000 0.00446 0.00445 -3.09805 D217 1.32933 -0.00152 0.00000 -0.01047 -0.01044 1.31889 D218 -0.78582 -0.00059 0.00000 -0.00887 -0.00885 -0.79467 D219 -2.86599 -0.00072 0.00000 -0.00959 -0.00957 -2.87556 D220 -2.85935 -0.00062 0.00000 -0.00898 -0.00900 -2.86835 D221 1.30868 0.00031 0.00000 -0.00739 -0.00741 1.30128 D222 -0.77148 0.00018 0.00000 -0.00811 -0.00813 -0.77961 D223 -0.76178 -0.00063 0.00000 -0.01067 -0.01067 -0.77245 D224 -2.87694 0.00030 0.00000 -0.00907 -0.00907 -2.88601 D225 1.32608 0.00018 0.00000 -0.00979 -0.00979 1.31629 D226 1.01403 -0.00007 0.00000 -0.01424 -0.01427 0.99976 D227 -3.08581 -0.00059 0.00000 -0.01332 -0.01334 -3.09914 D228 -1.00640 -0.00023 0.00000 -0.01719 -0.01720 -1.02360 D229 -3.11891 0.00038 0.00000 -0.01063 -0.01064 -3.12955 D230 -0.93556 -0.00014 0.00000 -0.00971 -0.00971 -0.94527 D231 1.14385 0.00022 0.00000 -0.01357 -0.01357 1.13027 D232 -1.07090 0.00008 0.00000 -0.01478 -0.01478 -1.08569 D233 1.11245 -0.00044 0.00000 -0.01386 -0.01385 1.09859 D234 -3.09133 -0.00008 0.00000 -0.01772 -0.01771 -3.10905 D235 1.50411 0.00002 0.00000 0.03213 0.03212 1.53623 D236 -0.64544 0.00024 0.00000 0.02752 0.02753 -0.61791 D237 -2.73572 -0.00002 0.00000 0.03221 0.03221 -2.70351 D238 -0.99788 0.00099 0.00000 -0.00128 -0.00127 -0.99915 D239 1.11371 -0.00029 0.00000 -0.00456 -0.00455 1.10916 D240 -3.07908 0.00022 0.00000 -0.00270 -0.00269 -3.08177 D241 2.93900 -0.00045 0.00000 -0.02588 -0.02588 2.91313 D242 0.85219 0.00057 0.00000 -0.02572 -0.02572 0.82647 D243 -1.24704 0.00059 0.00000 -0.02558 -0.02558 -1.27262 D244 0.87355 -0.00036 0.00000 0.01063 0.01063 0.88418 D245 -1.30650 0.00052 0.00000 0.01368 0.01368 -1.29281 D246 2.90036 0.00007 0.00000 0.01233 0.01233 2.91269 D247 3.05743 0.00068 0.00000 0.01585 0.01585 3.07328 D248 0.87739 0.00156 0.00000 0.01890 0.01890 0.89629 D249 -1.19894 0.00111 0.00000 0.01755 0.01755 -1.18139 D250 -1.18311 -0.00065 0.00000 0.00776 0.00776 -1.17536 D251 2.92003 0.00022 0.00000 0.01081 0.01081 2.93084 D252 0.84370 -0.00022 0.00000 0.00946 0.00946 0.85316 D253 1.66533 -0.00202 0.00000 -0.08371 -0.08371 1.58162 D254 -0.51791 -0.00138 0.00000 -0.08338 -0.08336 -0.60128 D255 -2.54258 -0.00154 0.00000 -0.08298 -0.08300 -2.62558 D256 1.88967 -0.00108 0.00000 -0.04058 -0.04060 1.84908 D257 -0.25808 -0.00067 0.00000 -0.04090 -0.04087 -0.29895 D258 -2.34070 -0.00124 0.00000 -0.03872 -0.03873 -2.37943 D259 -2.99329 0.00044 0.00000 -0.03971 -0.03971 -3.03300 D260 -0.89055 -0.00103 0.00000 -0.04036 -0.04036 -0.93091 D261 1.21359 0.00073 0.00000 -0.03920 -0.03920 1.17439 D262 0.99919 0.00037 0.00000 -0.00247 -0.00246 0.99673 D263 -3.11493 0.00053 0.00000 -0.00466 -0.00467 -3.11960 D264 -1.03836 0.00062 0.00000 -0.00395 -0.00395 -1.04231 Item Value Threshold Converged? Maximum Force 0.007016 0.002500 NO RMS Force 0.001184 0.001667 YES Maximum Displacement 0.198811 0.010000 NO RMS Displacement 0.048569 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101696 0.795791 1.583177 2 6 0 -0.734231 -0.505902 1.513103 3 8 0 0.866167 0.777426 0.363835 4 6 0 -0.767777 2.062109 1.672670 5 8 0 -1.969944 -0.477851 2.249146 6 6 0 -0.063067 -1.751767 2.097830 7 6 0 1.898917 1.703453 0.217562 8 6 0 -2.054892 1.892414 2.482745 9 8 0 0.013599 3.109535 2.254375 10 6 0 -2.803834 0.636471 2.052836 11 8 0 1.273877 -1.924655 1.641571 12 8 0 2.888543 1.008817 -0.541837 13 6 0 1.457416 3.003807 -0.515571 14 8 0 -2.845102 3.076523 2.378319 15 8 0 -3.190397 0.834735 0.703128 16 6 0 1.613600 -3.200031 1.198336 17 6 0 4.125037 1.710162 -0.738113 18 6 0 2.614153 3.574104 -1.336141 19 8 0 0.336580 2.741551 -1.354774 20 6 0 -4.007059 -0.184969 0.101897 21 8 0 1.304793 -3.411671 -0.174232 22 6 0 3.121011 -3.398561 1.414326 23 6 0 3.949273 3.239434 -0.686479 24 6 0 5.210291 1.182505 0.198811 25 8 0 2.419158 4.974066 -1.467432 26 6 0 -3.713235 -0.168533 -1.410921 27 6 0 -5.491880 0.095775 0.376263 28 6 0 1.968499 -2.518555 -1.089084 29 6 0 3.868224 -2.410852 0.523089 30 8 0 3.444414 -3.223488 2.777412 31 8 0 4.949970 3.912539 -1.452247 32 8 0 5.664491 -0.059040 -0.318265 33 8 0 -4.603503 -1.072852 -2.090543 34 6 0 -2.293422 -0.591511 -1.764376 35 6 0 -6.401792 -0.820633 -0.461364 36 8 0 -5.796936 0.012805 1.766981 37 6 0 3.504997 -2.650813 -0.944376 38 6 0 1.531895 -2.903488 -2.487910 39 8 0 5.290478 -2.494338 0.776135 40 6 0 -5.973837 -0.822952 -1.931941 41 8 0 -2.001495 -1.831119 -1.139292 42 8 0 -7.769015 -0.479473 -0.309689 43 8 0 4.195168 -1.813168 -1.846769 44 8 0 0.190240 -2.436676 -2.723860 45 8 0 -6.385597 0.423531 -2.471355 46 1 0 0.785023 0.786958 2.444210 47 1 0 -0.954368 -0.694484 0.462100 48 1 0 -1.049696 2.323024 0.645396 49 1 0 -0.677386 -2.612935 1.816333 50 1 0 -0.052068 -1.670084 3.193067 51 1 0 2.304364 1.982326 1.204989 52 1 0 -1.807879 1.790370 3.543910 53 1 0 -0.608739 3.849363 2.371358 54 1 0 -3.683841 0.454005 2.673731 55 1 0 1.191092 3.735290 0.256512 56 1 0 -3.302226 3.011661 1.521450 57 1 0 1.046799 -3.974901 1.728178 58 1 0 4.434464 1.469133 -1.761994 59 1 0 2.595443 3.086186 -2.323959 60 1 0 0.108914 3.594226 -1.760360 61 1 0 -3.718131 -1.163074 0.500473 62 1 0 3.359744 -4.424876 1.086249 63 1 0 3.959453 3.614902 0.349954 64 1 0 4.798104 1.078500 1.212298 65 1 0 6.050547 1.896902 0.256079 66 1 0 3.230312 5.317423 -1.879194 67 1 0 -3.872216 0.854395 -1.780765 68 1 0 -5.700867 1.134628 0.100583 69 1 0 1.677375 -1.479562 -0.891376 70 1 0 3.582815 -1.394353 0.807416 71 1 0 4.408273 -3.099593 2.802827 72 1 0 5.798645 3.849141 -0.988510 73 1 0 5.922668 -0.672171 0.396095 74 1 0 -2.219716 -0.670068 -2.858278 75 1 0 -1.603052 0.201843 -1.441528 76 1 0 -6.284355 -1.855325 -0.106301 77 1 0 -5.810546 -0.926654 2.014641 78 1 0 3.773243 -3.694027 -1.192911 79 1 0 1.580690 -3.995788 -2.595082 80 1 0 2.215527 -2.435467 -3.204746 81 1 0 5.651693 -3.184728 0.193926 82 1 0 -6.470404 -1.644640 -2.465043 83 1 0 -1.179120 -2.178860 -1.545801 84 1 0 -7.986775 0.168055 -0.996764 85 1 0 4.574852 -1.052801 -1.359357 86 1 0 -0.095495 -2.781381 -3.582733 87 1 0 -6.136994 0.425109 -3.410143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1006958 0.0476160 0.0411157 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6959.4486516865 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33475748 A.U. after 11 cycles Convg = 0.4431D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.040370201 RMS 0.003698764 Step number 114 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.50D-01 RLast= 3.50D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00044 0.00134 0.00169 0.00192 0.00271 Eigenvalues --- 0.00321 0.00400 0.00427 0.00447 0.00452 Eigenvalues --- 0.00535 0.00610 0.00635 0.00658 0.00742 Eigenvalues --- 0.00776 0.00882 0.00944 0.01003 0.01015 Eigenvalues --- 0.01082 0.01175 0.01186 0.01276 0.01294 Eigenvalues --- 0.01372 0.01433 0.01497 0.01544 0.01694 Eigenvalues --- 0.02196 0.02432 0.02524 0.02638 0.02842 Eigenvalues --- 0.03025 0.03058 0.03077 0.03245 0.03403 Eigenvalues --- 0.03429 0.03842 0.04211 0.04316 0.04365 Eigenvalues --- 0.04464 0.04520 0.04536 0.04603 0.04646 Eigenvalues --- 0.04662 0.04768 0.04825 0.04865 0.04899 Eigenvalues --- 0.04948 0.05013 0.05081 0.05104 0.05180 Eigenvalues --- 0.05251 0.05284 0.05315 0.05456 0.05517 Eigenvalues --- 0.05608 0.05643 0.05753 0.05806 0.05884 Eigenvalues --- 0.05961 0.05989 0.06046 0.06124 0.06189 Eigenvalues --- 0.06306 0.06353 0.06502 0.06506 0.06633 Eigenvalues --- 0.06698 0.06741 0.06840 0.06926 0.06985 Eigenvalues --- 0.07068 0.07166 0.07199 0.07234 0.07324 Eigenvalues --- 0.07397 0.07536 0.07624 0.07755 0.08096 Eigenvalues --- 0.08371 0.08668 0.08895 0.09080 0.09212 Eigenvalues --- 0.09780 0.10184 0.10435 0.10760 0.10953 Eigenvalues --- 0.11136 0.11242 0.11325 0.11525 0.11636 Eigenvalues --- 0.11910 0.12573 0.13274 0.13452 0.13763 Eigenvalues --- 0.13845 0.13950 0.14524 0.14896 0.15241 Eigenvalues --- 0.15869 0.15986 0.16016 0.16036 0.16047 Eigenvalues --- 0.16121 0.16138 0.16175 0.16295 0.16404 Eigenvalues --- 0.16589 0.16639 0.16864 0.16949 0.17053 Eigenvalues --- 0.17446 0.17573 0.17965 0.18006 0.18659 Eigenvalues --- 0.18823 0.19049 0.19560 0.19657 0.19931 Eigenvalues --- 0.20057 0.20122 0.20453 0.20837 0.21102 Eigenvalues --- 0.21674 0.22253 0.22314 0.22400 0.23491 Eigenvalues --- 0.24054 0.24560 0.25520 0.25670 0.26134 Eigenvalues --- 0.26188 0.26398 0.26740 0.26982 0.27097 Eigenvalues --- 0.27144 0.27247 0.27402 0.27786 0.27826 Eigenvalues --- 0.28054 0.28189 0.28572 0.28997 0.29031 Eigenvalues --- 0.29516 0.31286 0.32338 0.33480 0.33887 Eigenvalues --- 0.34037 0.34188 0.34223 0.34258 0.34282 Eigenvalues --- 0.34292 0.34314 0.34330 0.34369 0.34377 Eigenvalues --- 0.34407 0.34411 0.34434 0.34444 0.34496 Eigenvalues --- 0.34544 0.34570 0.34605 0.34620 0.34634 Eigenvalues --- 0.34701 0.34727 0.34783 0.34849 0.34908 Eigenvalues --- 0.35147 0.35412 0.36297 0.36894 0.37574 Eigenvalues --- 0.37922 0.38201 0.38431 0.38756 0.38882 Eigenvalues --- 0.38957 0.39299 0.40011 0.40535 0.40741 Eigenvalues --- 0.40963 0.41216 0.41276 0.41418 0.41806 Eigenvalues --- 0.41993 0.42080 0.42212 0.42861 0.42976 Eigenvalues --- 0.43125 0.45202 0.46174 0.49061 0.49896 Eigenvalues --- 0.51004 0.51074 0.51135 0.51227 0.51270 Eigenvalues --- 0.51368 0.51387 0.51431 0.51482 0.51570 Eigenvalues --- 0.51748 0.51973 0.53959 0.58233 0.60034 Eigenvalues --- 0.72132 1.67070 2.22863 4.77254 17.50306 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.40858 0.39450 0.19692 Cosine: 0.950 > 0.840 Length: 1.030 GDIIS step was calculated using 3 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.04033618 RMS(Int)= 0.00016145 Iteration 2 RMS(Cart)= 0.00057940 RMS(Int)= 0.00001099 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92639 0.00698 0.00093 0.00017 0.00109 2.92747 R2 2.71986 -0.00021 0.00013 0.00034 0.00047 2.72033 R3 2.90769 0.00154 -0.00151 0.00098 -0.00053 2.90717 R4 2.07732 0.00062 0.00005 -0.00008 -0.00002 2.07729 R5 2.71854 0.00219 0.00058 0.00063 0.00121 2.71974 R6 2.89353 0.00542 0.00061 0.00076 0.00137 2.89491 R7 2.06026 0.00007 -0.00003 -0.00021 -0.00024 2.06002 R8 2.63581 0.00246 0.00108 -0.00131 -0.00023 2.63558 R9 2.89176 -0.00132 0.00033 -0.00088 -0.00054 2.89123 R10 2.70306 0.00065 0.00065 0.00038 0.00102 2.70408 R11 2.07255 0.00027 -0.00040 0.00008 -0.00033 2.07222 R12 2.65614 0.00078 -0.00294 0.00055 -0.00238 2.65376 R13 2.68945 0.00115 -0.00016 0.00107 0.00091 2.69036 R14 2.06857 0.00042 0.00014 -0.00011 0.00003 2.06860 R15 2.07555 0.00006 -0.00003 -0.00006 -0.00009 2.07546 R16 2.69812 0.00183 -0.00016 -0.00008 -0.00024 2.69787 R17 2.94174 0.00055 0.00025 0.00045 0.00071 2.94245 R18 2.08485 -0.00048 -0.00021 -0.00014 -0.00035 2.08450 R19 2.88028 -0.00481 -0.00018 0.00051 0.00034 2.88062 R20 2.69738 -0.00103 -0.00013 -0.00014 -0.00027 2.69711 R21 2.06793 0.00027 -0.00001 0.00009 0.00008 2.06801 R22 1.84026 -0.00025 0.00018 -0.00011 0.00007 1.84033 R23 2.67945 0.00231 0.00424 -0.00139 0.00285 2.68230 R24 2.06423 -0.00057 -0.00008 0.00017 0.00009 2.06432 R25 2.63104 0.00759 0.00034 0.00214 0.00247 2.63351 R26 2.71182 0.00318 -0.00106 -0.00049 -0.00156 2.71026 R27 2.88863 -0.00075 -0.00124 0.00063 -0.00060 2.88804 R28 2.69199 0.00010 0.00061 -0.00020 0.00041 2.69240 R29 2.07191 0.00007 0.00009 0.00019 0.00028 2.07219 R30 1.83935 0.00005 0.00016 0.00001 0.00017 1.83952 R31 2.71767 0.00056 -0.00076 -0.00020 -0.00096 2.71670 R32 2.68853 -0.00107 -0.00143 0.00081 -0.00061 2.68791 R33 2.90204 -0.00003 -0.00035 -0.00041 -0.00076 2.90128 R34 2.07218 -0.00014 0.00033 -0.00010 0.00023 2.07240 R35 2.91057 -0.00127 0.00086 0.00000 0.00085 2.91142 R36 2.88703 -0.00274 0.00092 -0.00138 -0.00046 2.88657 R37 2.07196 0.00019 -0.00038 0.00012 -0.00027 2.07170 R38 2.87624 -0.00044 -0.00055 0.00034 -0.00022 2.87603 R39 2.68258 0.00011 -0.00045 0.00029 -0.00016 2.68242 R40 2.08230 -0.00020 0.00031 -0.00027 0.00004 2.08234 R41 1.83546 -0.00001 0.00032 -0.00011 0.00022 1.83567 R42 2.91240 -0.00015 -0.00065 0.00060 -0.00005 2.91235 R43 2.90231 0.00171 -0.00076 0.00090 0.00014 2.90245 R44 2.06926 0.00044 0.00034 -0.00015 0.00019 2.06944 R45 2.72220 0.00119 0.00126 0.00002 0.00130 2.72350 R46 2.88343 -0.00387 -0.00078 0.00014 -0.00066 2.88277 R47 2.66796 0.00025 0.00007 0.00006 0.00013 2.66809 R48 2.08552 0.00016 0.00055 0.00006 0.00061 2.08613 R49 2.69964 -0.00013 -0.00013 0.00008 -0.00005 2.69959 R50 2.08322 -0.00035 0.00016 -0.00017 -0.00001 2.08322 R51 2.68255 -0.00079 0.00193 -0.00137 0.00056 2.68311 R52 2.07687 0.00002 -0.00050 0.00043 -0.00008 2.07679 R53 2.08699 -0.00056 -0.00022 0.00021 -0.00001 2.08698 R54 1.83742 0.00005 0.00014 -0.00001 0.00013 1.83755 R55 2.72032 0.00000 0.00083 -0.00007 0.00076 2.72108 R56 2.87816 -0.00203 -0.00089 0.00033 -0.00056 2.87761 R57 2.07736 0.00008 -0.00003 0.00003 0.00000 2.07736 R58 2.90881 0.00009 -0.00024 0.00030 0.00006 2.90887 R59 2.69512 -0.00100 0.00018 -0.00077 -0.00059 2.69453 R60 2.06913 0.00024 -0.00009 0.00010 0.00001 2.06915 R61 2.92710 0.00135 -0.00057 -0.00004 -0.00060 2.92650 R62 2.86311 0.00001 0.00002 0.00040 0.00043 2.86354 R63 2.07298 -0.00061 -0.00024 -0.00017 -0.00041 2.07256 R64 2.89256 0.00053 0.00022 -0.00031 -0.00009 2.89246 R65 2.73443 0.00041 -0.00169 -0.00093 -0.00262 2.73182 R66 2.06627 -0.00062 -0.00001 -0.00003 -0.00004 2.06623 R67 1.83704 0.00016 0.00002 0.00013 0.00015 1.83719 R68 1.83150 -0.00017 0.00013 -0.00012 0.00000 1.83150 R69 1.84468 -0.00199 -0.00133 -0.00035 -0.00168 1.84300 R70 2.64927 -0.00146 -0.00084 0.00004 -0.00081 2.64846 R71 2.68087 -0.00208 0.00051 -0.00073 -0.00022 2.68065 R72 2.07717 0.00045 0.00031 0.00032 0.00063 2.07781 R73 2.07892 -0.00023 -0.00022 -0.00011 -0.00033 2.07859 R74 2.89427 0.00065 0.00003 0.00005 0.00008 2.89435 R75 2.67828 -0.00319 0.00088 -0.00071 0.00017 2.67845 R76 2.07909 -0.00063 0.00079 -0.00053 0.00026 2.07934 R77 1.83615 -0.00013 0.00007 -0.00001 0.00006 1.83622 R78 2.66732 -0.00230 0.00053 -0.00017 0.00037 2.66769 R79 2.08900 0.00014 -0.00011 -0.00016 -0.00027 2.08873 R80 2.72122 -0.00346 -0.00026 -0.00094 -0.00120 2.72002 R81 2.07611 0.00033 -0.00015 0.00017 0.00002 2.07613 R82 2.07031 0.00023 0.00011 0.00012 0.00022 2.07053 R83 1.83807 -0.00072 0.00041 -0.00030 0.00011 1.83818 R84 2.68197 0.00153 0.00038 0.00047 0.00084 2.68282 R85 2.07522 -0.00034 0.00028 -0.00030 -0.00002 2.07519 R86 1.85393 -0.00145 -0.00029 0.00017 -0.00012 1.85381 R87 1.83097 0.00269 -0.00042 0.00080 0.00037 1.83135 R88 1.85144 0.00004 0.00037 -0.00075 -0.00037 1.85106 R89 1.83033 0.00010 0.00020 -0.00012 0.00008 1.83041 R90 1.83520 -0.00041 -0.00002 -0.00005 -0.00007 1.83513 A1 1.81074 0.01114 -0.00021 -0.00018 -0.00038 1.81036 A2 1.97076 -0.00196 -0.00014 0.00116 0.00100 1.97176 A3 1.94361 0.00137 -0.00159 0.00065 -0.00094 1.94268 A4 1.93897 -0.01069 0.00083 -0.00111 -0.00027 1.93870 A5 1.91061 0.00246 -0.00006 0.00015 0.00009 1.91069 A6 1.88843 -0.00198 0.00109 -0.00067 0.00043 1.88886 A7 2.00880 -0.00254 0.00207 0.00064 0.00270 2.01151 A8 2.01534 0.01705 -0.00196 0.00181 -0.00015 2.01520 A9 1.87341 -0.00385 -0.00002 -0.00146 -0.00149 1.87192 A10 1.76909 -0.01397 -0.00224 0.00003 -0.00219 1.76690 A11 1.89986 0.00234 -0.00222 -0.00064 -0.00285 1.89701 A12 1.89220 0.00069 0.00446 -0.00044 0.00401 1.89621 A13 2.06422 -0.01553 -0.00053 0.00083 0.00029 2.06452 A14 1.99854 0.00135 0.00066 -0.00035 0.00031 1.99885 A15 1.89401 -0.00132 -0.00017 -0.00001 -0.00018 1.89383 A16 1.86143 0.00066 0.00118 -0.00019 0.00099 1.86242 A17 1.90222 -0.00218 -0.00089 0.00188 0.00100 1.90322 A18 1.88180 0.00149 -0.00085 -0.00106 -0.00190 1.87990 A19 1.92530 0.00008 0.00009 -0.00034 -0.00025 1.92505 A20 2.04161 0.00386 0.00296 0.00098 0.00392 2.04553 A21 1.96945 0.04037 0.00693 -0.00064 0.00629 1.97574 A22 1.87121 -0.00834 0.00223 0.00039 0.00263 1.87385 A23 1.90147 -0.01189 -0.00483 -0.00079 -0.00562 1.89584 A24 1.92750 -0.01265 0.00077 0.00112 0.00191 1.92941 A25 1.89580 -0.01156 -0.00305 -0.00033 -0.00339 1.89241 A26 1.89712 0.00323 -0.00245 0.00027 -0.00218 1.89494 A27 1.81933 0.00986 -0.00069 0.00003 -0.00067 1.81865 A28 1.97575 -0.00917 -0.00156 0.00086 -0.00072 1.97503 A29 1.92417 0.00129 -0.00012 0.00095 0.00084 1.92501 A30 1.93103 -0.00240 0.00111 -0.00126 -0.00010 1.93093 A31 1.92228 0.00081 0.00036 -0.00008 0.00027 1.92255 A32 1.89082 -0.00004 0.00087 -0.00050 0.00037 1.89119 A33 1.93410 0.00149 -0.00068 -0.00266 -0.00334 1.93076 A34 1.91232 0.00066 -0.00081 0.00129 0.00047 1.91279 A35 1.91115 -0.00179 0.00021 0.00121 0.00143 1.91258 A36 1.97241 -0.00161 0.00007 -0.00028 -0.00021 1.97220 A37 1.88346 0.00046 0.00065 0.00048 0.00113 1.88459 A38 1.84758 0.00068 0.00066 0.00015 0.00081 1.84839 A39 1.82974 0.00058 -0.00218 0.00178 -0.00040 1.82934 A40 1.89901 -0.00047 0.00229 -0.00046 0.00184 1.90085 A41 1.98837 0.00430 -0.00093 0.00086 -0.00007 1.98831 A42 1.84018 0.00039 0.00120 -0.00057 0.00063 1.84081 A43 1.86214 -0.00339 -0.00172 -0.00078 -0.00251 1.85963 A44 1.95323 0.00045 0.00195 -0.00035 0.00161 1.95484 A45 1.92281 -0.00112 -0.00263 0.00130 -0.00133 1.92148 A46 2.02924 -0.03041 -0.00039 -0.00681 -0.00720 2.02205 A47 2.01773 -0.00102 0.00334 -0.00197 0.00140 2.01912 A48 1.92820 0.00222 0.00046 -0.00034 0.00019 1.92839 A49 1.92496 -0.00177 -0.00025 0.00057 0.00030 1.92526 A50 1.86978 -0.00008 -0.00005 0.00032 0.00024 1.87002 A51 1.92607 0.00117 -0.00155 0.00027 -0.00131 1.92476 A52 1.88907 -0.00189 0.00192 -0.00101 0.00090 1.88997 A53 1.92468 0.00032 -0.00044 0.00015 -0.00028 1.92441 A54 1.84328 -0.00046 0.00034 0.00054 0.00089 1.84416 A55 2.04163 0.00312 -0.00165 0.00132 -0.00033 2.04130 A56 1.97190 0.00289 0.00562 -0.00202 0.00356 1.97546 A57 1.88931 0.00771 -0.00284 0.00443 0.00160 1.89091 A58 1.94696 -0.00632 -0.00258 -0.00176 -0.00433 1.94264 A59 1.90659 -0.00327 0.00331 -0.00031 0.00305 1.90963 A60 1.82229 0.00229 -0.00233 0.00058 -0.00176 1.82053 A61 1.92630 -0.00384 -0.00107 -0.00115 -0.00224 1.92407 A62 1.96313 0.00098 -0.00068 0.00038 -0.00029 1.96284 A63 1.93842 -0.00210 0.00343 -0.00255 0.00086 1.93929 A64 1.83740 0.00105 -0.00069 0.00026 -0.00043 1.83697 A65 1.98606 0.00219 -0.00203 0.00085 -0.00118 1.98488 A66 1.85645 -0.00181 -0.00053 0.00081 0.00028 1.85672 A67 1.87160 -0.00046 0.00045 0.00040 0.00085 1.87246 A68 1.93118 -0.00077 -0.00047 0.00003 -0.00040 1.93078 A69 1.88982 -0.00008 -0.00063 -0.00045 -0.00111 1.88871 A70 1.87883 0.00047 -0.00003 0.00039 0.00037 1.87920 A71 1.95715 0.00000 0.00097 -0.00074 0.00023 1.95738 A72 1.87567 0.00056 -0.00006 0.00090 0.00082 1.87650 A73 1.92990 -0.00017 0.00018 -0.00007 0.00011 1.93002 A74 1.84295 -0.00012 -0.00039 0.00024 -0.00015 1.84280 A75 1.86978 -0.00107 0.00054 0.00003 0.00056 1.87034 A76 1.92272 0.00117 -0.00044 -0.00091 -0.00135 1.92137 A77 1.90852 0.00012 0.00051 0.00005 0.00056 1.90909 A78 1.93663 -0.00110 -0.00143 0.00064 -0.00078 1.93584 A79 1.89285 0.00114 0.00026 -0.00037 -0.00011 1.89275 A80 1.93195 -0.00027 0.00058 0.00055 0.00113 1.93308 A81 2.00475 0.00084 0.00803 -0.00136 0.00676 2.01151 A82 1.89110 0.00451 0.00050 0.00285 0.00339 1.89449 A83 1.92262 -0.00243 -0.00101 0.00114 0.00010 1.92272 A84 1.86581 -0.00064 0.00074 -0.00167 -0.00094 1.86487 A85 1.95140 0.00013 0.00045 -0.00072 -0.00029 1.95112 A86 1.89907 -0.00228 -0.00144 -0.00074 -0.00219 1.89688 A87 1.93134 0.00075 0.00077 -0.00084 -0.00007 1.93127 A88 1.87981 -0.00084 -0.00041 0.00033 -0.00007 1.87973 A89 1.94972 -0.00012 0.00124 -0.00043 0.00080 1.95051 A90 1.94834 0.00059 0.00039 -0.00031 0.00009 1.94844 A91 1.85673 0.00014 -0.00209 0.00175 -0.00033 1.85640 A92 1.91188 0.00033 0.00044 -0.00121 -0.00077 1.91111 A93 1.91454 -0.00012 0.00028 -0.00006 0.00022 1.91476 A94 1.88176 -0.00750 0.00507 -0.00475 0.00032 1.88208 A95 1.90901 0.00094 0.00157 0.00015 0.00173 1.91074 A96 1.92714 0.00251 -0.00198 0.00017 -0.00181 1.92533 A97 1.95318 0.00347 0.00008 -0.00038 -0.00029 1.95290 A98 1.91900 0.00113 -0.00408 0.00383 -0.00025 1.91875 A99 1.87417 -0.00038 -0.00078 0.00104 0.00026 1.87444 A100 1.84713 0.00020 -0.00035 -0.00022 -0.00057 1.84655 A101 1.91646 0.00064 -0.00122 0.00056 -0.00065 1.91581 A102 1.98511 0.00074 0.00101 0.00052 0.00152 1.98663 A103 1.88873 -0.00016 0.00081 0.00015 0.00097 1.88969 A104 1.86763 -0.00113 0.00053 -0.00054 -0.00001 1.86762 A105 1.91377 -0.00002 0.00004 -0.00062 -0.00058 1.91318 A106 1.89143 -0.00009 -0.00121 -0.00013 -0.00133 1.89009 A107 1.94492 0.00013 0.00106 -0.00110 -0.00003 1.94489 A108 1.95019 0.00142 0.00015 0.00061 0.00075 1.95094 A109 1.88913 -0.00045 0.00030 -0.00120 -0.00090 1.88822 A110 1.94933 -0.00122 -0.00063 0.00096 0.00033 1.94965 A111 1.89127 0.00031 -0.00097 0.00133 0.00036 1.89163 A112 1.83370 -0.00022 0.00001 -0.00060 -0.00058 1.83311 A113 1.92278 -0.00112 0.00098 -0.00091 0.00013 1.92291 A114 1.87136 0.00055 -0.00098 0.00094 -0.00007 1.87129 A115 1.92889 0.00069 -0.00081 0.00077 -0.00005 1.92883 A116 1.92881 -0.00182 -0.00119 -0.00051 -0.00173 1.92708 A117 1.90423 0.00120 0.00081 -0.00121 -0.00040 1.90383 A118 1.90769 0.00049 0.00114 0.00098 0.00214 1.90983 A119 1.92015 -0.00232 -0.00256 0.00199 -0.00054 1.91961 A120 1.91967 -0.00177 0.00062 -0.00081 -0.00021 1.91946 A121 1.89871 0.00092 -0.00048 -0.00008 -0.00056 1.89815 A122 1.97344 0.00269 0.00088 -0.00060 0.00027 1.97371 A123 1.91038 0.00092 0.00106 -0.00126 -0.00020 1.91018 A124 1.83871 -0.00034 0.00059 0.00068 0.00128 1.83999 A125 1.84228 -0.00053 -0.00041 -0.00050 -0.00091 1.84138 A126 1.90295 0.00016 0.00019 -0.00023 -0.00004 1.90291 A127 1.94701 0.00527 0.00206 -0.00319 -0.00113 1.94588 A128 2.02541 0.00018 -0.00002 -0.00095 -0.00096 2.02445 A129 1.90947 -0.00140 0.00034 0.00009 0.00043 1.90990 A130 1.88947 -0.00081 -0.00048 -0.00143 -0.00191 1.88757 A131 1.89296 0.00066 0.00019 0.00042 0.00061 1.89357 A132 1.94148 0.00084 -0.00068 0.00082 0.00014 1.94162 A133 1.95163 0.00069 0.00012 0.00036 0.00048 1.95212 A134 1.87708 -0.00001 0.00051 -0.00034 0.00017 1.87725 A135 1.93716 -0.00047 0.00149 -0.00153 -0.00003 1.93713 A136 1.94841 0.00197 -0.00366 0.00372 0.00006 1.94847 A137 1.89778 -0.00024 -0.00090 -0.00021 -0.00111 1.89666 A138 1.95268 -0.00176 0.00142 -0.00186 -0.00044 1.95224 A139 1.85315 0.00122 -0.00259 0.00238 -0.00021 1.85295 A140 1.87006 -0.00074 0.00434 -0.00258 0.00176 1.87182 A141 1.88367 -0.00046 -0.00024 0.00024 -0.00000 1.88367 A142 1.88764 0.00032 -0.00112 0.00063 -0.00045 1.88719 A143 1.95480 0.00115 -0.00185 0.00274 0.00086 1.95566 A144 1.87578 -0.00143 0.00017 0.00011 0.00029 1.87607 A145 1.98652 0.00005 0.00275 -0.00349 -0.00076 1.98576 A146 1.88168 0.00039 -0.00067 0.00101 0.00033 1.88201 A147 1.87303 -0.00062 0.00065 -0.00088 -0.00021 1.87281 A148 1.91496 -0.00084 0.00124 0.00087 0.00212 1.91707 A149 1.90696 -0.00037 -0.00077 -0.00057 -0.00134 1.90562 A150 1.89204 -0.00016 -0.00004 -0.00048 -0.00051 1.89152 A151 1.92592 0.00028 0.00057 -0.00024 0.00033 1.92624 A152 1.91313 0.00105 -0.00057 0.00055 -0.00002 1.91311 A153 1.91049 0.00003 -0.00044 -0.00015 -0.00059 1.90990 A154 1.87684 0.00164 0.00048 -0.00010 0.00038 1.87722 A155 1.96277 0.00063 0.00010 0.00031 0.00041 1.96319 A156 1.97920 -0.00026 0.00068 -0.00073 -0.00006 1.97914 A157 1.82729 -0.00024 -0.00033 0.00080 0.00047 1.82777 A158 1.85723 -0.00114 0.00051 -0.00147 -0.00096 1.85627 A159 1.91867 0.00033 -0.00022 0.00061 0.00038 1.91905 A160 1.91927 0.00077 -0.00080 0.00060 -0.00021 1.91907 A161 1.87511 -0.00096 -0.00252 0.00194 -0.00058 1.87454 A162 1.87737 -0.00559 0.00225 -0.00248 -0.00024 1.87713 A163 1.90923 -0.00175 0.00183 -0.00253 -0.00069 1.90853 A164 1.88051 0.00145 -0.00089 0.00147 0.00058 1.88109 A165 1.86980 0.00124 -0.00020 0.00055 0.00035 1.87015 D1 -2.68399 0.00889 0.00597 0.00854 0.01451 -2.66948 D2 1.54584 0.01651 0.00888 0.00658 0.01546 1.56131 D3 -0.56628 0.00739 0.00445 0.00705 0.01151 -0.55478 D4 -0.58299 0.00198 0.00677 0.00770 0.01447 -0.56852 D5 -2.63634 0.00960 0.00968 0.00574 0.01543 -2.62091 D6 1.53472 0.00048 0.00526 0.00622 0.01147 1.54619 D7 1.54574 -0.00101 0.00692 0.00815 0.01507 1.56080 D8 -0.50762 0.00661 0.00983 0.00620 0.01603 -0.49159 D9 -2.61974 -0.00251 0.00541 0.00667 0.01207 -2.60767 D10 -2.95378 -0.01076 -0.00834 -0.01109 -0.01944 -2.97322 D11 1.20702 -0.00954 -0.00849 -0.01179 -0.02027 1.18675 D12 -0.87751 -0.00200 -0.01033 -0.01036 -0.02069 -0.89820 D13 0.61441 0.00130 -0.00028 -0.00089 -0.00118 0.61323 D14 2.74362 -0.00158 -0.00110 0.00129 0.00019 2.74381 D15 -1.46549 -0.00182 -0.00043 0.00077 0.00034 -1.46516 D16 2.64039 0.00703 -0.00008 -0.00111 -0.00120 2.63919 D17 -1.51358 0.00414 -0.00090 0.00107 0.00017 -1.51341 D18 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-1.04502 -0.00100 0.00030 -0.00007 0.00024 -1.04478 D216 -3.09805 -0.00001 0.00044 -0.00062 -0.00016 -3.09822 D217 1.31889 0.00062 -0.00008 0.00262 0.00252 1.32141 D218 -0.79467 0.00102 -0.00106 0.00273 0.00165 -0.79302 D219 -2.87556 0.00129 -0.00007 0.00352 0.00343 -2.87213 D220 -2.86835 -0.00146 -0.00017 0.00180 0.00165 -2.86670 D221 1.30128 -0.00105 -0.00115 0.00191 0.00077 1.30205 D222 -0.77961 -0.00078 -0.00016 0.00269 0.00256 -0.77705 D223 -0.77245 -0.00080 0.00082 0.00061 0.00143 -0.77102 D224 -2.88601 -0.00039 -0.00017 0.00072 0.00055 -2.88546 D225 1.31629 -0.00012 0.00083 0.00151 0.00234 1.31863 D226 0.99976 -0.00084 0.00980 -0.00497 0.00486 1.00462 D227 -3.09914 0.00094 0.00848 -0.00340 0.00509 -3.09405 D228 -1.02360 0.00047 0.01052 -0.00595 0.00458 -1.01902 D229 -3.12955 -0.00295 0.00932 -0.00496 0.00437 -3.12518 D230 -0.94527 -0.00117 0.00800 -0.00340 0.00460 -0.94067 D231 1.13027 -0.00165 0.01004 -0.00594 0.00410 1.13437 D232 -1.08569 -0.00111 0.01130 -0.00531 0.00600 -1.07969 D233 1.09859 0.00067 0.00998 -0.00375 0.00623 1.10483 D234 -3.10905 0.00019 0.01202 -0.00629 0.00573 -3.10332 D235 1.53623 -0.00077 -0.02885 0.00333 -0.02552 1.51070 D236 -0.61791 0.00165 -0.02662 0.00177 -0.02485 -0.64276 D237 -2.70351 -0.00075 -0.02878 0.00321 -0.02558 -2.72909 D238 -0.99915 0.00075 0.00130 -0.00200 -0.00070 -0.99985 D239 1.10916 -0.00047 0.00254 -0.00424 -0.00170 1.10746 D240 -3.08177 0.00017 0.00172 -0.00339 -0.00168 -3.08345 D241 2.91313 -0.00030 0.02726 -0.00211 0.02514 2.93827 D242 0.82647 0.00109 0.02806 -0.00091 0.02715 0.85361 D243 -1.27262 0.00004 0.02780 -0.00130 0.02650 -1.24612 D244 0.88418 -0.00027 -0.00540 0.00477 -0.00063 0.88355 D245 -1.29281 0.00046 -0.00667 0.00653 -0.00014 -1.29296 D246 2.91269 0.00002 -0.00588 0.00634 0.00045 2.91314 D247 3.07328 0.00063 -0.00800 0.00709 -0.00091 3.07237 D248 0.89629 0.00136 -0.00927 0.00885 -0.00043 0.89587 D249 -1.18139 0.00092 -0.00848 0.00865 0.00017 -1.18122 D250 -1.17536 -0.00046 -0.00359 0.00443 0.00084 -1.17451 D251 2.93084 0.00027 -0.00486 0.00619 0.00133 2.93217 D252 0.85316 -0.00016 -0.00407 0.00600 0.00192 0.85508 D253 1.58162 -0.00165 0.04366 -0.03890 0.00476 1.58638 D254 -0.60128 -0.00119 0.04342 -0.03831 0.00510 -0.59618 D255 -2.62558 -0.00127 0.04316 -0.03863 0.00453 -2.62104 D256 1.84908 0.00113 0.02627 -0.03312 -0.00684 1.84224 D257 -0.29895 -0.00025 0.02712 -0.03343 -0.00633 -0.30528 D258 -2.37943 -0.00035 0.02584 -0.03198 -0.00613 -2.38556 D259 -3.03300 0.00039 0.02989 -0.01868 0.01121 -3.02179 D260 -0.93091 -0.00042 0.03009 -0.01898 0.01111 -0.91979 D261 1.17439 0.00046 0.02954 -0.01896 0.01057 1.18497 D262 0.99673 0.00062 0.00629 0.00037 0.00666 1.00339 D263 -3.11960 0.00042 0.00722 -0.00078 0.00645 -3.11315 D264 -1.04231 0.00057 0.00682 -0.00058 0.00624 -1.03607 Item Value Threshold Converged? Maximum Force 0.040370 0.002500 NO RMS Force 0.003699 0.001667 NO Maximum Displacement 0.148210 0.010000 NO RMS Displacement 0.040168 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103606 0.735045 1.602851 2 6 0 -0.719289 -0.573598 1.502001 3 8 0 0.858473 0.759171 0.377348 4 6 0 -0.777103 1.989470 1.735003 5 8 0 -1.959685 -0.576653 2.231919 6 6 0 -0.038326 -1.824853 2.065406 7 6 0 1.864626 1.715111 0.239540 8 6 0 -2.056742 1.784254 2.548161 9 8 0 -0.000667 3.027896 2.340311 10 6 0 -2.798568 0.538816 2.076723 11 8 0 1.313668 -1.966245 1.642359 12 8 0 2.867044 1.059085 -0.536981 13 6 0 1.382329 3.013757 -0.471374 14 8 0 -2.856009 2.965236 2.489022 15 8 0 -3.187589 0.784010 0.733861 16 6 0 1.669895 -3.222490 1.155479 17 6 0 4.081983 1.795430 -0.733648 18 6 0 2.513134 3.620963 -1.300971 19 8 0 0.256851 2.735380 -1.299467 20 6 0 -4.002490 -0.215523 0.098556 21 8 0 1.358343 -3.398537 -0.221152 22 6 0 3.178918 -3.411907 1.365467 23 6 0 3.863970 3.319176 -0.668177 24 6 0 5.186598 1.292217 0.193649 25 8 0 2.277141 5.015682 -1.419199 26 6 0 -3.706080 -0.150882 -1.412436 27 6 0 -5.487596 0.058828 0.378213 28 6 0 2.021828 -2.490683 -1.122639 29 6 0 3.920564 -2.405754 0.490966 30 8 0 3.503279 -3.258761 2.731033 31 8 0 4.836571 4.026835 -1.438927 32 8 0 5.661345 0.058678 -0.324942 33 8 0 -4.594989 -1.034463 -2.121335 34 6 0 -2.285789 -0.560041 -1.778729 35 6 0 -6.396904 -0.829866 -0.489455 36 8 0 -5.796597 -0.065194 1.764680 37 6 0 3.558114 -2.623950 -0.980033 38 6 0 1.587729 -2.856514 -2.527601 39 8 0 5.341870 -2.486017 0.742464 40 6 0 -5.964981 -0.787950 -1.958318 41 8 0 -1.991114 -1.817852 -1.192786 42 8 0 -7.763976 -0.490536 -0.331586 43 8 0 4.248776 -1.771933 -1.868795 44 8 0 0.247384 -2.387375 -2.762513 45 8 0 -6.373910 0.475857 -2.459389 46 1 0 0.793835 0.707964 2.457962 47 1 0 -0.934752 -0.739503 0.446346 48 1 0 -1.070463 2.277261 0.718349 49 1 0 -0.631693 -2.689325 1.750957 50 1 0 -0.054922 -1.769458 3.162170 51 1 0 2.269170 1.990056 1.228230 52 1 0 -1.802517 1.646734 3.603646 53 1 0 -0.629978 3.756736 2.485805 54 1 0 -3.678038 0.329574 2.689970 55 1 0 1.108742 3.729252 0.313260 56 1 0 -3.313285 2.930366 1.630388 57 1 0 1.113192 -4.019223 1.663398 58 1 0 4.391936 1.571287 -1.761048 59 1 0 2.496335 3.139847 -2.292176 60 1 0 0.014351 3.584439 -1.704315 61 1 0 -3.714926 -1.206248 0.466007 62 1 0 3.424832 -4.430711 1.018724 63 1 0 3.873882 3.686935 0.371015 64 1 0 4.788402 1.182483 1.212070 65 1 0 6.012198 2.024327 0.239008 66 1 0 3.075977 5.385274 -1.832485 67 1 0 -3.865605 0.882727 -1.751037 68 1 0 -5.693562 1.106126 0.133980 69 1 0 1.730384 -1.455210 -0.908805 70 1 0 3.628574 -1.395943 0.791877 71 1 0 4.466286 -3.127799 2.756282 72 1 0 5.689667 3.991745 -0.980319 73 1 0 5.945774 -0.542873 0.388077 74 1 0 -2.214143 -0.604588 -2.875015 75 1 0 -1.596550 0.224252 -1.432746 76 1 0 -6.280692 -1.875045 -0.165658 77 1 0 -5.808601 -1.011510 1.984932 78 1 0 3.827417 -3.662824 -1.244471 79 1 0 1.637672 -3.947355 -2.648363 80 1 0 2.273833 -2.379571 -3.236330 81 1 0 5.703125 -3.180998 0.165673 82 1 0 -6.461711 -1.591600 -2.518077 83 1 0 -1.155591 -2.139721 -1.593594 84 1 0 -7.979278 0.174885 -1.002426 85 1 0 4.622345 -1.016377 -1.369715 86 1 0 -0.039264 -2.729408 -3.622196 87 1 0 -6.128596 0.504575 -3.398565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1001007 0.0476165 0.0411601 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6954.1384887478 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33518008 A.U. after 11 cycles Convg = 0.3907D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010185179 RMS 0.001312414 Step number 115 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 1.63D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00063 0.00129 0.00181 0.00238 0.00277 Eigenvalues --- 0.00322 0.00410 0.00436 0.00451 0.00456 Eigenvalues --- 0.00536 0.00618 0.00656 0.00662 0.00742 Eigenvalues --- 0.00773 0.00867 0.00945 0.01003 0.01019 Eigenvalues --- 0.01074 0.01154 0.01192 0.01275 0.01290 Eigenvalues --- 0.01367 0.01434 0.01502 0.01562 0.01680 Eigenvalues --- 0.02251 0.02447 0.02536 0.02641 0.02807 Eigenvalues --- 0.03018 0.03048 0.03066 0.03244 0.03410 Eigenvalues --- 0.03432 0.03832 0.04174 0.04310 0.04361 Eigenvalues --- 0.04456 0.04500 0.04570 0.04606 0.04644 Eigenvalues --- 0.04663 0.04764 0.04824 0.04876 0.04901 Eigenvalues --- 0.04949 0.05001 0.05073 0.05101 0.05180 Eigenvalues --- 0.05244 0.05287 0.05315 0.05457 0.05524 Eigenvalues --- 0.05597 0.05649 0.05747 0.05808 0.05890 Eigenvalues --- 0.05954 0.05988 0.06048 0.06118 0.06232 Eigenvalues --- 0.06317 0.06351 0.06496 0.06511 0.06621 Eigenvalues --- 0.06707 0.06727 0.06838 0.06926 0.06995 Eigenvalues --- 0.07073 0.07165 0.07199 0.07238 0.07323 Eigenvalues --- 0.07418 0.07536 0.07590 0.07719 0.08106 Eigenvalues --- 0.08368 0.08675 0.08862 0.09079 0.09193 Eigenvalues --- 0.09734 0.10190 0.10462 0.10757 0.10996 Eigenvalues --- 0.11154 0.11254 0.11338 0.11537 0.11652 Eigenvalues --- 0.11912 0.12557 0.13265 0.13479 0.13761 Eigenvalues --- 0.13844 0.13927 0.14474 0.14970 0.15286 Eigenvalues --- 0.15868 0.15987 0.16018 0.16035 0.16047 Eigenvalues --- 0.16125 0.16146 0.16175 0.16312 0.16411 Eigenvalues --- 0.16592 0.16666 0.16864 0.16966 0.17095 Eigenvalues --- 0.17464 0.17594 0.17974 0.18051 0.18629 Eigenvalues --- 0.18885 0.19051 0.19577 0.19655 0.19904 Eigenvalues --- 0.20061 0.20115 0.20465 0.20806 0.21097 Eigenvalues --- 0.21779 0.22260 0.22317 0.22349 0.23456 Eigenvalues --- 0.24060 0.24560 0.25382 0.25679 0.26179 Eigenvalues --- 0.26193 0.26386 0.26777 0.26993 0.27112 Eigenvalues --- 0.27152 0.27213 0.27322 0.27796 0.27861 Eigenvalues --- 0.28072 0.28246 0.28630 0.29023 0.29096 Eigenvalues --- 0.29613 0.31383 0.32278 0.33388 0.33995 Eigenvalues --- 0.34054 0.34188 0.34224 0.34258 0.34282 Eigenvalues --- 0.34294 0.34315 0.34331 0.34370 0.34380 Eigenvalues --- 0.34407 0.34419 0.34436 0.34440 0.34496 Eigenvalues --- 0.34544 0.34564 0.34605 0.34612 0.34628 Eigenvalues --- 0.34701 0.34722 0.34784 0.34848 0.34907 Eigenvalues --- 0.35102 0.35356 0.36154 0.37061 0.37574 Eigenvalues --- 0.37958 0.38196 0.38481 0.38707 0.38888 Eigenvalues --- 0.38975 0.39351 0.39903 0.40532 0.40755 Eigenvalues --- 0.40947 0.41217 0.41262 0.41422 0.41780 Eigenvalues --- 0.42003 0.42051 0.42226 0.42661 0.42872 Eigenvalues --- 0.43106 0.45163 0.46048 0.48936 0.49432 Eigenvalues --- 0.51009 0.51080 0.51155 0.51227 0.51270 Eigenvalues --- 0.51371 0.51388 0.51431 0.51476 0.51593 Eigenvalues --- 0.51695 0.52043 0.53231 0.58192 0.60771 Eigenvalues --- 0.72561 1.55259 1.87828 4.89164 12.16369 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.72813 0.05673 0.47917 -0.26403 Cosine: 0.975 > 0.710 Length: 0.773 GDIIS step was calculated using 4 of the last 47 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.03098895 RMS(Int)= 0.00032766 Iteration 2 RMS(Cart)= 0.00150996 RMS(Int)= 0.00001314 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001314 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92747 0.00057 -0.00008 -0.00084 -0.00092 2.92655 R2 2.72033 -0.00092 0.00086 0.00006 0.00093 2.72125 R3 2.90717 0.00051 0.00047 0.00057 0.00104 2.90821 R4 2.07729 0.00056 -0.00025 0.00003 -0.00022 2.07707 R5 2.71974 0.00048 -0.00044 -0.00021 -0.00066 2.71909 R6 2.89491 0.00154 -0.00041 0.00006 -0.00035 2.89456 R7 2.06002 0.00015 -0.00028 -0.00040 -0.00068 2.05934 R8 2.63558 0.00008 0.00048 -0.00061 -0.00013 2.63545 R9 2.89123 -0.00038 0.00022 0.00058 0.00080 2.89203 R10 2.70408 0.00042 -0.00028 0.00083 0.00055 2.70463 R11 2.07222 0.00033 0.00008 -0.00012 -0.00004 2.07218 R12 2.65376 0.00113 0.00026 -0.00026 -0.00000 2.65376 R13 2.69036 0.00012 0.00071 0.00090 0.00161 2.69197 R14 2.06860 0.00031 -0.00030 -0.00007 -0.00037 2.06823 R15 2.07546 0.00010 0.00012 0.00010 0.00022 2.07568 R16 2.69787 0.00089 -0.00003 0.00089 0.00088 2.69876 R17 2.94245 -0.00013 -0.00051 0.00057 0.00006 2.94251 R18 2.08450 -0.00048 0.00009 -0.00006 0.00003 2.08453 R19 2.88062 -0.00145 -0.00013 0.00065 0.00052 2.88114 R20 2.69711 -0.00118 0.00026 -0.00053 -0.00027 2.69684 R21 2.06801 0.00022 -0.00009 0.00020 0.00012 2.06813 R22 1.84033 -0.00025 0.00017 -0.00054 -0.00037 1.83996 R23 2.68230 0.00194 -0.00067 0.00102 0.00035 2.68265 R24 2.06432 -0.00058 0.00009 -0.00015 -0.00006 2.06426 R25 2.63351 0.00337 -0.00129 0.00142 0.00013 2.63364 R26 2.71026 0.00020 0.00077 0.00014 0.00090 2.71117 R27 2.88804 0.00092 0.00008 0.00019 0.00026 2.88830 R28 2.69240 0.00003 0.00030 0.00013 0.00043 2.69283 R29 2.07219 -0.00001 -0.00006 -0.00042 -0.00048 2.07171 R30 1.83952 -0.00003 -0.00005 0.00006 0.00001 1.83953 R31 2.71670 0.00068 0.00021 0.00019 0.00040 2.71710 R32 2.68791 -0.00179 0.00045 0.00163 0.00208 2.68999 R33 2.90128 0.00015 -0.00016 -0.00090 -0.00106 2.90023 R34 2.07240 -0.00013 0.00003 -0.00005 -0.00002 2.07238 R35 2.91142 -0.00022 -0.00005 -0.00080 -0.00086 2.91055 R36 2.88657 -0.00130 0.00046 -0.00020 0.00027 2.88684 R37 2.07170 0.00026 0.00007 0.00013 0.00020 2.07190 R38 2.87603 0.00082 -0.00025 -0.00027 -0.00050 2.87552 R39 2.68242 0.00020 -0.00006 0.00032 0.00026 2.68268 R40 2.08234 -0.00024 0.00011 -0.00005 0.00006 2.08240 R41 1.83567 -0.00004 -0.00004 -0.00007 -0.00011 1.83556 R42 2.91235 0.00033 -0.00006 0.00007 0.00001 2.91236 R43 2.90245 0.00169 -0.00017 0.00081 0.00064 2.90309 R44 2.06944 0.00043 -0.00009 0.00001 -0.00008 2.06936 R45 2.72350 0.00012 -0.00033 0.00006 -0.00028 2.72322 R46 2.88277 -0.00048 -0.00021 -0.00023 -0.00043 2.88233 R47 2.66809 0.00008 -0.00005 0.00001 -0.00004 2.66805 R48 2.08613 0.00010 -0.00013 0.00006 -0.00007 2.08606 R49 2.69959 -0.00003 -0.00044 -0.00005 -0.00049 2.69910 R50 2.08322 -0.00034 0.00018 -0.00017 0.00000 2.08322 R51 2.68311 0.00149 -0.00039 0.00114 0.00075 2.68385 R52 2.07679 -0.00006 -0.00003 -0.00036 -0.00039 2.07641 R53 2.08698 -0.00060 0.00014 -0.00035 -0.00021 2.08677 R54 1.83755 0.00004 -0.00005 0.00011 0.00006 1.83761 R55 2.72108 -0.00003 -0.00001 0.00026 0.00025 2.72133 R56 2.87761 -0.00116 0.00006 0.00033 0.00039 2.87799 R57 2.07736 0.00006 -0.00006 0.00006 -0.00000 2.07736 R58 2.90887 0.00005 -0.00007 0.00033 0.00026 2.90913 R59 2.69453 -0.00085 0.00028 -0.00086 -0.00057 2.69396 R60 2.06915 0.00024 -0.00013 0.00010 -0.00003 2.06912 R61 2.92650 0.00094 0.00020 -0.00074 -0.00054 2.92596 R62 2.86354 -0.00035 -0.00005 0.00033 0.00028 2.86382 R63 2.07256 -0.00037 0.00036 -0.00029 0.00007 2.07264 R64 2.89246 0.00002 0.00031 0.00024 0.00055 2.89301 R65 2.73182 0.00016 0.00161 0.00110 0.00271 2.73453 R66 2.06623 -0.00034 0.00010 0.00010 0.00020 2.06643 R67 1.83719 0.00018 -0.00013 -0.00005 -0.00018 1.83701 R68 1.83150 -0.00021 0.00019 -0.00018 0.00002 1.83152 R69 1.84300 -0.00183 0.00124 0.00055 0.00178 1.84478 R70 2.64846 -0.00122 0.00025 -0.00043 -0.00017 2.64829 R71 2.68065 -0.00161 0.00052 -0.00076 -0.00024 2.68041 R72 2.07781 0.00038 -0.00034 0.00025 -0.00009 2.07772 R73 2.07859 -0.00020 0.00015 -0.00004 0.00011 2.07870 R74 2.89435 0.00067 -0.00015 0.00000 -0.00015 2.89420 R75 2.67845 -0.00332 0.00038 -0.00037 0.00001 2.67846 R76 2.07934 -0.00069 0.00018 -0.00001 0.00017 2.07951 R77 1.83622 -0.00014 0.00001 0.00006 0.00007 1.83629 R78 2.66769 -0.00165 -0.00037 -0.00008 -0.00045 2.66725 R79 2.08873 0.00014 0.00009 -0.00001 0.00009 2.08882 R80 2.72002 -0.00272 0.00079 -0.00059 0.00020 2.72022 R81 2.07613 0.00034 -0.00014 -0.00006 -0.00020 2.07593 R82 2.07053 0.00022 -0.00016 0.00017 0.00001 2.07054 R83 1.83818 -0.00084 0.00006 -0.00002 0.00004 1.83822 R84 2.68282 0.00141 -0.00055 0.00074 0.00019 2.68300 R85 2.07519 -0.00035 0.00017 -0.00014 0.00003 2.07523 R86 1.85381 -0.00126 0.00004 -0.00006 -0.00002 1.85379 R87 1.83135 0.00249 -0.00035 0.00039 0.00004 1.83139 R88 1.85106 0.00027 0.00030 0.00026 0.00057 1.85163 R89 1.83041 0.00003 -0.00003 -0.00004 -0.00007 1.83034 R90 1.83513 -0.00038 0.00007 0.00003 0.00010 1.83524 A1 1.81036 0.00234 -0.00088 -0.00058 -0.00146 1.80890 A2 1.97176 0.00019 -0.00083 -0.00222 -0.00308 1.96868 A3 1.94268 -0.00029 0.00134 0.00096 0.00231 1.94498 A4 1.93870 -0.00285 0.00012 -0.00072 -0.00061 1.93810 A5 1.91069 0.00134 -0.00018 0.00116 0.00098 1.91168 A6 1.88886 -0.00064 0.00041 0.00140 0.00182 1.89068 A7 2.01151 -0.00103 0.00133 -0.00240 -0.00112 2.01039 A8 2.01520 0.00155 0.00230 0.00471 0.00701 2.02221 A9 1.87192 -0.00071 -0.00157 -0.00114 -0.00269 1.86923 A10 1.76690 -0.00287 0.00002 0.00068 0.00069 1.76759 A11 1.89701 0.00097 -0.00064 0.00015 -0.00049 1.89652 A12 1.89621 0.00230 -0.00160 -0.00213 -0.00373 1.89249 A13 2.06452 -0.00305 -0.00084 0.00381 0.00297 2.06748 A14 1.99885 -0.00048 0.00112 0.00036 0.00147 2.00031 A15 1.89383 -0.00045 0.00041 -0.00081 -0.00040 1.89343 A16 1.86242 0.00073 -0.00068 0.00018 -0.00049 1.86193 A17 1.90322 -0.00037 -0.00045 0.00082 0.00038 1.90360 A18 1.87990 0.00076 -0.00083 0.00025 -0.00058 1.87932 A19 1.92505 -0.00016 0.00042 -0.00087 -0.00045 1.92460 A20 2.04553 0.00174 -0.00123 -0.00185 -0.00311 2.04242 A21 1.97574 0.01019 -0.00214 -0.00174 -0.00388 1.97186 A22 1.87385 -0.00145 -0.00040 0.00020 -0.00021 1.87363 A23 1.89584 -0.00397 0.00030 0.00005 0.00035 1.89620 A24 1.92941 -0.00224 -0.00011 0.00046 0.00034 1.92974 A25 1.89241 -0.00353 0.00141 0.00093 0.00234 1.89475 A26 1.89494 0.00072 0.00107 0.00014 0.00121 1.89615 A27 1.81865 0.00202 0.00044 -0.00217 -0.00172 1.81694 A28 1.97503 -0.00053 -0.00023 0.00065 0.00045 1.97548 A29 1.92501 -0.00038 -0.00016 0.00091 0.00074 1.92575 A30 1.93093 -0.00112 -0.00038 0.00095 0.00050 1.93143 A31 1.92255 0.00096 0.00021 -0.00016 0.00007 1.92262 A32 1.89119 -0.00084 0.00014 -0.00020 -0.00007 1.89112 A33 1.93076 0.00095 0.00071 0.00087 0.00156 1.93232 A34 1.91279 0.00017 -0.00034 0.00183 0.00151 1.91430 A35 1.91258 -0.00105 -0.00007 -0.00112 -0.00118 1.91140 A36 1.97220 -0.00097 0.00049 -0.00117 -0.00068 1.97152 A37 1.88459 0.00030 -0.00040 -0.00070 -0.00110 1.88349 A38 1.84839 0.00054 -0.00045 0.00017 -0.00029 1.84810 A39 1.82934 0.00048 -0.00083 0.00395 0.00313 1.83247 A40 1.90085 -0.00120 -0.00117 0.00075 -0.00044 1.90041 A41 1.98831 0.00432 -0.00024 -0.00039 -0.00062 1.98768 A42 1.84081 0.00007 0.00009 0.00012 0.00021 1.84102 A43 1.85963 -0.00287 0.00128 0.00064 0.00192 1.86155 A44 1.95484 0.00051 -0.00026 -0.00081 -0.00106 1.95377 A45 1.92148 -0.00071 0.00025 -0.00037 -0.00012 1.92136 A46 2.02205 -0.00391 -0.00116 -0.00864 -0.00980 2.01224 A47 2.01912 0.00036 -0.00132 0.00392 0.00250 2.02162 A48 1.92839 0.00039 0.00005 0.00201 0.00197 1.93036 A49 1.92526 -0.00062 -0.00029 -0.00042 -0.00069 1.92458 A50 1.87002 -0.00003 -0.00005 -0.00065 -0.00067 1.86935 A51 1.92476 0.00103 -0.00018 0.00026 0.00011 1.92487 A52 1.88997 -0.00078 0.00025 -0.00167 -0.00139 1.88858 A53 1.92441 -0.00002 0.00024 0.00043 0.00065 1.92506 A54 1.84416 -0.00071 0.00038 0.00027 0.00065 1.84481 A55 2.04130 0.00383 -0.00083 -0.00074 -0.00157 2.03973 A56 1.97546 0.00213 -0.00102 -0.00190 -0.00290 1.97256 A57 1.89091 0.00000 0.00063 0.00242 0.00305 1.89396 A58 1.94264 -0.00146 0.00127 -0.00061 0.00065 1.94329 A59 1.90963 -0.00054 0.00002 -0.00004 -0.00004 1.90959 A60 1.82053 0.00064 -0.00040 0.00052 0.00012 1.82065 A61 1.92407 -0.00082 -0.00055 -0.00051 -0.00105 1.92301 A62 1.96284 0.00042 0.00012 0.00065 0.00069 1.96353 A63 1.93929 -0.00395 -0.00022 -0.00082 -0.00101 1.93828 A64 1.83697 0.00146 0.00012 0.00100 0.00113 1.83810 A65 1.98488 0.00416 0.00049 0.00065 0.00117 1.98605 A66 1.85672 -0.00150 -0.00014 -0.00078 -0.00091 1.85581 A67 1.87246 -0.00073 -0.00041 -0.00074 -0.00117 1.87129 A68 1.93078 0.00004 0.00037 0.00020 0.00050 1.93127 A69 1.88871 -0.00024 0.00027 -0.00036 -0.00004 1.88867 A70 1.87920 0.00017 -0.00031 0.00022 -0.00010 1.87910 A71 1.95738 0.00012 0.00042 -0.00024 0.00020 1.95758 A72 1.87650 -0.00007 -0.00071 0.00037 -0.00032 1.87618 A73 1.93002 -0.00002 -0.00007 -0.00017 -0.00025 1.92976 A74 1.84280 -0.00011 0.00024 -0.00009 0.00015 1.84295 A75 1.87034 -0.00144 0.00130 0.00036 0.00165 1.87200 A76 1.92137 0.00155 -0.00108 0.00072 -0.00036 1.92101 A77 1.90909 0.00005 -0.00016 -0.00013 -0.00028 1.90880 A78 1.93584 -0.00095 0.00022 -0.00080 -0.00059 1.93526 A79 1.89275 0.00122 -0.00043 -0.00016 -0.00059 1.89216 A80 1.93308 -0.00046 0.00018 0.00002 0.00020 1.93328 A81 2.01151 -0.00017 -0.00110 0.00041 -0.00073 2.01078 A82 1.89449 0.00175 0.00020 0.00130 0.00148 1.89597 A83 1.92272 -0.00100 -0.00051 -0.00007 -0.00057 1.92215 A84 1.86487 -0.00020 -0.00012 -0.00002 -0.00013 1.86473 A85 1.95112 -0.00017 0.00033 -0.00042 -0.00008 1.95103 A86 1.89688 -0.00049 -0.00028 -0.00042 -0.00069 1.89620 A87 1.93127 0.00016 0.00035 -0.00034 0.00001 1.93129 A88 1.87973 -0.00109 0.00007 -0.00072 -0.00070 1.87904 A89 1.95051 -0.00002 0.00078 -0.00149 -0.00067 1.94984 A90 1.94844 0.00060 -0.00016 0.00047 0.00030 1.94874 A91 1.85640 0.00054 -0.00147 0.00149 0.00004 1.85643 A92 1.91111 0.00014 0.00067 -0.00001 0.00068 1.91179 A93 1.91476 -0.00018 0.00005 0.00030 0.00034 1.91510 A94 1.88208 -0.00525 0.00112 0.00307 0.00419 1.88626 A95 1.91074 0.00040 -0.00055 -0.00025 -0.00080 1.90994 A96 1.92533 0.00201 0.00094 -0.00029 0.00065 1.92597 A97 1.95290 0.00211 0.00050 -0.00025 0.00025 1.95315 A98 1.91875 0.00098 -0.00090 -0.00263 -0.00353 1.91522 A99 1.87444 -0.00013 -0.00110 0.00031 -0.00079 1.87364 A100 1.84655 0.00033 0.00048 -0.00080 -0.00032 1.84624 A101 1.91581 0.00043 -0.00057 -0.00012 -0.00069 1.91512 A102 1.98663 0.00156 -0.00047 0.00130 0.00083 1.98747 A103 1.88969 -0.00047 0.00009 0.00040 0.00049 1.89018 A104 1.86762 -0.00129 0.00009 -0.00067 -0.00058 1.86704 A105 1.91318 0.00013 0.00051 -0.00063 -0.00012 1.91307 A106 1.89009 -0.00039 0.00040 -0.00036 0.00004 1.89013 A107 1.94489 0.00014 0.00103 -0.00072 0.00031 1.94519 A108 1.95094 0.00132 -0.00083 0.00107 0.00023 1.95117 A109 1.88822 -0.00038 0.00015 -0.00040 -0.00025 1.88797 A110 1.94965 -0.00121 0.00003 -0.00059 -0.00056 1.94910 A111 1.89163 0.00028 -0.00052 0.00080 0.00027 1.89191 A112 1.83311 -0.00018 0.00009 -0.00011 -0.00001 1.83310 A113 1.92291 0.00046 -0.00086 -0.00107 -0.00196 1.92095 A114 1.87129 -0.00074 0.00039 0.00094 0.00134 1.87263 A115 1.92883 0.00023 0.00045 0.00058 0.00103 1.92986 A116 1.92708 -0.00011 0.00019 0.00104 0.00124 1.92832 A117 1.90383 -0.00013 0.00042 -0.00324 -0.00282 1.90100 A118 1.90983 0.00029 -0.00059 0.00188 0.00129 1.91112 A119 1.91961 -0.00159 0.00022 0.00294 0.00314 1.92274 A120 1.91946 -0.00018 -0.00145 -0.00254 -0.00398 1.91548 A121 1.89815 0.00044 0.00043 -0.00029 0.00014 1.89830 A122 1.97371 0.00171 -0.00017 0.00012 -0.00003 1.97367 A123 1.91018 0.00059 0.00081 -0.00266 -0.00185 1.90832 A124 1.83999 -0.00093 0.00020 0.00232 0.00252 1.84251 A125 1.84138 -0.00060 0.00079 0.00021 0.00100 1.84238 A126 1.90291 0.00022 0.00020 -0.00023 -0.00003 1.90287 A127 1.94588 0.00473 0.00084 -0.00317 -0.00233 1.94355 A128 2.02445 0.00035 0.00046 -0.00080 -0.00034 2.02411 A129 1.90990 -0.00028 -0.00033 0.00053 0.00020 1.91010 A130 1.88757 -0.00101 0.00123 -0.00114 0.00009 1.88765 A131 1.89357 0.00036 -0.00047 -0.00010 -0.00056 1.89301 A132 1.94162 0.00037 -0.00028 0.00053 0.00024 1.94186 A133 1.95212 0.00043 -0.00013 0.00012 -0.00000 1.95211 A134 1.87725 0.00010 0.00002 -0.00001 0.00001 1.87726 A135 1.93713 -0.00054 0.00053 0.00032 0.00085 1.93797 A136 1.94847 0.00199 -0.00157 0.00149 -0.00009 1.94839 A137 1.89666 -0.00017 0.00020 -0.00092 -0.00072 1.89594 A138 1.95224 -0.00170 0.00077 -0.00095 -0.00018 1.95206 A139 1.85295 0.00126 -0.00095 0.00085 -0.00010 1.85285 A140 1.87182 -0.00085 0.00108 -0.00089 0.00019 1.87201 A141 1.88367 -0.00044 -0.00017 0.00017 -0.00000 1.88366 A142 1.88719 -0.00010 -0.00029 -0.00196 -0.00227 1.88491 A143 1.95566 0.00013 -0.00041 0.00019 -0.00020 1.95546 A144 1.87607 -0.00033 -0.00070 0.00149 0.00079 1.87686 A145 1.98576 0.00035 0.00175 -0.00216 -0.00041 1.98536 A146 1.88201 0.00031 -0.00069 0.00114 0.00046 1.88247 A147 1.87281 -0.00039 0.00018 0.00161 0.00179 1.87460 A148 1.91707 -0.00186 0.00027 0.00034 0.00060 1.91767 A149 1.90562 -0.00013 0.00018 -0.00046 -0.00028 1.90534 A150 1.89152 0.00006 0.00021 0.00015 0.00036 1.89188 A151 1.92624 0.00057 -0.00020 -0.00003 -0.00023 1.92602 A152 1.91311 0.00139 -0.00084 0.00045 -0.00039 1.91272 A153 1.90990 -0.00005 0.00039 -0.00046 -0.00006 1.90983 A154 1.87722 0.00142 0.00016 0.00057 0.00073 1.87795 A155 1.96319 0.00070 -0.00013 0.00035 0.00023 1.96341 A156 1.97914 -0.00034 0.00038 -0.00089 -0.00050 1.97864 A157 1.82777 -0.00025 -0.00048 0.00063 0.00015 1.82792 A158 1.85627 -0.00105 0.00079 -0.00075 0.00004 1.85631 A159 1.91905 0.00029 -0.00030 0.00032 0.00002 1.91907 A160 1.91907 0.00073 -0.00033 0.00040 0.00007 1.91914 A161 1.87454 -0.00053 0.00024 0.00213 0.00237 1.87691 A162 1.87713 -0.00565 0.00173 -0.00130 0.00042 1.87755 A163 1.90853 -0.00099 0.00228 0.00040 0.00269 1.91122 A164 1.88109 0.00122 -0.00027 0.00095 0.00068 1.88177 A165 1.87015 0.00120 -0.00049 0.00012 -0.00038 1.86977 D1 -2.66948 0.00253 0.00267 -0.01224 -0.00957 -2.67905 D2 1.56131 0.00602 -0.00016 -0.01496 -0.01513 1.54618 D3 -0.55478 0.00258 0.00155 -0.01444 -0.01289 -0.56767 D4 -0.56852 0.00067 0.00181 -0.01466 -0.01285 -0.58137 D5 -2.62091 0.00416 -0.00103 -0.01738 -0.01841 -2.63932 D6 1.54619 0.00073 0.00069 -0.01686 -0.01618 1.53002 D7 1.56080 -0.00024 0.00274 -0.01374 -0.01100 1.54981 D8 -0.49159 0.00324 -0.00010 -0.01646 -0.01656 -0.50815 D9 -2.60767 -0.00019 0.00161 -0.01594 -0.01432 -2.62200 D10 -2.97322 -0.00049 -0.00530 -0.00383 -0.00914 -2.98236 D11 1.18675 -0.00063 -0.00383 -0.00045 -0.00427 1.18248 D12 -0.89820 0.00108 -0.00430 -0.00248 -0.00678 -0.90498 D13 0.61323 0.00063 -0.00453 0.00694 0.00239 0.61562 D14 2.74381 -0.00050 -0.00404 0.00764 0.00359 2.74739 D15 -1.46516 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-0.00140 -0.00421 -0.00561 -0.94627 D231 1.13437 -0.00028 -0.00057 -0.00273 -0.00330 1.13107 D232 -1.07969 -0.00028 -0.00120 -0.00020 -0.00141 -1.08109 D233 1.10483 0.00006 -0.00071 -0.00299 -0.00370 1.10112 D234 -3.10332 -0.00000 0.00012 -0.00152 -0.00140 -3.10472 D235 1.51070 -0.00015 0.00847 0.00599 0.01446 1.52517 D236 -0.64276 0.00084 0.00940 0.00399 0.01338 -0.62938 D237 -2.72909 -0.00024 0.00837 0.00567 0.01404 -2.71505 D238 -0.99985 0.00077 -0.00018 0.00011 -0.00006 -0.99992 D239 1.10746 -0.00034 0.00105 -0.00126 -0.00021 1.10724 D240 -3.08345 0.00020 0.00055 -0.00086 -0.00030 -3.08375 D241 2.93827 -0.00035 -0.01106 0.00350 -0.00757 2.93070 D242 0.85361 0.00085 -0.01220 0.00425 -0.00796 0.84566 D243 -1.24612 0.00018 -0.01195 0.00381 -0.00814 -1.25426 D244 0.88355 -0.00028 -0.00212 -0.00033 -0.00245 0.88110 D245 -1.29296 0.00044 -0.00308 0.00108 -0.00199 -1.29495 D246 2.91314 0.00002 -0.00298 0.00087 -0.00212 2.91103 D247 3.07237 0.00064 -0.00320 0.00115 -0.00205 3.07032 D248 0.89587 0.00136 -0.00416 0.00257 -0.00160 0.89427 D249 -1.18122 0.00094 -0.00407 0.00235 -0.00172 -1.18294 D250 -1.17451 -0.00052 -0.00207 0.00009 -0.00198 -1.17649 D251 2.93217 0.00020 -0.00303 0.00151 -0.00152 2.93065 D252 0.85508 -0.00022 -0.00294 0.00129 -0.00164 0.85344 D253 1.58638 -0.00168 0.01571 -0.01589 -0.00018 1.58619 D254 -0.59618 -0.00119 0.01563 -0.01673 -0.00110 -0.59728 D255 -2.62104 -0.00128 0.01572 -0.01672 -0.00099 -2.62204 D256 1.84224 -0.00014 0.00484 0.00966 0.01449 1.85673 D257 -0.30528 -0.00038 0.00420 0.01379 0.01800 -0.28729 D258 -2.38556 -0.00072 0.00388 0.01258 0.01645 -2.36911 D259 -3.02179 0.00037 -0.00198 0.00604 0.00406 -3.01772 D260 -0.91979 -0.00063 -0.00171 0.00568 0.00396 -0.91583 D261 1.18497 0.00057 -0.00189 0.00538 0.00349 1.18846 D262 1.00339 0.00053 -0.00497 -0.00326 -0.00822 0.99516 D263 -3.11315 0.00043 -0.00431 -0.00393 -0.00823 -3.12138 D264 -1.03607 0.00056 -0.00438 -0.00376 -0.00814 -1.04422 Item Value Threshold Converged? Maximum Force 0.010185 0.002500 NO RMS Force 0.001312 0.001667 YES Maximum Displacement 0.176861 0.010000 NO RMS Displacement 0.030916 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104344 0.754654 1.599002 2 6 0 -0.726852 -0.548409 1.501502 3 8 0 0.864943 0.764643 0.376274 4 6 0 -0.772554 2.014043 1.714660 5 8 0 -1.964467 -0.541639 2.235418 6 6 0 -0.057845 -1.810647 2.054127 7 6 0 1.872383 1.717566 0.228078 8 6 0 -2.058872 1.823072 2.521524 9 8 0 0.005301 3.055113 2.314266 10 6 0 -2.801733 0.572689 2.064125 11 8 0 1.304828 -1.936507 1.658453 12 8 0 2.869587 1.051917 -0.547823 13 6 0 1.390713 3.012300 -0.490423 14 8 0 -2.855777 3.004299 2.442281 15 8 0 -3.188873 0.799169 0.717244 16 6 0 1.681956 -3.203282 1.216475 17 6 0 4.083173 1.784912 -0.767501 18 6 0 2.522596 3.621124 -1.317619 19 8 0 0.269137 2.727326 -1.321947 20 6 0 -4.007605 -0.207815 0.098366 21 8 0 1.367783 -3.431389 -0.153037 22 6 0 3.193906 -3.362579 1.426326 23 6 0 3.873487 3.308836 -0.690705 24 6 0 5.205318 1.271080 0.132764 25 8 0 2.292071 5.017782 -1.424917 26 6 0 -3.710824 -0.172749 -1.413535 27 6 0 -5.491976 0.078406 0.371814 28 6 0 2.012978 -2.543532 -1.086903 29 6 0 3.919033 -2.383158 0.509070 30 8 0 3.521207 -3.150177 2.783212 31 8 0 4.847297 4.015770 -1.460111 32 8 0 5.678920 0.046532 -0.408760 33 8 0 -4.602105 -1.068075 -2.104768 34 6 0 -2.291747 -0.592777 -1.773016 35 6 0 -6.405151 -0.822002 -0.479815 36 8 0 -5.802819 -0.018818 1.759694 37 6 0 3.551229 -2.656918 -0.951575 38 6 0 1.571232 -2.953768 -2.477303 39 8 0 5.343445 -2.444525 0.756527 40 6 0 -5.971212 -0.812907 -1.948573 41 8 0 -1.997768 -1.837031 -1.158767 42 8 0 -7.770428 -0.471485 -0.331072 43 8 0 4.226508 -1.827829 -1.872874 44 8 0 0.229673 -2.492143 -2.720667 45 8 0 -6.374028 0.441885 -2.476796 46 1 0 0.789748 0.730656 2.457926 47 1 0 -0.947874 -0.709298 0.446595 48 1 0 -1.058391 2.293422 0.693549 49 1 0 -0.640523 -2.668621 1.704537 50 1 0 -0.101956 -1.779829 3.151211 51 1 0 2.281985 1.998766 1.212936 52 1 0 -1.811283 1.699164 3.580331 53 1 0 -0.619883 3.788515 2.453168 54 1 0 -3.682233 0.373123 2.679058 55 1 0 1.112717 3.729959 0.290322 56 1 0 -3.304111 2.962181 1.579264 57 1 0 1.140357 -3.991082 1.753783 58 1 0 4.370969 1.565090 -1.802369 59 1 0 2.501668 3.147750 -2.312500 60 1 0 0.019250 3.575901 -1.723162 61 1 0 -3.724738 -1.193067 0.483619 62 1 0 3.452758 -4.390959 1.119707 63 1 0 3.888778 3.669588 0.350876 64 1 0 4.825066 1.146919 1.156153 65 1 0 6.030186 2.004056 0.174580 66 1 0 3.092160 5.387069 -1.836122 67 1 0 -3.868108 0.854335 -1.772423 68 1 0 -5.692700 1.122033 0.108332 69 1 0 1.715129 -1.504679 -0.899751 70 1 0 3.618801 -1.365460 0.773474 71 1 0 4.483780 -3.015581 2.801296 72 1 0 5.703738 3.965115 -1.009238 73 1 0 5.907720 -0.588997 0.296047 74 1 0 -2.222108 -0.662434 -2.868076 75 1 0 -1.600946 0.198424 -1.446218 76 1 0 -6.295351 -1.861043 -0.134437 77 1 0 -5.814790 -0.960730 1.998239 78 1 0 3.829653 -3.701712 -1.181129 79 1 0 1.620309 -4.047837 -2.563227 80 1 0 2.253490 -2.500141 -3.204808 81 1 0 5.709501 -3.149083 0.194539 82 1 0 -6.470614 -1.626109 -2.491953 83 1 0 -1.167411 -2.174613 -1.557351 84 1 0 -7.981000 0.181962 -1.015086 85 1 0 4.608397 -1.058288 -1.401648 86 1 0 -0.063059 -2.864189 -3.565666 87 1 0 -6.120438 0.452337 -3.414211 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0999835 0.0475571 0.0410508 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6950.3822406300 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33546030 A.U. after 11 cycles Convg = 0.3818D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005710573 RMS 0.001002658 Step number 116 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.92D-01 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00073 0.00154 0.00184 0.00245 0.00281 Eigenvalues --- 0.00322 0.00414 0.00436 0.00449 0.00459 Eigenvalues --- 0.00537 0.00613 0.00645 0.00659 0.00675 Eigenvalues --- 0.00749 0.00815 0.00947 0.01002 0.01012 Eigenvalues --- 0.01058 0.01131 0.01197 0.01267 0.01282 Eigenvalues --- 0.01355 0.01435 0.01502 0.01571 0.01660 Eigenvalues --- 0.02215 0.02424 0.02515 0.02639 0.02733 Eigenvalues --- 0.03011 0.03045 0.03066 0.03248 0.03415 Eigenvalues --- 0.03424 0.03806 0.04123 0.04297 0.04355 Eigenvalues --- 0.04459 0.04486 0.04574 0.04605 0.04638 Eigenvalues --- 0.04664 0.04750 0.04827 0.04871 0.04897 Eigenvalues --- 0.04948 0.04993 0.05069 0.05095 0.05170 Eigenvalues --- 0.05235 0.05284 0.05327 0.05450 0.05539 Eigenvalues --- 0.05580 0.05648 0.05740 0.05804 0.05888 Eigenvalues --- 0.05929 0.05992 0.06052 0.06109 0.06243 Eigenvalues --- 0.06312 0.06327 0.06494 0.06514 0.06695 Eigenvalues --- 0.06710 0.06745 0.06836 0.06920 0.06988 Eigenvalues --- 0.07074 0.07157 0.07196 0.07224 0.07321 Eigenvalues --- 0.07442 0.07536 0.07585 0.07767 0.08164 Eigenvalues --- 0.08397 0.08686 0.08821 0.09079 0.09182 Eigenvalues --- 0.09742 0.10201 0.10448 0.10751 0.10991 Eigenvalues --- 0.11172 0.11273 0.11330 0.11534 0.11627 Eigenvalues --- 0.11919 0.12524 0.13162 0.13473 0.13734 Eigenvalues --- 0.13841 0.13919 0.14445 0.14978 0.15294 Eigenvalues --- 0.15865 0.15985 0.16014 0.16032 0.16044 Eigenvalues --- 0.16130 0.16148 0.16176 0.16327 0.16414 Eigenvalues --- 0.16589 0.16665 0.16859 0.16951 0.17103 Eigenvalues --- 0.17466 0.17681 0.17990 0.18075 0.18609 Eigenvalues --- 0.18962 0.19045 0.19579 0.19657 0.19844 Eigenvalues --- 0.20072 0.20096 0.20394 0.20735 0.21090 Eigenvalues --- 0.21720 0.22208 0.22278 0.22376 0.23416 Eigenvalues --- 0.24063 0.24574 0.25154 0.25710 0.26168 Eigenvalues --- 0.26191 0.26287 0.26802 0.26982 0.27035 Eigenvalues --- 0.27134 0.27160 0.27282 0.27799 0.27855 Eigenvalues --- 0.28080 0.28273 0.28508 0.28828 0.29025 Eigenvalues --- 0.29640 0.31402 0.32048 0.33322 0.34012 Eigenvalues --- 0.34057 0.34188 0.34224 0.34263 0.34283 Eigenvalues --- 0.34298 0.34308 0.34324 0.34370 0.34379 Eigenvalues --- 0.34402 0.34421 0.34434 0.34447 0.34493 Eigenvalues --- 0.34537 0.34546 0.34586 0.34607 0.34629 Eigenvalues --- 0.34689 0.34715 0.34783 0.34841 0.34913 Eigenvalues --- 0.34954 0.35354 0.35909 0.37198 0.37624 Eigenvalues --- 0.37960 0.38221 0.38497 0.38579 0.38895 Eigenvalues --- 0.38980 0.39602 0.39690 0.40460 0.40791 Eigenvalues --- 0.40939 0.41173 0.41218 0.41429 0.41679 Eigenvalues --- 0.41901 0.42037 0.42215 0.42400 0.42878 Eigenvalues --- 0.43096 0.45396 0.45910 0.47834 0.49323 Eigenvalues --- 0.51016 0.51083 0.51163 0.51227 0.51269 Eigenvalues --- 0.51361 0.51393 0.51433 0.51460 0.51536 Eigenvalues --- 0.51888 0.52027 0.52696 0.59699 0.61804 Eigenvalues --- 0.71160 1.24570 1.90697 4.76100 13.30257 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.60565 -0.68174 -0.24289 -0.51064 -0.17038 Cosine: 0.947 > 0.670 Length: 1.036 GDIIS step was calculated using 5 of the last 48 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.06597866 RMS(Int)= 0.00094650 Iteration 2 RMS(Cart)= 0.00387044 RMS(Int)= 0.00002446 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00002434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002434 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92655 -0.00077 -0.00085 0.00003 -0.00082 2.92573 R2 2.72125 -0.00136 0.00086 0.00047 0.00133 2.72258 R3 2.90821 0.00015 0.00154 0.00100 0.00254 2.91074 R4 2.07707 0.00053 -0.00021 -0.00016 -0.00036 2.07671 R5 2.71909 0.00030 -0.00029 -0.00031 -0.00060 2.71849 R6 2.89456 0.00049 0.00005 -0.00049 -0.00044 2.89412 R7 2.05934 0.00016 -0.00068 -0.00058 -0.00126 2.05808 R8 2.63545 -0.00042 -0.00097 -0.00052 -0.00149 2.63395 R9 2.89203 -0.00034 0.00022 -0.00057 -0.00035 2.89168 R10 2.70463 0.00011 0.00065 0.00116 0.00181 2.70644 R11 2.07218 0.00038 0.00004 -0.00031 -0.00027 2.07191 R12 2.65376 0.00118 0.00059 -0.00071 -0.00013 2.65363 R13 2.69197 -0.00026 0.00190 0.00051 0.00240 2.69437 R14 2.06823 0.00030 -0.00036 0.00013 -0.00023 2.06801 R15 2.07568 0.00010 0.00016 0.00026 0.00041 2.07609 R16 2.69876 0.00061 0.00078 0.00154 0.00235 2.70111 R17 2.94251 -0.00036 0.00033 -0.00112 -0.00080 2.94171 R18 2.08453 -0.00047 -0.00003 0.00004 0.00001 2.08454 R19 2.88114 -0.00092 0.00077 -0.00039 0.00037 2.88151 R20 2.69684 -0.00125 -0.00034 -0.00115 -0.00148 2.69536 R21 2.06813 0.00019 0.00016 -0.00011 0.00005 2.06818 R22 1.83996 -0.00014 -0.00044 -0.00074 -0.00118 1.83879 R23 2.68265 0.00193 -0.00078 0.00163 0.00085 2.68350 R24 2.06426 -0.00059 0.00003 -0.00019 -0.00017 2.06409 R25 2.63364 0.00221 0.00132 0.00129 0.00261 2.63624 R26 2.71117 -0.00024 0.00058 0.00051 0.00110 2.71227 R27 2.88830 0.00135 0.00069 0.00103 0.00170 2.89000 R28 2.69283 0.00009 0.00017 0.00045 0.00062 2.69345 R29 2.07171 0.00005 -0.00034 -0.00046 -0.00080 2.07091 R30 1.83953 -0.00007 0.00000 -0.00003 -0.00003 1.83950 R31 2.71710 0.00067 0.00032 0.00030 0.00062 2.71772 R32 2.68999 -0.00230 0.00239 -0.00032 0.00208 2.69207 R33 2.90023 0.00017 -0.00110 -0.00052 -0.00162 2.89860 R34 2.07238 -0.00011 -0.00011 0.00015 0.00004 2.07242 R35 2.91055 0.00009 -0.00088 0.00127 0.00038 2.91093 R36 2.88684 -0.00045 -0.00062 -0.00112 -0.00175 2.88509 R37 2.07190 0.00025 0.00028 0.00010 0.00038 2.07228 R38 2.87552 0.00102 -0.00019 0.00024 0.00006 2.87558 R39 2.68268 0.00021 0.00044 0.00010 0.00054 2.68322 R40 2.08240 -0.00023 -0.00014 -0.00002 -0.00015 2.08224 R41 1.83556 -0.00004 -0.00019 -0.00006 -0.00024 1.83532 R42 2.91236 0.00045 0.00040 -0.00057 -0.00018 2.91218 R43 2.90309 0.00161 0.00114 0.00048 0.00162 2.90470 R44 2.06936 0.00044 -0.00017 0.00017 -0.00000 2.06936 R45 2.72322 -0.00031 -0.00033 -0.00006 -0.00041 2.72281 R46 2.88233 0.00059 -0.00021 -0.00043 -0.00063 2.88170 R47 2.66805 0.00010 -0.00001 -0.00008 -0.00009 2.66796 R48 2.08606 0.00010 -0.00008 0.00041 0.00032 2.08638 R49 2.69910 0.00005 -0.00032 0.00002 -0.00030 2.69880 R50 2.08322 -0.00034 -0.00013 -0.00035 -0.00048 2.08274 R51 2.68385 0.00205 -0.00017 0.00073 0.00056 2.68441 R52 2.07641 -0.00007 -0.00008 -0.00005 -0.00012 2.07628 R53 2.08677 -0.00067 -0.00008 -0.00037 -0.00045 2.08631 R54 1.83761 0.00003 0.00004 0.00015 0.00019 1.83780 R55 2.72133 -0.00007 0.00009 0.00109 0.00118 2.72251 R56 2.87799 -0.00102 0.00061 -0.00002 0.00059 2.87858 R57 2.07736 0.00003 0.00003 -0.00009 -0.00007 2.07729 R58 2.90913 0.00006 0.00042 -0.00031 0.00011 2.90925 R59 2.69396 -0.00072 -0.00096 -0.00080 -0.00176 2.69220 R60 2.06912 0.00023 0.00006 0.00020 0.00026 2.06937 R61 2.92596 0.00059 -0.00047 -0.00015 -0.00061 2.92535 R62 2.86382 -0.00054 0.00046 -0.00007 0.00039 2.86421 R63 2.07264 -0.00024 -0.00004 0.00089 0.00085 2.07349 R64 2.89301 0.00010 0.00027 0.00143 0.00168 2.89470 R65 2.73453 0.00014 0.00196 -0.00128 0.00068 2.73521 R66 2.06643 -0.00033 0.00016 0.00024 0.00039 2.06682 R67 1.83701 0.00019 -0.00008 0.00007 -0.00001 1.83701 R68 1.83152 -0.00021 -0.00009 -0.00015 -0.00024 1.83128 R69 1.84478 -0.00084 0.00142 0.00080 0.00222 1.84700 R70 2.64829 -0.00111 -0.00008 -0.00152 -0.00160 2.64669 R71 2.68041 -0.00143 -0.00072 0.00028 -0.00043 2.67998 R72 2.07772 0.00036 0.00009 0.00004 0.00013 2.07785 R73 2.07870 -0.00014 0.00005 -0.00009 -0.00004 2.07866 R74 2.89420 0.00070 -0.00009 -0.00029 -0.00038 2.89383 R75 2.67846 -0.00337 -0.00050 -0.00025 -0.00075 2.67771 R76 2.07951 -0.00073 -0.00023 0.00013 -0.00010 2.07942 R77 1.83629 -0.00016 0.00005 -0.00006 -0.00001 1.83628 R78 2.66725 -0.00101 -0.00049 0.00018 -0.00031 2.66693 R79 2.08882 0.00014 -0.00000 -0.00222 -0.00222 2.08660 R80 2.72022 -0.00264 -0.00037 -0.00107 -0.00144 2.71879 R81 2.07593 0.00037 -0.00006 -0.00000 -0.00006 2.07587 R82 2.07054 0.00021 0.00007 0.00008 0.00015 2.07069 R83 1.83822 -0.00077 -0.00017 0.00005 -0.00012 1.83810 R84 2.68300 0.00136 0.00043 0.00214 0.00257 2.68557 R85 2.07523 -0.00035 -0.00018 -0.00021 -0.00039 2.07484 R86 1.85379 -0.00124 0.00010 -0.00061 -0.00052 1.85327 R87 1.83139 0.00246 0.00053 0.00015 0.00068 1.83207 R88 1.85163 0.00043 0.00005 0.00038 0.00043 1.85206 R89 1.83034 0.00002 -0.00014 0.00022 0.00008 1.83042 R90 1.83524 -0.00041 0.00006 -0.00008 -0.00002 1.83522 A1 1.80890 0.00040 -0.00125 -0.00233 -0.00358 1.80532 A2 1.96868 0.00052 -0.00208 0.00162 -0.00048 1.96820 A3 1.94498 -0.00055 0.00240 -0.00010 0.00230 1.94728 A4 1.93810 -0.00059 -0.00121 0.00052 -0.00070 1.93739 A5 1.91168 0.00065 0.00099 -0.00002 0.00097 1.91265 A6 1.89068 -0.00039 0.00113 0.00022 0.00136 1.89204 A7 2.01039 -0.00072 -0.00114 0.00285 0.00165 2.01204 A8 2.02221 -0.00244 0.00714 -0.00215 0.00498 2.02719 A9 1.86923 0.00025 -0.00293 -0.00220 -0.00511 1.86412 A10 1.76759 0.00019 0.00092 0.00255 0.00344 1.77103 A11 1.89652 0.00052 -0.00039 -0.00035 -0.00073 1.89579 A12 1.89249 0.00253 -0.00389 -0.00060 -0.00447 1.88801 A13 2.06748 -0.00129 0.00328 -0.00080 0.00248 2.06997 A14 2.00031 -0.00078 0.00091 0.00215 0.00303 2.00334 A15 1.89343 -0.00025 -0.00041 -0.00169 -0.00210 1.89133 A16 1.86193 0.00072 -0.00058 -0.00059 -0.00116 1.86077 A17 1.90360 -0.00016 0.00145 0.00029 0.00175 1.90536 A18 1.87932 0.00065 -0.00082 -0.00022 -0.00103 1.87829 A19 1.92460 -0.00016 -0.00065 0.00003 -0.00063 1.92397 A20 2.04242 0.00129 -0.00251 0.00090 -0.00162 2.04080 A21 1.97186 0.00194 -0.00434 -0.00636 -0.01071 1.96115 A22 1.87363 0.00043 -0.00020 0.00098 0.00075 1.87439 A23 1.89620 -0.00180 0.00046 0.00238 0.00285 1.89904 A24 1.92974 0.00026 0.00079 0.00052 0.00127 1.93102 A25 1.89475 -0.00100 0.00211 0.00208 0.00419 1.89895 A26 1.89615 0.00009 0.00137 0.00063 0.00199 1.89814 A27 1.81694 0.00061 -0.00152 0.00283 0.00134 1.81828 A28 1.97548 0.00078 0.00104 0.00088 0.00198 1.97746 A29 1.92575 -0.00070 0.00118 -0.00097 0.00019 1.92594 A30 1.93143 -0.00042 -0.00022 -0.00143 -0.00177 1.92966 A31 1.92262 0.00054 -0.00006 -0.00054 -0.00056 1.92206 A32 1.89112 -0.00074 -0.00043 -0.00071 -0.00116 1.88996 A33 1.93232 0.00095 0.00007 -0.00027 -0.00022 1.93210 A34 1.91430 -0.00005 0.00214 0.00008 0.00223 1.91653 A35 1.91140 -0.00092 -0.00048 0.00051 0.00003 1.91143 A36 1.97152 -0.00081 -0.00083 -0.00057 -0.00139 1.97013 A37 1.88349 0.00026 -0.00078 0.00006 -0.00072 1.88277 A38 1.84810 0.00052 -0.00020 0.00025 0.00004 1.84814 A39 1.83247 0.00001 0.00409 0.00264 0.00673 1.83920 A40 1.90041 -0.00149 -0.00072 -0.00008 -0.00083 1.89958 A41 1.98768 0.00448 0.00001 0.00026 0.00027 1.98796 A42 1.84102 0.00012 -0.00024 0.00195 0.00171 1.84273 A43 1.86155 -0.00282 0.00136 -0.00103 0.00034 1.86189 A44 1.95377 0.00048 -0.00132 -0.00021 -0.00154 1.95224 A45 1.92136 -0.00065 0.00081 -0.00087 -0.00006 1.92131 A46 2.01224 0.00206 -0.01201 -0.01052 -0.02253 1.98971 A47 2.02162 0.00044 0.00109 -0.00253 -0.00157 2.02005 A48 1.93036 -0.00013 0.00158 0.00013 0.00155 1.93191 A49 1.92458 -0.00042 -0.00027 -0.00124 -0.00146 1.92311 A50 1.86935 0.00007 -0.00045 -0.00002 -0.00041 1.86894 A51 1.92487 0.00106 0.00043 0.00099 0.00149 1.92636 A52 1.88858 -0.00047 -0.00203 -0.00062 -0.00261 1.88596 A53 1.92506 -0.00015 0.00069 0.00074 0.00139 1.92645 A54 1.84481 -0.00080 0.00076 -0.00131 -0.00055 1.84426 A55 2.03973 0.00420 -0.00045 -0.00079 -0.00124 2.03849 A56 1.97256 0.00218 -0.00417 -0.00188 -0.00603 1.96653 A57 1.89396 -0.00201 0.00520 0.00287 0.00807 1.90203 A58 1.94329 -0.00036 -0.00015 -0.00224 -0.00241 1.94088 A59 1.90959 0.00006 -0.00057 0.00292 0.00227 1.91186 A60 1.82065 0.00002 0.00073 -0.00064 0.00010 1.82075 A61 1.92301 0.00021 -0.00132 -0.00114 -0.00242 1.92059 A62 1.96353 0.00020 0.00088 0.00028 0.00105 1.96458 A63 1.93828 -0.00347 -0.00255 -0.00156 -0.00407 1.93421 A64 1.83810 0.00129 0.00122 0.00233 0.00356 1.84166 A65 1.98605 0.00363 0.00165 -0.00030 0.00139 1.98744 A66 1.85581 -0.00117 -0.00034 -0.00055 -0.00088 1.85494 A67 1.87129 -0.00058 -0.00085 0.00009 -0.00078 1.87050 A68 1.93127 0.00012 0.00049 0.00106 0.00142 1.93270 A69 1.88867 -0.00020 -0.00024 0.00055 0.00039 1.88906 A70 1.87910 0.00012 0.00016 -0.00009 0.00006 1.87916 A71 1.95758 0.00011 -0.00037 -0.00109 -0.00144 1.95614 A72 1.87618 -0.00014 0.00026 -0.00039 -0.00009 1.87609 A73 1.92976 -0.00001 -0.00027 0.00001 -0.00028 1.92948 A74 1.84295 -0.00008 0.00027 0.00115 0.00142 1.84437 A75 1.87200 -0.00147 0.00125 -0.00008 0.00117 1.87317 A76 1.92101 0.00148 -0.00057 -0.00024 -0.00080 1.92021 A77 1.90880 0.00014 -0.00027 0.00036 0.00009 1.90889 A78 1.93526 -0.00091 -0.00007 -0.00051 -0.00059 1.93467 A79 1.89216 0.00124 -0.00068 0.00046 -0.00022 1.89194 A80 1.93328 -0.00051 0.00035 0.00003 0.00039 1.93367 A81 2.01078 -0.00010 -0.00209 0.00381 0.00160 2.01238 A82 1.89597 0.00092 0.00268 0.00159 0.00419 1.90016 A83 1.92215 -0.00067 0.00023 -0.00002 0.00026 1.92242 A84 1.86473 -0.00002 -0.00102 -0.00075 -0.00176 1.86297 A85 1.95103 -0.00006 -0.00054 0.00068 0.00016 1.95119 A86 1.89620 -0.00012 -0.00078 -0.00081 -0.00157 1.89463 A87 1.93129 -0.00002 -0.00055 -0.00073 -0.00130 1.92999 A88 1.87904 -0.00082 -0.00043 0.00118 0.00067 1.87971 A89 1.94984 -0.00001 -0.00109 -0.00010 -0.00113 1.94871 A90 1.94874 0.00049 0.00010 0.00015 0.00024 1.94898 A91 1.85643 0.00049 0.00137 -0.00135 0.00004 1.85648 A92 1.91179 -0.00004 -0.00014 -0.00025 -0.00036 1.91143 A93 1.91510 -0.00012 0.00024 0.00030 0.00052 1.91563 A94 1.88626 -0.00289 0.00067 -0.00025 0.00041 1.88668 A95 1.90994 0.00017 -0.00075 0.00108 0.00032 1.91026 A96 1.92597 0.00117 0.00076 -0.00157 -0.00081 1.92517 A97 1.95315 0.00113 -0.00004 -0.00032 -0.00037 1.95278 A98 1.91522 0.00040 -0.00068 -0.00028 -0.00096 1.91426 A99 1.87364 0.00008 0.00005 0.00132 0.00137 1.87502 A100 1.84624 0.00037 -0.00042 -0.00051 -0.00093 1.84531 A101 1.91512 0.00041 -0.00012 -0.00017 -0.00029 1.91483 A102 1.98747 0.00183 0.00096 0.00107 0.00203 1.98950 A103 1.89018 -0.00061 0.00041 0.00096 0.00137 1.89155 A104 1.86704 -0.00142 -0.00087 -0.00095 -0.00182 1.86521 A105 1.91307 0.00017 -0.00049 -0.00040 -0.00089 1.91217 A106 1.89013 -0.00042 0.00006 -0.00058 -0.00053 1.88960 A107 1.94519 0.00017 -0.00054 0.00032 -0.00022 1.94497 A108 1.95117 0.00127 0.00062 0.00036 0.00098 1.95215 A109 1.88797 -0.00037 -0.00088 -0.00105 -0.00193 1.88604 A110 1.94910 -0.00120 0.00004 -0.00053 -0.00049 1.94861 A111 1.89191 0.00026 0.00110 0.00012 0.00122 1.89313 A112 1.83310 -0.00016 -0.00032 0.00076 0.00044 1.83354 A113 1.92095 0.00085 -0.00219 -0.00362 -0.00588 1.91507 A114 1.87263 -0.00109 0.00172 0.00006 0.00183 1.87445 A115 1.92986 0.00014 0.00133 -0.00056 0.00076 1.93062 A116 1.92832 0.00032 0.00097 0.00242 0.00342 1.93174 A117 1.90100 -0.00037 -0.00331 0.00116 -0.00216 1.89885 A118 1.91112 0.00016 0.00161 0.00055 0.00214 1.91326 A119 1.92274 -0.00140 0.00411 0.00012 0.00416 1.92690 A120 1.91548 0.00025 -0.00387 0.00070 -0.00314 1.91235 A121 1.89830 0.00031 0.00009 -0.00118 -0.00107 1.89723 A122 1.97367 0.00134 -0.00041 0.00142 0.00106 1.97474 A123 1.90832 0.00061 -0.00255 -0.00232 -0.00487 1.90346 A124 1.84251 -0.00110 0.00252 0.00115 0.00366 1.84617 A125 1.84238 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-3.12849 0.00008 -0.00628 0.01154 0.00525 -3.12324 D230 -0.94627 -0.00010 -0.00750 0.02147 0.01398 -0.93229 D231 1.13107 0.00010 -0.00704 0.01206 0.00503 1.13610 D232 -1.08109 -0.00006 -0.00507 0.01233 0.00726 -1.07384 D233 1.10112 -0.00025 -0.00629 0.02226 0.01598 1.11711 D234 -3.10472 -0.00005 -0.00583 0.01284 0.00703 -3.09769 D235 1.52517 -0.00006 0.01692 0.03603 0.05293 1.57810 D236 -0.62938 0.00062 0.01477 0.03433 0.04912 -0.58026 D237 -2.71505 -0.00017 0.01649 0.03562 0.05211 -2.66294 D238 -0.99992 0.00078 -0.00118 -0.00015 -0.00133 -1.00124 D239 1.10724 -0.00034 -0.00275 -0.00216 -0.00491 1.10234 D240 -3.08375 0.00020 -0.00224 -0.00130 -0.00354 -3.08730 D241 2.93070 -0.00046 -0.00951 0.00814 -0.00137 2.92934 D242 0.84566 0.00082 -0.00920 0.01014 0.00094 0.84660 D243 -1.25426 0.00020 -0.00956 0.00882 -0.00073 -1.25499 D244 0.88110 -0.00026 0.00110 0.00031 0.00140 0.88250 D245 -1.29495 0.00044 0.00268 0.00137 0.00405 -1.29090 D246 2.91103 0.00004 0.00237 0.00236 0.00472 2.91575 D247 3.07032 0.00065 0.00308 0.00194 0.00502 3.07533 D248 0.89427 0.00136 0.00466 0.00300 0.00766 0.90193 D249 -1.18294 0.00096 0.00434 0.00399 0.00834 -1.17460 D250 -1.17649 -0.00054 0.00113 0.00017 0.00131 -1.17519 D251 2.93065 0.00017 0.00271 0.00124 0.00395 2.93459 D252 0.85344 -0.00023 0.00240 0.00222 0.00462 0.85806 D253 1.58619 -0.00169 -0.02695 -0.00921 -0.03616 1.55003 D254 -0.59728 -0.00116 -0.02745 -0.00996 -0.03740 -0.63468 D255 -2.62204 -0.00126 -0.02749 -0.00911 -0.03660 -2.65864 D256 1.85673 -0.00061 -0.00713 -0.08853 -0.09568 1.76104 D257 -0.28729 -0.00059 -0.00413 -0.09049 -0.09457 -0.38186 D258 -2.36911 -0.00108 -0.00460 -0.08892 -0.09355 -2.46266 D259 -3.01772 0.00039 -0.00885 0.00152 -0.00732 -3.02505 D260 -0.91583 -0.00071 -0.00915 0.00113 -0.00801 -0.92384 D261 1.18846 0.00064 -0.00947 0.00189 -0.00758 1.18087 D262 0.99516 0.00057 -0.00727 0.00914 0.00186 0.99703 D263 -3.12138 0.00049 -0.00805 0.00764 -0.00042 -3.12180 D264 -1.04422 0.00061 -0.00782 0.00703 -0.00079 -1.04501 Item Value Threshold Converged? Maximum Force 0.005711 0.002500 NO RMS Force 0.001003 0.001667 YES Maximum Displacement 0.321127 0.010000 NO RMS Displacement 0.066536 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103890 0.752887 1.597887 2 6 0 -0.719076 -0.554828 1.499743 3 8 0 0.850643 0.771777 0.365936 4 6 0 -0.781891 2.006496 1.725862 5 8 0 -1.955636 -0.559166 2.234835 6 6 0 -0.042146 -1.820091 2.034880 7 6 0 1.842038 1.737601 0.201390 8 6 0 -2.069063 1.803241 2.527995 9 8 0 -0.007454 3.045965 2.334878 10 6 0 -2.801154 0.548842 2.063634 11 8 0 1.335942 -1.891233 1.676114 12 8 0 2.828336 1.092677 -0.607541 13 6 0 1.329628 3.034217 -0.491064 14 8 0 -2.876359 2.976650 2.451972 15 8 0 -3.185276 0.776616 0.715633 16 6 0 1.759797 -3.166565 1.301934 17 6 0 4.027805 1.844090 -0.845559 18 6 0 2.442965 3.683075 -1.314648 19 8 0 0.207580 2.739133 -1.318985 20 6 0 -4.004082 -0.230205 0.095824 21 8 0 1.438946 -3.476993 -0.050886 22 6 0 3.276699 -3.267866 1.505691 23 6 0 3.807611 3.363651 -0.721979 24 6 0 5.177959 1.315028 0.007745 25 8 0 2.198566 5.080730 -1.368937 26 6 0 -3.696201 -0.206644 -1.413984 27 6 0 -5.489733 0.066271 0.355874 28 6 0 2.050940 -2.626243 -1.039693 29 6 0 3.970556 -2.339571 0.514609 30 8 0 3.610100 -2.952671 2.840886 31 8 0 4.761761 4.098527 -1.489540 32 8 0 5.632520 0.099155 -0.569257 33 8 0 -4.588066 -1.101930 -2.105814 34 6 0 -2.277774 -0.638162 -1.763615 35 6 0 -6.401056 -0.835188 -0.496734 36 8 0 -5.812974 -0.019245 1.740731 37 6 0 3.592037 -2.713083 -0.921931 38 6 0 1.590051 -3.108840 -2.400559 39 8 0 5.398551 -2.359156 0.750059 40 6 0 -5.955898 -0.837486 -1.961948 41 8 0 -1.992120 -1.875362 -1.131963 42 8 0 -7.766731 -0.481520 -0.363716 43 8 0 4.258264 -1.941808 -1.898142 44 8 0 0.246800 -2.658811 -2.651688 45 8 0 -6.345192 0.420044 -2.497408 46 1 0 0.798327 0.730309 2.449315 47 1 0 -0.941169 -0.708684 0.444698 48 1 0 -1.067634 2.293782 0.707077 49 1 0 -0.589870 -2.678595 1.634188 50 1 0 -0.123734 -1.829088 3.130432 51 1 0 2.273876 2.014273 1.178004 52 1 0 -1.823748 1.676386 3.587011 53 1 0 -0.632032 3.775710 2.490410 54 1 0 -3.682468 0.342596 2.675029 55 1 0 1.044157 3.732424 0.303897 56 1 0 -3.317361 2.936633 1.585101 57 1 0 1.249485 -3.941557 1.886464 58 1 0 4.289001 1.655557 -1.893783 59 1 0 2.410031 3.245102 -2.325204 60 1 0 -0.081470 3.591920 -1.682924 61 1 0 -3.729488 -1.214559 0.489269 62 1 0 3.560411 -4.308531 1.270138 63 1 0 3.839582 3.695378 0.328566 64 1 0 4.832083 1.173876 1.041010 65 1 0 6.004478 2.046550 0.032684 66 1 0 2.988453 5.470668 -1.781036 67 1 0 -3.845118 0.818378 -1.782105 68 1 0 -5.680553 1.109530 0.083166 69 1 0 1.743574 -1.582886 -0.895219 70 1 0 3.650536 -1.312669 0.712778 71 1 0 4.571771 -2.810653 2.841946 72 1 0 5.620964 4.062168 -1.042831 73 1 0 5.854753 -0.557054 0.120159 74 1 0 -2.207408 -0.722897 -2.857634 75 1 0 -1.584006 0.154207 -1.446133 76 1 0 -6.299735 -1.871998 -0.142343 77 1 0 -5.839790 -0.959694 1.983787 78 1 0 3.880077 -3.765442 -1.091602 79 1 0 1.637483 -4.205986 -2.427531 80 1 0 2.264456 -2.696583 -3.159453 81 1 0 5.778294 -3.062499 0.195793 82 1 0 -6.458343 -1.648314 -2.505660 83 1 0 -1.163413 -2.226822 -1.521200 84 1 0 -7.957418 0.192177 -1.034299 85 1 0 4.564401 -1.100656 -1.499050 86 1 0 -0.055443 -3.069243 -3.475343 87 1 0 -6.085006 0.426007 -3.433043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0989169 0.0476227 0.0409549 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6941.3900648993 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33596753 A.U. after 11 cycles Convg = 0.4657D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015556157 RMS 0.001600328 Step number 117 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.61D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00083 0.00178 0.00225 0.00261 0.00305 Eigenvalues --- 0.00333 0.00384 0.00422 0.00441 0.00454 Eigenvalues --- 0.00526 0.00563 0.00637 0.00669 0.00688 Eigenvalues --- 0.00748 0.00803 0.00945 0.01000 0.01023 Eigenvalues --- 0.01077 0.01158 0.01218 0.01274 0.01292 Eigenvalues --- 0.01363 0.01432 0.01497 0.01591 0.01669 Eigenvalues --- 0.02184 0.02407 0.02547 0.02639 0.02732 Eigenvalues --- 0.03000 0.03045 0.03070 0.03245 0.03412 Eigenvalues --- 0.03421 0.03798 0.04096 0.04293 0.04349 Eigenvalues --- 0.04452 0.04485 0.04581 0.04604 0.04631 Eigenvalues --- 0.04657 0.04746 0.04829 0.04886 0.04898 Eigenvalues --- 0.04944 0.04997 0.05087 0.05091 0.05160 Eigenvalues --- 0.05226 0.05280 0.05315 0.05462 0.05543 Eigenvalues --- 0.05580 0.05646 0.05733 0.05806 0.05893 Eigenvalues --- 0.05922 0.06002 0.06058 0.06114 0.06251 Eigenvalues --- 0.06300 0.06326 0.06493 0.06529 0.06698 Eigenvalues --- 0.06713 0.06819 0.06839 0.06911 0.06980 Eigenvalues --- 0.07091 0.07159 0.07194 0.07226 0.07323 Eigenvalues --- 0.07447 0.07530 0.07599 0.07808 0.08206 Eigenvalues --- 0.08415 0.08696 0.08926 0.09081 0.09129 Eigenvalues --- 0.09783 0.10198 0.10495 0.10800 0.10978 Eigenvalues --- 0.11162 0.11268 0.11302 0.11515 0.11588 Eigenvalues --- 0.11948 0.12538 0.13142 0.13556 0.13775 Eigenvalues --- 0.13832 0.13910 0.14397 0.14992 0.15302 Eigenvalues --- 0.15863 0.15981 0.16005 0.16032 0.16048 Eigenvalues --- 0.16136 0.16144 0.16178 0.16336 0.16409 Eigenvalues --- 0.16568 0.16683 0.16851 0.17016 0.17101 Eigenvalues --- 0.17489 0.17671 0.18008 0.18063 0.18620 Eigenvalues --- 0.18950 0.19036 0.19316 0.19667 0.19866 Eigenvalues --- 0.20059 0.20106 0.20346 0.20599 0.21129 Eigenvalues --- 0.21656 0.22135 0.22304 0.22430 0.23314 Eigenvalues --- 0.24070 0.24586 0.25075 0.25765 0.26151 Eigenvalues --- 0.26210 0.26259 0.26784 0.26901 0.27030 Eigenvalues --- 0.27137 0.27181 0.27290 0.27805 0.27848 Eigenvalues --- 0.28098 0.28269 0.28360 0.28826 0.29070 Eigenvalues --- 0.29653 0.31393 0.31707 0.33253 0.34015 Eigenvalues --- 0.34052 0.34186 0.34220 0.34249 0.34280 Eigenvalues --- 0.34286 0.34303 0.34320 0.34366 0.34380 Eigenvalues --- 0.34391 0.34418 0.34433 0.34440 0.34475 Eigenvalues --- 0.34501 0.34545 0.34577 0.34607 0.34628 Eigenvalues --- 0.34678 0.34720 0.34776 0.34814 0.34882 Eigenvalues --- 0.34914 0.35304 0.35922 0.37167 0.37629 Eigenvalues --- 0.37911 0.38237 0.38269 0.38571 0.38896 Eigenvalues --- 0.38995 0.39467 0.39723 0.40421 0.40794 Eigenvalues --- 0.40923 0.41077 0.41224 0.41429 0.41538 Eigenvalues --- 0.41861 0.42022 0.42203 0.42361 0.42880 Eigenvalues --- 0.43102 0.45097 0.45900 0.47344 0.49393 Eigenvalues --- 0.51015 0.51083 0.51160 0.51227 0.51266 Eigenvalues --- 0.51349 0.51394 0.51427 0.51449 0.51523 Eigenvalues --- 0.51851 0.52050 0.52438 0.59893 0.62016 Eigenvalues --- 0.70655 1.11506 1.91541 4.81562 14.61803 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.34783 -0.55800 0.28397 0.20704 -1.13331 DIIS coeff's: 0.85247 Cosine: 0.648 > 0.620 Length: 1.673 GDIIS step was calculated using 6 of the last 49 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.06293084 RMS(Int)= 0.00141790 Iteration 2 RMS(Cart)= 0.00466768 RMS(Int)= 0.00005672 Iteration 3 RMS(Cart)= 0.00001380 RMS(Int)= 0.00005620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005620 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92573 -0.00288 -0.00000 0.00136 0.00133 2.92706 R2 2.72258 -0.00165 -0.00339 0.00006 -0.00333 2.71926 R3 2.91074 -0.00050 -0.00167 0.00021 -0.00146 2.90929 R4 2.07671 0.00041 0.00095 -0.00012 0.00083 2.07754 R5 2.71849 -0.00060 0.00121 0.00037 0.00154 2.72003 R6 2.89412 -0.00152 0.00098 0.00070 0.00168 2.89580 R7 2.05808 0.00027 0.00098 0.00045 0.00143 2.05951 R8 2.63395 -0.00104 -0.00165 0.00096 -0.00069 2.63326 R9 2.89168 0.00003 -0.00062 -0.00065 -0.00123 2.89044 R10 2.70644 -0.00058 0.00125 -0.00018 0.00107 2.70751 R11 2.07191 0.00042 -0.00037 -0.00020 -0.00057 2.07133 R12 2.65363 0.00072 -0.00104 -0.00048 -0.00152 2.65211 R13 2.69437 -0.00088 -0.00301 0.00017 -0.00283 2.69154 R14 2.06801 0.00017 0.00124 0.00028 0.00153 2.06953 R15 2.07609 0.00005 -0.00033 -0.00016 -0.00050 2.07560 R16 2.70111 -0.00023 0.00074 0.00029 0.00093 2.70203 R17 2.94171 -0.00065 0.00145 -0.00039 0.00112 2.94283 R18 2.08454 -0.00037 -0.00023 0.00007 -0.00016 2.08438 R19 2.88151 0.00038 0.00024 -0.00028 -0.00001 2.88150 R20 2.69536 -0.00089 -0.00135 -0.00047 -0.00182 2.69354 R21 2.06818 0.00019 0.00028 0.00001 0.00029 2.06847 R22 1.83879 0.00029 -0.00093 -0.00044 -0.00136 1.83742 R23 2.68350 0.00187 0.00315 0.00012 0.00327 2.68678 R24 2.06409 -0.00048 -0.00049 0.00016 -0.00033 2.06376 R25 2.63624 -0.00028 0.00450 0.00028 0.00477 2.64102 R26 2.71227 -0.00119 -0.00242 0.00204 -0.00043 2.71184 R27 2.89000 0.00178 -0.00007 -0.00014 -0.00011 2.88990 R28 2.69345 0.00007 -0.00104 -0.00034 -0.00138 2.69207 R29 2.07091 0.00016 -0.00005 0.00014 0.00009 2.07100 R30 1.83950 -0.00008 0.00017 0.00006 0.00023 1.83973 R31 2.71772 0.00045 -0.00049 -0.00055 -0.00104 2.71668 R32 2.69207 -0.00298 -0.00186 -0.00038 -0.00223 2.68984 R33 2.89860 0.00019 0.00060 0.00066 0.00126 2.89986 R34 2.07242 -0.00013 -0.00007 -0.00002 -0.00009 2.07233 R35 2.91093 0.00044 0.00036 -0.00035 0.00002 2.91095 R36 2.88509 0.00106 -0.00168 0.00005 -0.00163 2.88346 R37 2.07228 0.00014 -0.00022 -0.00047 -0.00069 2.07159 R38 2.87558 0.00132 0.00095 -0.00055 0.00036 2.87594 R39 2.68322 0.00011 0.00022 -0.00020 0.00003 2.68325 R40 2.08224 -0.00016 -0.00035 0.00007 -0.00028 2.08196 R41 1.83532 -0.00004 0.00011 -0.00009 0.00002 1.83534 R42 2.91218 0.00093 -0.00012 -0.00048 -0.00059 2.91159 R43 2.90470 0.00126 0.00059 -0.00056 0.00002 2.90472 R44 2.06936 0.00041 0.00041 0.00013 0.00054 2.06990 R45 2.72281 -0.00113 0.00104 -0.00006 0.00100 2.72381 R46 2.88170 0.00232 0.00073 -0.00062 0.00009 2.88179 R47 2.66796 0.00019 0.00013 -0.00041 -0.00028 2.66768 R48 2.08638 0.00003 0.00052 -0.00025 0.00027 2.08666 R49 2.69880 0.00029 0.00171 0.00087 0.00258 2.70138 R50 2.08274 -0.00028 -0.00076 -0.00042 -0.00118 2.08156 R51 2.68441 0.00267 0.00218 0.00093 0.00311 2.68753 R52 2.07628 -0.00006 -0.00006 -0.00015 -0.00021 2.07607 R53 2.08631 -0.00064 -0.00076 -0.00067 -0.00144 2.08488 R54 1.83780 -0.00002 0.00024 0.00008 0.00032 1.83812 R55 2.72251 -0.00022 0.00031 0.00080 0.00112 2.72363 R56 2.87858 -0.00054 -0.00021 -0.00061 -0.00083 2.87775 R57 2.07729 -0.00003 0.00021 -0.00019 0.00002 2.07731 R58 2.90925 0.00003 0.00010 0.00044 0.00054 2.90978 R59 2.69220 -0.00025 -0.00111 0.00013 -0.00097 2.69122 R60 2.06937 0.00020 0.00054 0.00005 0.00060 2.06997 R61 2.92535 0.00006 -0.00077 0.00117 0.00040 2.92575 R62 2.86421 -0.00079 0.00001 0.00031 0.00032 2.86453 R63 2.07349 -0.00011 -0.00104 0.00052 -0.00053 2.07296 R64 2.89470 -0.00025 -0.00064 -0.00021 -0.00086 2.89384 R65 2.73521 0.00002 -0.00585 -0.00009 -0.00594 2.72926 R66 2.06682 -0.00016 -0.00029 0.00035 0.00006 2.06688 R67 1.83701 0.00018 0.00046 0.00002 0.00048 1.83749 R68 1.83128 -0.00017 -0.00077 -0.00021 -0.00099 1.83029 R69 1.84700 -0.00015 -0.00413 -0.00003 -0.00416 1.84284 R70 2.64669 -0.00069 -0.00137 0.00014 -0.00123 2.64546 R71 2.67998 -0.00097 -0.00174 -0.00015 -0.00189 2.67809 R72 2.07785 0.00031 0.00115 0.00008 0.00123 2.07908 R73 2.07866 -0.00010 -0.00055 0.00002 -0.00053 2.07813 R74 2.89383 0.00077 0.00047 0.00031 0.00078 2.89460 R75 2.67771 -0.00308 -0.00141 -0.00056 -0.00197 2.67574 R76 2.07942 -0.00075 -0.00053 -0.00050 -0.00103 2.07839 R77 1.83628 -0.00018 -0.00008 -0.00008 -0.00015 1.83613 R78 2.66693 -0.00019 0.00147 0.00033 0.00179 2.66872 R79 2.08660 0.00018 -0.00096 -0.00099 -0.00195 2.08465 R80 2.71879 -0.00202 -0.00298 -0.00018 -0.00316 2.71563 R81 2.07587 0.00036 0.00049 -0.00021 0.00028 2.07615 R82 2.07069 0.00024 0.00060 -0.00004 0.00056 2.07125 R83 1.83810 -0.00072 -0.00015 -0.00004 -0.00019 1.83791 R84 2.68557 0.00078 0.00260 0.00057 0.00316 2.68874 R85 2.07484 -0.00032 -0.00064 -0.00023 -0.00087 2.07397 R86 1.85327 -0.00109 -0.00037 0.00006 -0.00032 1.85295 R87 1.83207 0.00227 0.00115 0.00053 0.00168 1.83375 R88 1.85206 0.00056 -0.00075 0.00077 0.00002 1.85208 R89 1.83042 -0.00006 0.00020 0.00002 0.00022 1.83063 R90 1.83522 -0.00041 -0.00028 -0.00005 -0.00033 1.83489 A1 1.80532 -0.00332 0.00276 0.00141 0.00417 1.80949 A2 1.96820 0.00102 0.00302 0.00312 0.00613 1.97433 A3 1.94728 -0.00106 -0.00520 -0.00209 -0.00729 1.93999 A4 1.93739 0.00388 0.00002 0.00215 0.00217 1.93957 A5 1.91265 -0.00083 0.00074 -0.00199 -0.00127 1.91138 A6 1.89204 0.00023 -0.00128 -0.00249 -0.00376 1.88828 A7 2.01204 0.00005 -0.00518 0.00180 -0.00331 2.00873 A8 2.02719 -0.00961 -0.00970 -0.00692 -0.01657 2.01063 A9 1.86412 0.00215 0.00600 0.00195 0.00793 1.87204 A10 1.77103 0.00579 0.00110 0.00055 0.00177 1.77280 A11 1.89579 -0.00048 0.00307 -0.00073 0.00233 1.89812 A12 1.88801 0.00258 0.00533 0.00364 0.00891 1.89692 A13 2.06997 0.00341 0.00307 -0.00072 0.00236 2.07232 A14 2.00334 -0.00137 -0.00363 0.00003 -0.00356 1.99978 A15 1.89133 0.00025 -0.00215 -0.00115 -0.00329 1.88804 A16 1.86077 0.00068 0.00236 0.00045 0.00280 1.86357 A17 1.90536 0.00028 0.00118 0.00021 0.00138 1.90674 A18 1.87829 0.00033 0.00382 -0.00027 0.00353 1.88181 A19 1.92397 -0.00016 -0.00157 0.00079 -0.00078 1.92320 A20 2.04080 0.00028 0.00394 0.00351 0.00742 2.04822 A21 1.96115 -0.01362 0.00533 0.00391 0.00926 1.97041 A22 1.87439 0.00346 0.00133 0.00180 0.00318 1.87757 A23 1.89904 0.00288 0.00074 -0.00120 -0.00048 1.89856 A24 1.93102 0.00471 -0.00004 -0.00040 -0.00037 1.93065 A25 1.89895 0.00395 -0.00409 -0.00308 -0.00717 1.89177 A26 1.89814 -0.00114 -0.00368 -0.00112 -0.00479 1.89336 A27 1.81828 -0.00271 -0.00090 0.00041 -0.00058 1.81769 A28 1.97746 0.00390 0.00113 -0.00135 -0.00040 1.97706 A29 1.92594 -0.00131 -0.00001 0.00024 0.00027 1.92622 A30 1.92966 0.00085 0.00146 0.00055 0.00235 1.93201 A31 1.92206 -0.00022 -0.00102 -0.00004 -0.00117 1.92089 A32 1.88996 -0.00060 -0.00069 0.00020 -0.00048 1.88948 A33 1.93210 0.00071 -0.00141 -0.00204 -0.00343 1.92867 A34 1.91653 -0.00044 0.00104 0.00053 0.00154 1.91807 A35 1.91143 -0.00057 -0.00027 0.00095 0.00068 1.91211 A36 1.97013 -0.00033 -0.00206 -0.00049 -0.00255 1.96758 A37 1.88277 0.00013 0.00119 0.00073 0.00192 1.88469 A38 1.84814 0.00046 0.00167 0.00050 0.00218 1.85031 A39 1.83920 -0.00113 0.00394 -0.00066 0.00327 1.84248 A40 1.89958 -0.00169 0.00443 0.00121 0.00568 1.90527 A41 1.98796 0.00433 0.00075 0.00091 0.00166 1.98962 A42 1.84273 -0.00013 0.00034 -0.00000 0.00034 1.84306 A43 1.86189 -0.00257 -0.00458 -0.00249 -0.00710 1.85479 A44 1.95224 0.00060 0.00072 0.00045 0.00118 1.95342 A45 1.92131 -0.00043 -0.00146 0.00003 -0.00144 1.91986 A46 1.98971 0.01556 0.00368 0.00296 0.00663 1.99634 A47 2.02005 0.00060 0.00501 -0.00077 0.00449 2.02454 A48 1.93191 -0.00114 0.00003 0.00036 0.00091 1.93282 A49 1.92311 0.00012 0.00050 -0.00024 0.00012 1.92323 A50 1.86894 0.00025 0.00002 0.00014 -0.00001 1.86893 A51 1.92636 0.00090 0.00122 0.00020 0.00121 1.92757 A52 1.88596 0.00019 -0.00116 -0.00073 -0.00199 1.88397 A53 1.92645 -0.00034 -0.00069 0.00026 -0.00033 1.92612 A54 1.84426 -0.00063 -0.00216 -0.00028 -0.00243 1.84182 A55 2.03849 0.00459 0.00257 0.00131 0.00388 2.04236 A56 1.96653 0.00159 0.00323 0.00402 0.00723 1.97376 A57 1.90203 -0.00593 -0.00294 -0.00256 -0.00550 1.89653 A58 1.94088 0.00233 -0.00445 -0.00154 -0.00596 1.93492 A59 1.91186 0.00155 0.00040 0.00137 0.00183 1.91368 A60 1.82075 -0.00120 0.00155 -0.00232 -0.00079 1.81995 A61 1.92059 0.00204 0.00248 0.00115 0.00362 1.92420 A62 1.96458 -0.00014 -0.00042 -0.00019 -0.00038 1.96420 A63 1.93421 -0.00247 0.00096 0.00157 0.00245 1.93666 A64 1.84166 0.00084 0.00036 -0.00050 -0.00018 1.84148 A65 1.98744 0.00247 -0.00197 0.00121 -0.00087 1.98657 A66 1.85494 -0.00051 0.00002 -0.00106 -0.00106 1.85388 A67 1.87050 -0.00022 0.00128 -0.00141 -0.00008 1.87042 A68 1.93270 0.00034 -0.00108 -0.00005 -0.00079 1.93190 A69 1.88906 -0.00015 -0.00056 0.00020 -0.00059 1.88846 A70 1.87916 -0.00005 0.00103 -0.00004 0.00099 1.88015 A71 1.95614 0.00009 -0.00181 -0.00059 -0.00246 1.95368 A72 1.87609 -0.00028 0.00228 0.00008 0.00223 1.87832 A73 1.92948 0.00005 0.00027 0.00043 0.00076 1.93024 A74 1.84437 -0.00012 -0.00064 0.00044 -0.00020 1.84417 A75 1.87317 -0.00149 -0.00513 -0.00158 -0.00671 1.86646 A76 1.92021 0.00130 0.00469 0.00055 0.00524 1.92545 A77 1.90889 0.00019 0.00060 -0.00007 0.00052 1.90941 A78 1.93467 -0.00068 -0.00115 0.00060 -0.00057 1.93410 A79 1.89194 0.00126 0.00191 0.00052 0.00244 1.89437 A80 1.93367 -0.00060 -0.00105 -0.00007 -0.00112 1.93255 A81 2.01238 -0.00046 0.00475 0.00428 0.00918 2.02156 A82 1.90016 -0.00090 -0.00163 -0.00292 -0.00447 1.89569 A83 1.92242 0.00022 0.00163 0.00044 0.00206 1.92447 A84 1.86297 0.00026 0.00088 0.00088 0.00174 1.86471 A85 1.95119 -0.00014 -0.00083 0.00104 0.00018 1.95138 A86 1.89463 0.00087 0.00139 -0.00009 0.00127 1.89590 A87 1.92999 -0.00030 -0.00138 0.00058 -0.00079 1.92920 A88 1.87971 -0.00038 -0.00011 0.00058 0.00064 1.88035 A89 1.94871 -0.00008 -0.00320 -0.00264 -0.00599 1.94272 A90 1.94898 0.00030 0.00079 0.00166 0.00250 1.95149 A91 1.85648 0.00053 0.00499 0.00052 0.00547 1.86195 A92 1.91143 -0.00031 -0.00219 0.00009 -0.00217 1.90926 A93 1.91563 -0.00006 -0.00009 -0.00022 -0.00028 1.91535 A94 1.88668 0.00092 -0.00276 0.00198 -0.00078 1.88590 A95 1.91026 -0.00026 0.00211 0.00045 0.00256 1.91282 A96 1.92517 -0.00013 -0.00391 -0.00050 -0.00443 1.92074 A97 1.95278 -0.00045 -0.00192 0.00022 -0.00169 1.95109 A98 1.91426 -0.00047 0.00205 -0.00296 -0.00093 1.91333 A99 1.87502 0.00037 0.00437 0.00077 0.00515 1.88016 A100 1.84531 0.00038 -0.00196 -0.00154 -0.00350 1.84180 A101 1.91483 0.00031 0.00209 0.00058 0.00267 1.91750 A102 1.98950 0.00241 0.00187 -0.00174 0.00013 1.98963 A103 1.89155 -0.00089 -0.00021 0.00018 -0.00003 1.89152 A104 1.86521 -0.00155 -0.00053 0.00090 0.00037 1.86558 A105 1.91217 0.00028 -0.00189 -0.00016 -0.00205 1.91013 A106 1.88960 -0.00059 -0.00152 0.00027 -0.00126 1.88834 A107 1.94497 0.00014 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0.00597 0.00332 0.00928 -3.03960 D212 1.03555 -0.00057 0.01166 -0.00062 0.01106 1.04660 D213 -1.01775 0.00008 0.01158 0.00319 0.01477 -1.00298 D214 1.13107 0.00007 0.00391 0.00280 0.00671 1.13778 D215 -1.06768 -0.00059 0.00960 -0.00114 0.00848 -1.05920 D216 -3.12098 0.00007 0.00952 0.00267 0.01219 -3.10879 D217 1.35275 -0.00155 -0.02289 0.00020 -0.02273 1.33002 D218 -0.76222 -0.00093 -0.02291 -0.00073 -0.02367 -0.78589 D219 -2.83950 -0.00104 -0.02021 0.00040 -0.01985 -2.85935 D220 -2.84026 0.00001 -0.02073 -0.00087 -0.02157 -2.86183 D221 1.32796 0.00062 -0.02075 -0.00180 -0.02252 1.30544 D222 -0.74933 0.00052 -0.01805 -0.00067 -0.01869 -0.76802 D223 -0.74564 -0.00034 -0.02054 0.00037 -0.02017 -0.76581 D224 -2.86060 0.00027 -0.02056 -0.00056 -0.02112 -2.88172 D225 1.34530 0.00017 -0.01786 0.00057 -0.01729 1.32801 D226 1.00961 0.00023 0.00380 0.00997 0.01382 1.02343 D227 -3.08263 -0.00100 0.00421 0.01438 0.01864 -3.06399 D228 -1.01424 -0.00038 -0.00094 0.01083 0.00989 -1.00435 D229 -3.12324 0.00155 0.01159 0.00893 0.02054 -3.10269 D230 -0.93229 0.00032 0.01200 0.01334 0.02536 -0.90693 D231 1.13610 0.00094 0.00684 0.00979 0.01662 1.15271 D232 -1.07384 0.00053 0.00911 0.01105 0.02017 -1.05366 D233 1.11711 -0.00070 0.00952 0.01546 0.02499 1.14209 D234 -3.09769 -0.00008 0.00436 0.01191 0.01624 -3.08145 D235 1.57810 0.00021 -0.01802 0.03563 0.01761 1.59571 D236 -0.58026 0.00012 -0.02197 0.03927 0.01729 -0.56297 D237 -2.66294 0.00003 -0.01772 0.03734 0.01964 -2.64330 D238 -1.00124 0.00074 0.00137 0.00079 0.00217 -0.99907 D239 1.10234 -0.00022 -0.00332 0.00016 -0.00315 1.09919 D240 -3.08730 0.00019 -0.00134 0.00017 -0.00116 -3.08846 D241 2.92934 -0.00046 0.04243 0.00155 0.04398 2.97331 D242 0.84660 0.00063 0.04687 0.00103 0.04790 0.89450 D243 -1.25499 0.00032 0.04565 0.00015 0.04580 -1.20919 D244 0.88250 -0.00017 0.00698 0.00301 0.00998 0.89248 D245 -1.29090 0.00045 0.01056 0.00295 0.01351 -1.27739 D246 2.91575 0.00008 0.01044 0.00408 0.01452 2.93027 D247 3.07533 0.00057 0.01120 0.00421 0.01541 3.09075 D248 0.90193 0.00120 0.01479 0.00415 0.01894 0.92088 D249 -1.17460 0.00082 0.01467 0.00528 0.01995 -1.15465 D250 -1.17519 -0.00045 0.00666 0.00211 0.00877 -1.16642 D251 2.93459 0.00017 0.01025 0.00206 0.01231 2.94690 D252 0.85806 -0.00021 0.01013 0.00318 0.01331 0.87138 D253 1.55003 -0.00156 -0.05457 -0.01812 -0.07269 1.47734 D254 -0.63468 -0.00097 -0.05481 -0.01739 -0.07216 -0.70685 D255 -2.65864 -0.00115 -0.05469 -0.01715 -0.07187 -2.73051 D256 1.76104 -0.00129 -0.03438 -0.02171 -0.05607 1.70497 D257 -0.38186 -0.00073 -0.03207 -0.02453 -0.05657 -0.43843 D258 -2.46266 -0.00135 -0.03094 -0.02354 -0.05454 -2.51720 D259 -3.02505 0.00038 0.01253 0.02488 0.03741 -2.98763 D260 -0.92384 -0.00077 0.01144 0.02532 0.03676 -0.88708 D261 1.18087 0.00070 0.01243 0.02431 0.03674 1.21761 D262 0.99703 0.00047 0.02066 0.00269 0.02335 1.02038 D263 -3.12180 0.00055 0.01794 0.00295 0.02089 -3.10090 D264 -1.04501 0.00067 0.01805 0.00206 0.02011 -1.02489 Item Value Threshold Converged? Maximum Force 0.015556 0.002500 NO RMS Force 0.001600 0.001667 YES Maximum Displacement 0.329293 0.010000 NO RMS Displacement 0.061379 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096059 0.771336 1.599255 2 6 0 -0.715712 -0.545323 1.517761 3 8 0 0.858316 0.777164 0.378779 4 6 0 -0.792737 2.023982 1.704438 5 8 0 -1.960444 -0.540715 2.240557 6 6 0 -0.021761 -1.777307 2.108413 7 6 0 1.870454 1.722594 0.225573 8 6 0 -2.074920 1.828086 2.515100 9 8 0 -0.016896 3.074248 2.294175 10 6 0 -2.804143 0.566937 2.064741 11 8 0 1.340260 -1.891447 1.707787 12 8 0 2.862031 1.049697 -0.554469 13 6 0 1.395795 3.021857 -0.489779 14 8 0 -2.887783 2.995612 2.426865 15 8 0 -3.190753 0.790833 0.714977 16 6 0 1.705490 -3.164300 1.260972 17 6 0 4.078064 1.775163 -0.787524 18 6 0 2.528338 3.627843 -1.319711 19 8 0 0.267707 2.745030 -1.314532 20 6 0 -4.008817 -0.215369 0.094461 21 8 0 1.356633 -3.399970 -0.098745 22 6 0 3.220076 -3.332281 1.441584 23 6 0 3.880932 3.300602 -0.703656 24 6 0 5.205135 1.249855 0.096794 25 8 0 2.311537 5.028181 -1.410324 26 6 0 -3.707861 -0.170029 -1.415927 27 6 0 -5.495959 0.064983 0.363771 28 6 0 1.999570 -2.549220 -1.068502 29 6 0 3.932718 -2.382399 0.484808 30 8 0 3.581855 -3.092514 2.784886 31 8 0 4.862735 3.994589 -1.476924 32 8 0 5.643076 0.007363 -0.438939 33 8 0 -4.593075 -1.064303 -2.118750 34 6 0 -2.286439 -0.580368 -1.776797 35 6 0 -6.396538 -0.845539 -0.491134 36 8 0 -5.815445 -0.028910 1.748427 37 6 0 3.537100 -2.695815 -0.960980 38 6 0 1.518070 -2.983958 -2.438519 39 8 0 5.358416 -2.433815 0.709850 40 6 0 -5.962079 -0.818708 -1.959741 41 8 0 -1.985314 -1.823776 -1.167154 42 8 0 -7.769513 -0.529602 -0.349677 43 8 0 4.236211 -1.919279 -1.911044 44 8 0 0.182010 -2.505721 -2.665114 45 8 0 -6.368407 0.447369 -2.466059 46 1 0 0.780420 0.762868 2.459621 47 1 0 -0.922923 -0.732784 0.464344 48 1 0 -1.080395 2.294524 0.681941 49 1 0 -0.590910 -2.659157 1.795742 50 1 0 -0.056264 -1.711186 3.204238 51 1 0 2.287074 2.001508 1.208048 52 1 0 -1.824684 1.713697 3.574542 53 1 0 -0.636743 3.810544 2.432266 54 1 0 -3.685526 0.364899 2.677129 55 1 0 1.128616 3.740993 0.292849 56 1 0 -3.337158 2.935832 1.565311 57 1 0 1.168392 -3.942304 1.816702 58 1 0 4.354048 1.558733 -1.826141 59 1 0 2.496386 3.165270 -2.319115 60 1 0 -0.001268 3.600803 -1.686785 61 1 0 -3.724872 -1.201801 0.476705 62 1 0 3.463306 -4.370353 1.154309 63 1 0 3.905211 3.659803 0.337363 64 1 0 4.844765 1.144433 1.129250 65 1 0 6.044280 1.966069 0.105402 66 1 0 3.114053 5.389668 -1.824352 67 1 0 -3.868903 0.857886 -1.770671 68 1 0 -5.698567 1.107554 0.095709 69 1 0 1.730821 -1.499716 -0.896327 70 1 0 3.630869 -1.357852 0.720340 71 1 0 4.545515 -2.963389 2.772107 72 1 0 5.673463 4.076512 -0.953380 73 1 0 5.865831 -0.622759 0.271214 74 1 0 -2.223064 -0.645720 -2.873224 75 1 0 -1.599708 0.214077 -1.450299 76 1 0 -6.273377 -1.883084 -0.147667 77 1 0 -5.851387 -0.970740 1.984533 78 1 0 3.788205 -3.749343 -1.170657 79 1 0 1.548124 -4.080669 -2.496458 80 1 0 2.195149 -2.562713 -3.190488 81 1 0 5.725866 -3.111089 0.116389 82 1 0 -6.461800 -1.622965 -2.514675 83 1 0 -1.133317 -2.140034 -1.535308 84 1 0 -7.956896 0.193001 -0.969647 85 1 0 4.528823 -1.083166 -1.491705 86 1 0 -0.146924 -2.913657 -3.479869 87 1 0 -6.134793 0.469805 -3.408253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1000858 0.0475227 0.0410372 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6950.7261212865 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33628850 A.U. after 11 cycles Convg = 0.4012D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.032286244 RMS 0.003008362 Step number 118 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.68D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00081 0.00168 0.00233 0.00238 0.00280 Eigenvalues --- 0.00314 0.00367 0.00426 0.00452 0.00465 Eigenvalues --- 0.00504 0.00551 0.00653 0.00685 0.00690 Eigenvalues --- 0.00756 0.00813 0.00949 0.01001 0.01036 Eigenvalues --- 0.01069 0.01158 0.01207 0.01265 0.01282 Eigenvalues --- 0.01355 0.01434 0.01534 0.01605 0.01655 Eigenvalues --- 0.02161 0.02415 0.02555 0.02664 0.02739 Eigenvalues --- 0.03021 0.03043 0.03070 0.03238 0.03416 Eigenvalues --- 0.03440 0.03792 0.04125 0.04291 0.04358 Eigenvalues --- 0.04460 0.04504 0.04579 0.04612 0.04638 Eigenvalues --- 0.04654 0.04742 0.04831 0.04889 0.04910 Eigenvalues --- 0.04946 0.04999 0.05084 0.05095 0.05184 Eigenvalues --- 0.05228 0.05282 0.05338 0.05465 0.05567 Eigenvalues --- 0.05585 0.05664 0.05745 0.05816 0.05901 Eigenvalues --- 0.05927 0.06007 0.06063 0.06127 0.06246 Eigenvalues --- 0.06290 0.06322 0.06496 0.06523 0.06684 Eigenvalues --- 0.06712 0.06792 0.06830 0.06901 0.06978 Eigenvalues --- 0.07100 0.07144 0.07177 0.07191 0.07317 Eigenvalues --- 0.07427 0.07526 0.07625 0.07799 0.08167 Eigenvalues --- 0.08451 0.08675 0.08873 0.09075 0.09278 Eigenvalues --- 0.09743 0.10196 0.10490 0.10789 0.10963 Eigenvalues --- 0.11167 0.11268 0.11321 0.11519 0.11601 Eigenvalues --- 0.11959 0.12488 0.13039 0.13564 0.13777 Eigenvalues --- 0.13855 0.13959 0.14447 0.14997 0.15323 Eigenvalues --- 0.15865 0.15970 0.16001 0.16031 0.16056 Eigenvalues --- 0.16134 0.16151 0.16178 0.16347 0.16377 Eigenvalues --- 0.16551 0.16668 0.16856 0.16987 0.17101 Eigenvalues --- 0.17455 0.17658 0.18001 0.18105 0.18596 Eigenvalues --- 0.18943 0.19052 0.19604 0.19667 0.19911 Eigenvalues --- 0.20087 0.20150 0.20352 0.20794 0.21144 Eigenvalues --- 0.21645 0.22215 0.22297 0.22409 0.23319 Eigenvalues --- 0.23955 0.24586 0.24946 0.25746 0.26108 Eigenvalues --- 0.26205 0.26240 0.26794 0.26860 0.27051 Eigenvalues --- 0.27139 0.27193 0.27293 0.27791 0.27829 Eigenvalues --- 0.28070 0.28265 0.28377 0.28790 0.29057 Eigenvalues --- 0.29661 0.31384 0.31415 0.33472 0.33968 Eigenvalues --- 0.34065 0.34190 0.34225 0.34267 0.34276 Eigenvalues --- 0.34299 0.34305 0.34324 0.34368 0.34382 Eigenvalues --- 0.34403 0.34419 0.34435 0.34458 0.34477 Eigenvalues --- 0.34524 0.34545 0.34580 0.34608 0.34628 Eigenvalues --- 0.34690 0.34725 0.34785 0.34827 0.34905 Eigenvalues --- 0.34922 0.35322 0.35857 0.37302 0.37679 Eigenvalues --- 0.37967 0.38165 0.38446 0.38590 0.38911 Eigenvalues --- 0.39002 0.39410 0.39910 0.40440 0.40813 Eigenvalues --- 0.41000 0.41092 0.41253 0.41439 0.41846 Eigenvalues --- 0.41969 0.42109 0.42223 0.42411 0.43061 Eigenvalues --- 0.43195 0.45355 0.45837 0.46940 0.49396 Eigenvalues --- 0.51021 0.51086 0.51146 0.51227 0.51268 Eigenvalues --- 0.51339 0.51396 0.51433 0.51447 0.51506 Eigenvalues --- 0.51961 0.52108 0.52432 0.59809 0.64230 Eigenvalues --- 0.69389 1.04025 2.01282 6.58652 13.39321 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.506 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.97314 1.17345 -1.60473 0.49812 -0.12240 DIIS coeff's: 0.08242 Cosine: 0.926 > 0.620 Length: 0.647 GDIIS step was calculated using 6 of the last 50 vectors. Iteration 1 RMS(Cart)= 0.07174521 RMS(Int)= 0.00101982 Iteration 2 RMS(Cart)= 0.00318201 RMS(Int)= 0.00002407 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00002398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002398 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92706 0.00175 -0.00039 0.00228 0.00184 2.92891 R2 2.71926 0.00076 0.00134 -0.00168 -0.00034 2.71892 R3 2.90929 -0.00025 0.00233 -0.00187 0.00045 2.90974 R4 2.07754 0.00041 -0.00037 0.00034 -0.00003 2.07751 R5 2.72003 0.00330 -0.00034 -0.00050 -0.00088 2.71915 R6 2.89580 0.00372 -0.00029 -0.00019 -0.00048 2.89532 R7 2.05951 0.00047 -0.00122 0.00069 -0.00053 2.05898 R8 2.63326 0.00089 -0.00147 -0.00129 -0.00276 2.63051 R9 2.89044 -0.00089 -0.00071 -0.00029 -0.00096 2.88948 R10 2.70751 -0.00091 0.00189 0.00094 0.00283 2.71034 R11 2.07133 0.00045 -0.00033 -0.00023 -0.00057 2.07077 R12 2.65211 0.00233 -0.00054 -0.00199 -0.00252 2.64959 R13 2.69154 0.00364 0.00223 0.00013 0.00236 2.69389 R14 2.06953 -0.00022 -0.00015 -0.00011 -0.00026 2.06927 R15 2.07560 0.00016 0.00039 0.00005 0.00044 2.07604 R16 2.70203 0.00134 0.00223 -0.00014 0.00207 2.70410 R17 2.94283 -0.00021 -0.00097 0.00177 0.00081 2.94364 R18 2.08438 -0.00034 -0.00003 -0.00034 -0.00037 2.08401 R19 2.88150 -0.00143 0.00017 -0.00020 0.00001 2.88151 R20 2.69354 -0.00038 -0.00153 0.00027 -0.00126 2.69228 R21 2.06847 0.00015 -0.00001 0.00032 0.00032 2.06879 R22 1.83742 0.00079 -0.00110 0.00037 -0.00073 1.83669 R23 2.68678 0.00028 0.00128 0.00213 0.00341 2.69019 R24 2.06376 -0.00037 -0.00015 0.00001 -0.00013 2.06363 R25 2.64102 0.00358 0.00283 0.00191 0.00474 2.64576 R26 2.71184 0.00197 0.00074 -0.00046 0.00027 2.71211 R27 2.88990 -0.00031 0.00167 -0.00139 0.00029 2.89019 R28 2.69207 0.00020 0.00069 -0.00024 0.00045 2.69252 R29 2.07100 0.00027 -0.00068 0.00057 -0.00011 2.07088 R30 1.83973 -0.00010 -0.00002 -0.00002 -0.00003 1.83970 R31 2.71668 0.00073 0.00044 -0.00168 -0.00123 2.71545 R32 2.68984 -0.00017 0.00135 -0.00301 -0.00164 2.68820 R33 2.89986 0.00044 -0.00152 -0.00101 -0.00254 2.89732 R34 2.07233 -0.00028 0.00011 -0.00041 -0.00030 2.07203 R35 2.91095 -0.00085 0.00097 -0.00163 -0.00067 2.91028 R36 2.88346 -0.00233 -0.00195 -0.00053 -0.00248 2.88098 R37 2.07159 0.00037 0.00031 -0.00025 0.00006 2.07165 R38 2.87594 0.00026 0.00018 -0.00023 -0.00005 2.87589 R39 2.68325 0.00005 0.00043 -0.00024 0.00019 2.68344 R40 2.08196 -0.00006 -0.00015 0.00004 -0.00011 2.08186 R41 1.83534 -0.00004 -0.00019 -0.00001 -0.00019 1.83515 R42 2.91159 -0.00168 -0.00027 0.00024 -0.00003 2.91156 R43 2.90472 0.00119 0.00146 0.00062 0.00208 2.90680 R44 2.06990 0.00023 0.00006 0.00035 0.00041 2.07031 R45 2.72381 0.00425 -0.00019 -0.00025 -0.00044 2.72337 R46 2.88179 -0.00476 -0.00068 -0.00047 -0.00115 2.88064 R47 2.66768 0.00034 -0.00007 0.00082 0.00075 2.66844 R48 2.08666 -0.00004 0.00048 0.00024 0.00071 2.08737 R49 2.70138 0.00033 -0.00026 0.00265 0.00238 2.70376 R50 2.08156 -0.00023 -0.00048 -0.00076 -0.00124 2.08032 R51 2.68753 -0.00010 0.00041 0.00249 0.00290 2.69042 R52 2.07607 0.00013 -0.00002 -0.00013 -0.00015 2.07593 R53 2.08488 -0.00032 -0.00039 -0.00096 -0.00135 2.08353 R54 1.83812 0.00000 0.00020 0.00020 0.00039 1.83851 R55 2.72363 -0.00061 0.00134 0.00021 0.00155 2.72518 R56 2.87775 -0.00363 0.00040 -0.00006 0.00034 2.87809 R57 2.07731 -0.00001 -0.00009 -0.00015 -0.00024 2.07707 R58 2.90978 0.00004 -0.00004 -0.00007 -0.00011 2.90967 R59 2.69122 0.00005 -0.00171 -0.00065 -0.00237 2.68886 R60 2.06997 0.00016 0.00027 0.00012 0.00038 2.07035 R61 2.92575 0.00134 -0.00054 -0.00059 -0.00112 2.92464 R62 2.86453 -0.00007 0.00033 -0.00032 0.00002 2.86455 R63 2.07296 -0.00005 0.00095 -0.00019 0.00075 2.07371 R64 2.89384 -0.00263 0.00176 -0.00112 0.00063 2.89447 R65 2.72926 0.00080 -0.00045 -0.00045 -0.00090 2.72837 R66 2.06688 -0.00032 0.00036 0.00053 0.00089 2.06777 R67 1.83749 0.00007 0.00006 -0.00001 0.00005 1.83754 R68 1.83029 -0.00007 -0.00021 -0.00078 -0.00099 1.82930 R69 1.84284 -0.00013 0.00174 -0.00078 0.00096 1.84380 R70 2.64546 -0.00054 -0.00183 -0.00053 -0.00236 2.64311 R71 2.67809 -0.00192 -0.00023 -0.00137 -0.00160 2.67649 R72 2.07908 0.00025 0.00019 0.00094 0.00113 2.08021 R73 2.07813 0.00005 -0.00011 0.00005 -0.00005 2.07808 R74 2.89460 0.00080 -0.00040 0.00061 0.00021 2.89481 R75 2.67574 -0.00215 -0.00066 -0.00134 -0.00199 2.67375 R76 2.07839 -0.00057 -0.00004 -0.00047 -0.00051 2.07788 R77 1.83613 -0.00019 -0.00002 -0.00007 -0.00009 1.83604 R78 2.66872 -0.00118 -0.00017 0.00088 0.00071 2.66943 R79 2.08465 0.00051 -0.00255 0.00024 -0.00231 2.08234 R80 2.71563 -0.00370 -0.00165 -0.00310 -0.00475 2.71088 R81 2.07615 0.00024 -0.00002 0.00066 0.00064 2.07679 R82 2.07125 0.00011 0.00016 0.00069 0.00085 2.07210 R83 1.83791 -0.00082 -0.00009 -0.00010 -0.00020 1.83772 R84 2.68874 0.00010 0.00280 0.00072 0.00352 2.69226 R85 2.07397 -0.00020 -0.00038 -0.00038 -0.00077 2.07320 R86 1.85295 -0.00123 -0.00061 -0.00085 -0.00146 1.85149 R87 1.83375 0.00171 0.00065 0.00127 0.00192 1.83567 R88 1.85208 0.00014 0.00029 -0.00006 0.00023 1.85230 R89 1.83063 -0.00008 0.00014 -0.00031 -0.00017 1.83046 R90 1.83489 -0.00036 -0.00006 -0.00042 -0.00048 1.83441 A1 1.80949 0.00367 -0.00371 -0.00031 -0.00397 1.80553 A2 1.97433 0.00016 0.00063 0.00129 0.00184 1.97618 A3 1.93999 0.00082 0.00172 -0.00192 -0.00020 1.93980 A4 1.93957 -0.00653 -0.00049 0.00099 0.00055 1.94011 A5 1.91138 0.00414 0.00068 0.00009 0.00073 1.91212 A6 1.88828 -0.00195 0.00102 -0.00016 0.00089 1.88917 A7 2.00873 -0.00108 0.00306 -0.00016 0.00288 2.01162 A8 2.01063 0.00877 0.00301 -0.00557 -0.00252 2.00811 A9 1.87204 -0.00488 -0.00514 0.00190 -0.00326 1.86878 A10 1.77280 -0.01040 0.00320 0.00194 0.00526 1.77807 A11 1.89812 0.00380 -0.00118 0.00015 -0.00101 1.89710 A12 1.89692 0.00423 -0.00313 0.00198 -0.00122 1.89570 A13 2.07232 -0.00139 0.00128 0.00093 0.00221 2.07453 A14 1.99978 -0.00073 0.00313 -0.00155 0.00156 2.00135 A15 1.88804 -0.00069 -0.00211 0.00079 -0.00132 1.88672 A16 1.86357 0.00142 -0.00108 0.00132 0.00024 1.86380 A17 1.90674 -0.00081 0.00170 0.00060 0.00233 1.90906 A18 1.88181 0.00101 -0.00133 -0.00136 -0.00270 1.87911 A19 1.92320 -0.00014 -0.00044 0.00024 -0.00020 1.92299 A20 2.04822 0.00246 -0.00022 0.00163 0.00132 2.04954 A21 1.97041 0.03229 -0.00987 -0.00673 -0.01659 1.95382 A22 1.87757 -0.00696 0.00124 0.00383 0.00509 1.88265 A23 1.89856 -0.01003 0.00227 0.00016 0.00240 1.90096 A24 1.93065 -0.00504 0.00151 0.00364 0.00520 1.93585 A25 1.89177 -0.01399 0.00356 0.00064 0.00418 1.89596 A26 1.89336 0.00293 0.00159 -0.00145 0.00012 1.89347 A27 1.81769 0.00477 0.00228 -0.00059 0.00166 1.81936 A28 1.97706 -0.00455 0.00183 -0.00206 -0.00026 1.97679 A29 1.92622 0.00114 -0.00010 0.00035 0.00026 1.92647 A30 1.93201 -0.00249 -0.00225 0.00405 0.00186 1.93387 A31 1.92089 0.00253 -0.00056 -0.00122 -0.00180 1.91909 A32 1.88948 -0.00108 -0.00115 -0.00050 -0.00165 1.88783 A33 1.92867 0.00254 -0.00107 -0.00345 -0.00451 1.92415 A34 1.91807 -0.00006 0.00173 -0.00110 0.00061 1.91868 A35 1.91211 -0.00202 0.00066 0.00060 0.00127 1.91338 A36 1.96758 -0.00192 -0.00116 0.00061 -0.00055 1.96703 A37 1.88469 0.00058 -0.00028 0.00095 0.00067 1.88536 A38 1.85031 0.00075 0.00018 0.00272 0.00290 1.85321 A39 1.84248 -0.00169 0.00583 -0.00124 0.00459 1.84707 A40 1.90527 -0.00195 -0.00069 0.00219 0.00152 1.90679 A41 1.98962 0.00475 0.00042 0.00133 0.00176 1.99137 A42 1.84306 0.00132 0.00204 -0.00084 0.00118 1.84425 A43 1.85479 -0.00136 -0.00048 -0.00409 -0.00459 1.85019 A44 1.95342 -0.00023 -0.00102 0.00245 0.00143 1.95485 A45 1.91986 -0.00250 -0.00031 -0.00080 -0.00112 1.91875 A46 1.99634 0.00560 -0.02216 0.00508 -0.01708 1.97926 A47 2.02454 0.00100 -0.00277 0.00513 0.00240 2.02695 A48 1.93282 0.00121 0.00092 0.00071 0.00173 1.93455 A49 1.92323 -0.00048 -0.00141 0.00111 -0.00034 1.92289 A50 1.86893 -0.00054 -0.00016 -0.00140 -0.00160 1.86734 A51 1.92757 0.00041 0.00135 0.00112 0.00243 1.93000 A52 1.88397 -0.00069 -0.00201 -0.00113 -0.00316 1.88082 A53 1.92612 0.00006 0.00127 -0.00053 0.00076 1.92689 A54 1.84182 -0.00042 -0.00073 0.00069 -0.00004 1.84178 A55 2.04236 -0.00039 -0.00112 0.00178 0.00066 2.04303 A56 1.97376 0.00516 -0.00506 -0.00208 -0.00715 1.96661 A57 1.89653 -0.00079 0.00788 0.00010 0.00799 1.90452 A58 1.93492 -0.00099 -0.00330 -0.00033 -0.00364 1.93129 A59 1.91368 -0.00186 0.00313 0.00035 0.00337 1.91705 A60 1.81995 0.00288 -0.00033 0.00231 0.00198 1.82194 A61 1.92420 -0.00455 -0.00272 -0.00029 -0.00296 1.92125 A62 1.96420 -0.00012 0.00082 0.00022 0.00109 1.96529 A63 1.93666 -0.00274 -0.00387 0.00320 -0.00069 1.93597 A64 1.84148 0.00151 0.00349 0.00009 0.00357 1.84505 A65 1.98657 0.00464 0.00085 -0.00207 -0.00124 1.98533 A66 1.85388 -0.00173 -0.00062 -0.00198 -0.00261 1.85127 A67 1.87042 -0.00184 -0.00031 0.00045 0.00014 1.87057 A68 1.93190 0.00056 0.00139 -0.00174 -0.00028 1.93162 A69 1.88846 -0.00034 0.00038 0.00132 0.00166 1.89013 A70 1.88015 0.00006 0.00007 -0.00036 -0.00030 1.87985 A71 1.95368 0.00013 -0.00150 0.00012 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-1.20154 0.00017 0.00035 0.00517 0.00553 -1.19601 D161 0.99315 -0.00006 0.00053 0.00618 0.00672 0.99987 D162 3.00401 0.00007 0.00037 0.00540 0.00577 3.00977 D163 1.02087 0.00016 0.01070 0.00793 0.01860 1.03947 D164 3.11947 -0.00402 0.01206 0.01082 0.02287 -3.14084 D165 -1.07563 -0.00161 0.01560 0.00829 0.02387 -1.05176 D166 -1.03593 -0.00100 0.00997 0.00477 0.01480 -1.02113 D167 3.05708 -0.00180 0.00761 0.00790 0.01554 3.07262 D168 1.04396 -0.00061 0.00563 0.00597 0.01163 1.05559 D169 3.11975 -0.00029 0.00627 0.00476 0.01107 3.13082 D170 0.92958 -0.00110 0.00391 0.00789 0.01181 0.94138 D171 -1.08354 0.00009 0.00194 0.00596 0.00790 -1.07564 D172 0.98615 0.00016 0.00904 0.00420 0.01327 0.99942 D173 -1.20402 -0.00064 0.00668 0.00733 0.01400 -1.19002 D174 3.06604 0.00055 0.00471 0.00540 0.01010 3.07614 D175 -2.86587 -0.00178 -0.02223 -0.01550 -0.03771 -2.90358 D176 -0.75499 0.00112 -0.01607 -0.01400 -0.03009 -0.78509 D177 1.35942 -0.00002 -0.01915 -0.01488 -0.03403 1.32540 D178 -1.44395 -0.00080 -0.02844 -0.10236 -0.13080 -1.57475 D179 2.79241 0.00075 -0.02906 -0.10201 -0.13107 2.66134 D180 0.72573 -0.00018 -0.02833 -0.10459 -0.13291 0.59282 D181 -2.48325 0.00150 0.00873 0.03247 0.04121 -2.44205 D182 -0.37703 0.00017 0.00909 0.03619 0.04528 -0.33175 D183 1.70661 0.00280 0.01078 0.03635 0.04713 1.75374 D184 1.01639 0.00068 0.00073 -0.00396 -0.00323 1.01316 D185 -3.09965 -0.00175 0.00196 -0.00352 -0.00156 -3.10122 D186 -1.05848 -0.00023 -0.00038 -0.00375 -0.00412 -1.06261 D187 0.89129 0.00006 -0.00709 0.00074 -0.00635 0.88494 D188 3.00804 -0.00068 -0.00836 -0.00039 -0.00875 2.99930 D189 -1.24518 0.00009 -0.00820 -0.00108 -0.00928 -1.25446 D190 -1.23092 0.00040 -0.00673 -0.00010 -0.00684 -1.23776 D191 0.88584 -0.00034 -0.00801 -0.00123 -0.00923 0.87660 D192 2.91580 0.00042 -0.00784 -0.00193 -0.00977 2.90603 D193 2.99675 0.00035 -0.00436 0.00083 -0.00353 2.99322 D194 -1.16968 -0.00039 -0.00563 -0.00030 -0.00593 -1.17561 D195 0.86028 0.00038 -0.00547 -0.00099 -0.00646 0.85382 D196 -0.86148 -0.00011 -0.00093 -0.00892 -0.00984 -0.87132 D197 -3.05203 0.00047 -0.00122 -0.00709 -0.00830 -3.06032 D198 1.17507 0.00052 0.00030 -0.00762 -0.00732 1.16776 D199 -3.05962 -0.00077 -0.00180 -0.01018 -0.01197 -3.07159 D200 1.03302 -0.00019 -0.00209 -0.00836 -0.01044 1.02259 D201 -1.02306 -0.00013 -0.00057 -0.00888 -0.00945 -1.03252 D202 1.21040 -0.00028 -0.00283 -0.01095 -0.01378 1.19661 D203 -0.98014 0.00030 -0.00312 -0.00912 -0.01225 -0.99239 D204 -3.03623 0.00035 -0.00161 -0.00965 -0.01126 -3.04749 D205 -1.32537 -0.00027 -0.01018 0.00856 -0.00162 -1.32699 D206 0.86409 0.00006 -0.00980 0.00663 -0.00317 0.86092 D207 2.91509 -0.00025 -0.00843 0.00925 0.00082 2.91591 D208 -0.97593 -0.00086 -0.01552 -0.00567 -0.02116 -0.99709 D209 3.11028 -0.00095 -0.01566 -0.00448 -0.02010 3.09018 D210 1.06069 -0.00066 -0.01144 -0.00547 -0.01692 1.04377 D211 -3.03960 -0.00062 -0.01561 -0.00657 -0.02216 -3.06177 D212 1.04660 -0.00072 -0.01576 -0.00537 -0.02110 1.02550 D213 -1.00298 -0.00042 -0.01153 -0.00637 -0.01792 -1.02090 D214 1.13778 -0.00004 -0.01932 -0.00692 -0.02624 1.11154 D215 -1.05920 -0.00014 -0.01947 -0.00572 -0.02518 -1.08438 D216 -3.10879 0.00016 -0.01524 -0.00672 -0.02200 -3.13078 D217 1.33002 0.00084 0.01830 -0.00245 0.01587 1.34589 D218 -0.78589 0.00070 0.01743 -0.00217 0.01528 -0.77062 D219 -2.85935 0.00096 0.01950 -0.00083 0.01869 -2.84066 D220 -2.86183 0.00002 0.01387 -0.00299 0.01086 -2.85097 D221 1.30544 -0.00011 0.01299 -0.00271 0.01027 1.31571 D222 -0.76802 0.00014 0.01507 -0.00137 0.01368 -0.75434 D223 -0.76581 -0.00059 0.01579 -0.00082 0.01497 -0.75084 D224 -2.88172 -0.00072 0.01491 -0.00054 0.01437 -2.86735 D225 1.32801 -0.00047 0.01699 0.00080 0.01778 1.34579 D226 1.02343 -0.00114 0.00746 -0.00185 0.00560 1.02903 D227 -3.06399 -0.00001 0.01832 -0.00299 0.01534 -3.04865 D228 -1.00435 -0.00010 0.00753 -0.00176 0.00577 -0.99858 D229 -3.10269 -0.00205 0.00804 -0.00451 0.00352 -3.09917 D230 -0.90693 -0.00092 0.01890 -0.00566 0.01326 -0.89367 D231 1.15271 -0.00101 0.00811 -0.00443 0.00369 1.15640 D232 -1.05366 -0.00105 0.00988 -0.00246 0.00742 -1.04625 D233 1.14209 0.00008 0.02074 -0.00360 0.01716 1.15925 D234 -3.08145 -0.00001 0.00995 -0.00237 0.00759 -3.07386 D235 1.59571 -0.00004 0.04993 0.00578 0.05567 1.65138 D236 -0.56297 0.00153 0.04646 0.00901 0.05550 -0.50747 D237 -2.64330 -0.00048 0.04911 0.00701 0.05613 -2.58717 D238 -0.99907 0.00015 -0.00147 -0.00176 -0.00321 -1.00229 D239 1.09919 -0.00034 -0.00514 -0.00455 -0.00968 1.08950 D240 -3.08846 0.00007 -0.00374 -0.00371 -0.00745 -3.09590 D241 2.97331 -0.00083 0.00386 0.02200 0.02586 2.99917 D242 0.89450 0.00108 0.00665 0.02577 0.03242 0.92692 D243 -1.20919 -0.00110 0.00483 0.02347 0.02829 -1.18090 D244 0.89248 0.00007 0.00156 0.00927 0.01084 0.90332 D245 -1.27739 0.00041 0.00406 0.01114 0.01519 -1.26220 D246 2.93027 -0.00006 0.00500 0.01099 0.01599 2.94626 D247 3.09075 0.00059 0.00494 0.01061 0.01556 3.10630 D248 0.92088 0.00093 0.00743 0.01248 0.01991 0.94079 D249 -1.15465 0.00046 0.00837 0.01233 0.02071 -1.13394 D250 -1.16642 -0.00010 0.00156 0.01021 0.01178 -1.15464 D251 2.94690 0.00023 0.00406 0.01207 0.01613 2.96303 D252 0.87138 -0.00024 0.00500 0.01193 0.01693 0.88830 D253 1.47734 -0.00110 -0.03234 -0.03267 -0.06501 1.41233 D254 -0.70685 -0.00081 -0.03337 -0.03019 -0.06353 -0.77038 D255 -2.73051 -0.00088 -0.03256 -0.03216 -0.06474 -2.79525 D256 1.70497 0.00098 -0.11177 0.01650 -0.09527 1.60970 D257 -0.43843 -0.00005 -0.11204 0.01674 -0.09518 -0.53361 D258 -2.51720 -0.00021 -0.11039 0.01636 -0.09416 -2.61135 D259 -2.98763 0.00020 -0.00754 -0.00924 -0.01678 -3.00442 D260 -0.88708 -0.00006 -0.00822 -0.01121 -0.01943 -0.90652 D261 1.21761 0.00033 -0.00763 -0.00930 -0.01692 1.20069 D262 1.02038 0.00060 0.00574 0.02623 0.03197 1.05235 D263 -3.10090 0.00022 0.00338 0.02503 0.02840 -3.07250 D264 -1.02489 0.00053 0.00286 0.02546 0.02832 -0.99657 Item Value Threshold Converged? Maximum Force 0.032286 0.002500 NO RMS Force 0.003008 0.001667 NO Maximum Displacement 0.294320 0.010000 NO RMS Displacement 0.072654 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084395 0.711494 1.613923 2 6 0 -0.705402 -0.617636 1.505031 3 8 0 0.824866 0.762695 0.381365 4 6 0 -0.822771 1.945947 1.769040 5 8 0 -1.951554 -0.651961 2.223643 6 6 0 0.015308 -1.848410 2.064696 7 6 0 1.807755 1.736382 0.227950 8 6 0 -2.095874 1.704401 2.580738 9 8 0 -0.055149 2.988281 2.386593 10 6 0 -2.807403 0.449998 2.085458 11 8 0 1.389224 -1.879404 1.685781 12 8 0 2.803022 1.106892 -0.584946 13 6 0 1.283764 3.038319 -0.447958 14 8 0 -2.926447 2.861121 2.537179 15 8 0 -3.192847 0.721747 0.742261 16 6 0 1.825140 -3.145777 1.277754 17 6 0 3.990386 1.872647 -0.837040 18 6 0 2.381157 3.695925 -1.286058 19 8 0 0.144019 2.749668 -1.252799 20 6 0 -4.006895 -0.262537 0.083970 21 8 0 1.488486 -3.432402 -0.074322 22 6 0 3.343754 -3.239223 1.466888 23 6 0 3.755173 3.389165 -0.708118 24 6 0 5.157219 1.358997 -0.001029 25 8 0 2.128055 5.092334 -1.335292 26 6 0 -3.693853 -0.168595 -1.421698 27 6 0 -5.496730 0.011932 0.350731 28 6 0 2.096385 -2.580454 -1.065049 29 6 0 4.025092 -2.307239 0.471456 30 8 0 3.689825 -2.927661 2.799975 31 8 0 4.707538 4.124140 -1.482661 32 8 0 5.605616 0.131505 -0.565963 33 8 0 -4.575758 -1.037471 -2.161264 34 6 0 -2.271365 -0.570995 -1.788017 35 6 0 -6.387337 -0.876593 -0.537026 36 8 0 -5.829312 -0.116572 1.728219 37 6 0 3.636828 -2.687065 -0.960691 38 6 0 1.612046 -3.048279 -2.423124 39 8 0 5.451440 -2.310415 0.695167 40 6 0 -5.943889 -0.794932 -2.001030 41 8 0 -1.976966 -1.830533 -1.211043 42 8 0 -7.764383 -0.582165 -0.399343 43 8 0 4.329393 -1.936588 -1.936695 44 8 0 0.270946 -2.591059 -2.647388 45 8 0 -6.341933 0.495725 -2.454335 46 1 0 0.783168 0.689150 2.462356 47 1 0 -0.907464 -0.783940 0.447362 48 1 0 -1.124203 2.246111 0.759178 49 1 0 -0.510047 -2.738615 1.703328 50 1 0 -0.045935 -1.828945 3.161408 51 1 0 2.237132 2.006252 1.207232 52 1 0 -1.837537 1.553801 3.633863 53 1 0 -0.680321 3.712818 2.556497 54 1 0 -3.689075 0.215737 2.685704 55 1 0 1.017022 3.732134 0.357267 56 1 0 -3.383776 2.821379 1.678678 57 1 0 1.324738 -3.931824 1.855663 58 1 0 4.241869 1.692901 -1.888826 59 1 0 2.338317 3.258994 -2.296471 60 1 0 -0.163995 3.606867 -1.589558 61 1 0 -3.727369 -1.261563 0.436210 62 1 0 3.630283 -4.278273 1.225243 63 1 0 3.792264 3.722156 0.340515 64 1 0 4.838022 1.233017 1.042531 65 1 0 5.979346 2.093454 -0.018522 66 1 0 2.915021 5.481924 -1.754142 67 1 0 -3.850294 0.870061 -1.745464 68 1 0 -5.693686 1.062103 0.108547 69 1 0 1.801875 -1.535472 -0.905425 70 1 0 3.690208 -1.283924 0.666377 71 1 0 4.652516 -2.791062 2.790194 72 1 0 5.479388 4.314129 -0.930190 73 1 0 5.829050 -0.509391 0.134976 74 1 0 -2.209599 -0.607109 -2.886487 75 1 0 -1.583780 0.213592 -1.440263 76 1 0 -6.258670 -1.922967 -0.224633 77 1 0 -5.869926 -1.063874 1.940252 78 1 0 3.910809 -3.740072 -1.134921 79 1 0 1.657338 -4.145803 -2.457321 80 1 0 2.281400 -2.635304 -3.187157 81 1 0 5.843851 -2.963788 0.091154 82 1 0 -6.444956 -1.571971 -2.591584 83 1 0 -1.113794 -2.135399 -1.560231 84 1 0 -7.934791 0.195879 -0.955416 85 1 0 4.530672 -1.047438 -1.576577 86 1 0 -0.058085 -3.004243 -3.459346 87 1 0 -6.128966 0.550663 -3.399820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0994740 0.0474648 0.0410514 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6944.4982892379 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33713953 A.U. after 12 cycles Convg = 0.2859D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012827280 RMS 0.001475361 Step number 119 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.50D-01 RLast= 4.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00085 0.00167 0.00214 0.00268 0.00290 Eigenvalues --- 0.00321 0.00373 0.00423 0.00454 0.00467 Eigenvalues --- 0.00526 0.00551 0.00653 0.00681 0.00721 Eigenvalues --- 0.00771 0.00813 0.00952 0.00998 0.01032 Eigenvalues --- 0.01077 0.01181 0.01209 0.01279 0.01281 Eigenvalues --- 0.01367 0.01430 0.01527 0.01574 0.01672 Eigenvalues --- 0.02159 0.02413 0.02552 0.02666 0.02725 Eigenvalues --- 0.03031 0.03042 0.03071 0.03244 0.03410 Eigenvalues --- 0.03450 0.03784 0.04107 0.04294 0.04361 Eigenvalues --- 0.04454 0.04493 0.04579 0.04610 0.04635 Eigenvalues --- 0.04655 0.04751 0.04835 0.04906 0.04919 Eigenvalues --- 0.04953 0.04983 0.05083 0.05103 0.05186 Eigenvalues --- 0.05234 0.05291 0.05340 0.05485 0.05566 Eigenvalues --- 0.05580 0.05661 0.05737 0.05830 0.05908 Eigenvalues --- 0.05939 0.06015 0.06066 0.06128 0.06245 Eigenvalues --- 0.06281 0.06324 0.06480 0.06529 0.06683 Eigenvalues --- 0.06715 0.06785 0.06844 0.06895 0.06979 Eigenvalues --- 0.07104 0.07118 0.07183 0.07191 0.07319 Eigenvalues --- 0.07415 0.07515 0.07645 0.07849 0.08166 Eigenvalues --- 0.08476 0.08677 0.08939 0.09078 0.09276 Eigenvalues --- 0.09846 0.10200 0.10588 0.10789 0.11023 Eigenvalues --- 0.11153 0.11226 0.11307 0.11498 0.11591 Eigenvalues --- 0.12015 0.12559 0.13128 0.13537 0.13782 Eigenvalues --- 0.13843 0.13975 0.14437 0.15011 0.15371 Eigenvalues --- 0.15865 0.15979 0.16003 0.16032 0.16054 Eigenvalues --- 0.16138 0.16149 0.16177 0.16315 0.16420 Eigenvalues --- 0.16535 0.16708 0.16859 0.16985 0.17119 Eigenvalues --- 0.17479 0.17704 0.17991 0.18056 0.18623 Eigenvalues --- 0.18982 0.19053 0.19608 0.19696 0.19918 Eigenvalues --- 0.20104 0.20144 0.20343 0.20788 0.21183 Eigenvalues --- 0.21714 0.22241 0.22308 0.22568 0.23290 Eigenvalues --- 0.23896 0.24546 0.24899 0.25753 0.26111 Eigenvalues --- 0.26221 0.26261 0.26818 0.26845 0.27051 Eigenvalues --- 0.27152 0.27198 0.27340 0.27790 0.27816 Eigenvalues --- 0.28085 0.28311 0.28355 0.28757 0.29131 Eigenvalues --- 0.29668 0.31328 0.31437 0.33518 0.33982 Eigenvalues --- 0.34088 0.34190 0.34228 0.34267 0.34273 Eigenvalues --- 0.34299 0.34312 0.34327 0.34368 0.34385 Eigenvalues --- 0.34404 0.34416 0.34438 0.34456 0.34477 Eigenvalues --- 0.34523 0.34546 0.34579 0.34608 0.34628 Eigenvalues --- 0.34691 0.34736 0.34786 0.34825 0.34903 Eigenvalues --- 0.34922 0.35323 0.36110 0.37279 0.37677 Eigenvalues --- 0.37962 0.38151 0.38443 0.38596 0.38922 Eigenvalues --- 0.39014 0.39383 0.39916 0.40435 0.40754 Eigenvalues --- 0.41052 0.41093 0.41256 0.41429 0.41843 Eigenvalues --- 0.41970 0.42101 0.42207 0.42447 0.43084 Eigenvalues --- 0.43162 0.45312 0.45790 0.46813 0.49375 Eigenvalues --- 0.51018 0.51084 0.51140 0.51227 0.51267 Eigenvalues --- 0.51334 0.51397 0.51433 0.51449 0.51504 Eigenvalues --- 0.51959 0.52047 0.52394 0.59785 0.65218 Eigenvalues --- 0.69769 1.03481 1.96642 5.55661 13.83201 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.16859 -0.47499 0.30640 Cosine: 0.994 > 0.840 Length: 0.883 GDIIS step was calculated using 3 of the last 51 vectors. Iteration 1 RMS(Cart)= 0.06658549 RMS(Int)= 0.00119655 Iteration 2 RMS(Cart)= 0.00455834 RMS(Int)= 0.00002555 Iteration 3 RMS(Cart)= 0.00001071 RMS(Int)= 0.00002489 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002489 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92891 0.00023 -0.00010 -0.00007 -0.00016 2.92875 R2 2.71892 0.00061 0.00096 -0.00056 0.00040 2.71932 R3 2.90974 -0.00054 0.00052 -0.00062 -0.00010 2.90964 R4 2.07751 0.00020 -0.00026 -0.00014 -0.00040 2.07711 R5 2.71915 0.00103 -0.00062 0.00023 -0.00038 2.71877 R6 2.89532 0.00105 -0.00060 -0.00097 -0.00157 2.89375 R7 2.05898 0.00044 -0.00053 0.00034 -0.00019 2.05879 R8 2.63051 0.00093 -0.00025 0.00234 0.00209 2.63260 R9 2.88948 -0.00040 0.00022 -0.00097 -0.00076 2.88872 R10 2.71034 -0.00187 0.00015 -0.00078 -0.00063 2.70971 R11 2.07077 0.00046 0.00008 0.00020 0.00028 2.07104 R12 2.64959 0.00117 0.00004 -0.00101 -0.00097 2.64862 R13 2.69389 0.00084 0.00126 -0.00018 0.00108 2.69497 R14 2.06927 -0.00028 -0.00051 -0.00008 -0.00059 2.06868 R15 2.07604 0.00015 0.00023 0.00014 0.00037 2.07641 R16 2.70410 0.00080 0.00007 0.00065 0.00072 2.70482 R17 2.94364 -0.00036 -0.00021 0.00065 0.00048 2.94412 R18 2.08401 -0.00022 -0.00001 -0.00059 -0.00061 2.08340 R19 2.88151 -0.00040 0.00001 0.00036 0.00037 2.88188 R20 2.69228 -0.00021 0.00034 -0.00166 -0.00132 2.69096 R21 2.06879 0.00005 -0.00003 0.00025 0.00021 2.06900 R22 1.83669 0.00101 0.00029 -0.00078 -0.00049 1.83621 R23 2.69019 0.00017 -0.00043 0.00186 0.00144 2.69162 R24 2.06363 -0.00027 0.00008 -0.00046 -0.00038 2.06325 R25 2.64576 0.00035 -0.00066 -0.00116 -0.00182 2.64394 R26 2.71211 0.00154 0.00018 0.00377 0.00390 2.71601 R27 2.89019 -0.00016 0.00008 -0.00098 -0.00086 2.88933 R28 2.69252 0.00001 0.00050 -0.00020 0.00030 2.69282 R29 2.07088 0.00039 -0.00005 0.00040 0.00036 2.07124 R30 1.83970 -0.00010 -0.00008 0.00001 -0.00007 1.83963 R31 2.71545 0.00077 0.00011 -0.00004 0.00007 2.71552 R32 2.68820 -0.00140 0.00041 -0.00059 -0.00019 2.68801 R33 2.89732 0.00022 -0.00081 0.00049 -0.00030 2.89703 R34 2.07203 -0.00023 -0.00002 0.00014 0.00012 2.07215 R35 2.91028 -0.00053 -0.00012 -0.00284 -0.00300 2.90728 R36 2.88098 -0.00033 0.00008 0.00223 0.00232 2.88329 R37 2.07165 0.00041 0.00022 0.00045 0.00067 2.07232 R38 2.87589 0.00058 -0.00012 -0.00040 -0.00051 2.87537 R39 2.68344 -0.00006 0.00002 0.00006 0.00008 2.68352 R40 2.08186 0.00004 0.00007 0.00029 0.00036 2.08222 R41 1.83515 0.00003 -0.00004 -0.00003 -0.00007 1.83508 R42 2.91156 -0.00005 0.00018 0.00049 0.00067 2.91223 R43 2.90680 0.00074 0.00034 0.00127 0.00161 2.90842 R44 2.07031 0.00016 -0.00010 0.00041 0.00032 2.07063 R45 2.72337 0.00163 -0.00038 0.00033 -0.00007 2.72330 R46 2.88064 -0.00171 -0.00022 0.00075 0.00055 2.88119 R47 2.66844 0.00018 0.00021 -0.00013 0.00008 2.66852 R48 2.08737 -0.00021 0.00004 -0.00040 -0.00036 2.08701 R49 2.70376 0.00034 -0.00039 0.00258 0.00219 2.70595 R50 2.08032 -0.00013 0.00015 -0.00099 -0.00084 2.07948 R51 2.69042 0.00021 -0.00047 0.00339 0.00293 2.69335 R52 2.07593 0.00010 0.00004 -0.00069 -0.00065 2.07527 R53 2.08353 -0.00031 0.00021 -0.00206 -0.00185 2.08168 R54 1.83851 -0.00001 -0.00003 0.00027 0.00024 1.83875 R55 2.72518 -0.00072 -0.00008 0.00086 0.00078 2.72596 R56 2.87809 -0.00140 0.00031 -0.00005 0.00026 2.87835 R57 2.07707 -0.00005 -0.00005 -0.00033 -0.00037 2.07670 R58 2.90967 -0.00009 -0.00018 -0.00062 -0.00080 2.90887 R59 2.68886 0.00059 -0.00010 0.00028 0.00018 2.68904 R60 2.07035 0.00013 -0.00012 0.00044 0.00033 2.07068 R61 2.92464 0.00083 -0.00031 -0.00159 -0.00193 2.92270 R62 2.86455 -0.00048 -0.00009 0.00035 0.00025 2.86480 R63 2.07371 -0.00000 0.00029 0.00029 0.00058 2.07429 R64 2.89447 -0.00124 0.00037 -0.00024 0.00013 2.89460 R65 2.72837 0.00077 0.00167 0.00464 0.00631 2.73468 R66 2.06777 -0.00035 0.00013 -0.00060 -0.00047 2.06730 R67 1.83754 -0.00001 -0.00014 -0.00045 -0.00059 1.83695 R68 1.82930 0.00002 0.00013 -0.00079 -0.00066 1.82865 R69 1.84380 0.00089 0.00144 0.00510 0.00654 1.85034 R70 2.64311 0.00030 -0.00002 0.00053 0.00051 2.64362 R71 2.67649 -0.00069 0.00031 -0.00003 0.00028 2.67676 R72 2.08021 -0.00001 -0.00019 0.00041 0.00023 2.08043 R73 2.07808 -0.00009 0.00015 -0.00025 -0.00009 2.07799 R74 2.89481 0.00072 -0.00020 0.00097 0.00076 2.89557 R75 2.67375 -0.00130 0.00027 -0.00114 -0.00087 2.67288 R76 2.07788 -0.00050 0.00023 -0.00101 -0.00078 2.07710 R77 1.83604 -0.00014 0.00003 -0.00038 -0.00035 1.83569 R78 2.66943 -0.00085 -0.00043 0.00077 0.00034 2.66977 R79 2.08234 0.00070 0.00021 0.00127 0.00147 2.08382 R80 2.71088 -0.00142 0.00017 0.00001 0.00018 2.71105 R81 2.07679 0.00013 0.00002 -0.00013 -0.00011 2.07668 R82 2.07210 -0.00001 -0.00003 -0.00013 -0.00016 2.07194 R83 1.83772 -0.00075 0.00002 -0.00012 -0.00010 1.83762 R84 2.69226 -0.00064 -0.00038 0.00020 -0.00017 2.69209 R85 2.07320 -0.00013 0.00014 -0.00049 -0.00035 2.07285 R86 1.85149 -0.00055 -0.00015 -0.00021 -0.00036 1.85113 R87 1.83567 0.00095 -0.00019 0.00094 0.00075 1.83642 R88 1.85230 0.00028 0.00003 0.00145 0.00148 1.85378 R89 1.83046 -0.00010 -0.00010 -0.00009 -0.00019 1.83027 R90 1.83441 -0.00022 0.00002 -0.00023 -0.00021 1.83420 A1 1.80553 0.00158 -0.00195 -0.00105 -0.00300 1.80253 A2 1.97618 -0.00003 -0.00157 -0.00246 -0.00402 1.97216 A3 1.93980 0.00019 0.00220 0.00029 0.00249 1.94228 A4 1.94011 -0.00284 -0.00057 0.00113 0.00055 1.94066 A5 1.91212 0.00200 0.00051 0.00075 0.00126 1.91337 A6 1.88917 -0.00075 0.00130 0.00134 0.00264 1.89181 A7 2.01162 0.00005 0.00150 -0.00138 0.00015 2.01177 A8 2.00811 0.00242 0.00465 -0.00014 0.00450 2.01261 A9 1.86878 -0.00215 -0.00298 0.00013 -0.00287 1.86591 A10 1.77807 -0.00468 0.00034 -0.00574 -0.00538 1.77268 A11 1.89710 0.00173 -0.00088 0.00336 0.00249 1.89959 A12 1.89570 0.00295 -0.00294 0.00428 0.00134 1.89704 A13 2.07453 -0.00051 -0.00035 0.00247 0.00212 2.07664 A14 2.00135 -0.00066 0.00135 -0.00093 0.00041 2.00176 A15 1.88672 -0.00017 0.00079 -0.00173 -0.00094 1.88578 A16 1.86380 0.00083 -0.00082 0.00036 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0.00458 -0.00251 0.00207 -2.65507 D90 1.53861 0.00025 0.00490 -0.00219 0.00271 1.54132 D91 -2.64908 -0.00002 0.00574 -0.00302 0.00274 -2.64634 D92 1.48824 -0.00029 0.00466 -0.00552 -0.00086 1.48738 D93 -0.59920 -0.00015 0.00498 -0.00520 -0.00022 -0.59942 D94 1.52660 0.00010 0.00539 -0.00204 0.00336 1.52996 D95 -0.61927 -0.00017 0.00431 -0.00455 -0.00024 -0.61950 D96 -2.70670 -0.00003 0.00463 -0.00422 0.00040 -2.70630 D97 3.07425 -0.00002 0.00019 0.00099 0.00120 3.07545 D98 -1.06433 0.00056 0.00017 0.00387 0.00403 -1.06030 D99 1.01552 0.00040 0.00044 0.00208 0.00253 1.01805 D100 -2.63828 -0.00163 0.00550 0.00318 0.00867 -2.62961 D101 1.54065 -0.00098 0.00504 0.00106 0.00610 1.54675 D102 -0.58985 -0.00077 0.00567 0.00122 0.00689 -0.58296 D103 1.10865 -0.00133 -0.00319 -0.00835 -0.01152 1.09712 D104 -1.01860 0.00057 -0.00477 -0.00341 -0.00812 -1.02673 D105 -3.07797 0.00199 -0.00321 -0.00504 -0.00822 -3.08619 D106 -1.19259 0.00028 -0.00176 0.00044 -0.00131 -1.19390 D107 0.95559 -0.00044 -0.00060 0.00343 0.00283 0.95842 D108 3.05056 -0.00084 -0.00136 0.00177 0.00042 3.05098 D109 0.97128 0.00161 -0.00401 -0.00303 -0.00704 0.96424 D110 3.11945 0.00090 -0.00285 -0.00004 -0.00290 3.11656 D111 -1.06876 0.00050 -0.00361 -0.00170 -0.00530 -1.07407 D112 2.96800 0.00175 -0.00420 -0.00061 -0.00481 2.96319 D113 -1.16701 0.00103 -0.00304 0.00238 -0.00067 -1.16768 D114 0.92796 0.00063 -0.00380 0.00072 -0.00308 0.92488 D115 -0.66902 -0.00061 -0.00387 -0.02722 -0.03104 -0.70007 D116 -2.70795 -0.00011 -0.00330 -0.02882 -0.03210 -2.74005 D117 1.42886 -0.00010 -0.00373 -0.02543 -0.02916 1.39969 D118 -2.89060 -0.00094 -0.00298 -0.03339 -0.03635 -2.92696 D119 1.35366 -0.00043 -0.00241 -0.03500 -0.03741 1.31625 D120 -0.79272 -0.00042 -0.00284 -0.03161 -0.03447 -0.82719 D121 1.34097 -0.00030 -0.00300 -0.02682 -0.02981 1.31116 D122 -0.69795 0.00021 -0.00243 -0.02843 -0.03087 -0.72882 D123 -2.84433 0.00022 -0.00286 -0.02504 -0.02793 -2.87226 D124 1.29456 0.00084 0.00012 0.04170 0.04188 1.33644 D125 -0.83708 0.00035 -0.00047 0.03492 0.03450 -0.80258 D126 -2.90413 -0.00040 0.00071 0.03565 0.03640 -2.86773 D127 -2.75191 0.00154 -0.00016 0.04557 0.04536 -2.70655 D128 1.39963 0.00105 -0.00075 0.03879 0.03798 1.43761 D129 -0.66742 0.00029 0.00042 0.03952 0.03988 -0.62754 D130 -0.71150 0.00116 -0.00024 0.03997 0.03974 -0.67176 D131 -2.84314 0.00067 -0.00083 0.03319 0.03236 -2.81078 D132 1.37299 -0.00008 0.00034 0.03392 0.03426 1.40725 D133 1.13588 0.00049 -0.00117 0.01005 0.00882 1.14470 D134 -3.06271 0.00001 -0.00053 0.00371 0.00314 -3.05958 D135 -0.98960 0.00014 -0.00061 0.00873 0.00811 -0.98149 D136 -3.03795 0.00054 -0.00008 0.01324 0.01313 -3.02482 D137 -0.95336 0.00006 0.00055 0.00690 0.00744 -0.94592 D138 1.11976 0.00018 0.00047 0.01193 0.01241 1.13217 D139 -0.91445 0.00036 -0.00052 0.01177 0.01121 -0.90324 D140 1.17014 -0.00011 0.00011 0.00543 0.00553 1.17567 D141 -3.03993 0.00001 0.00003 0.01045 0.01050 -3.02943 D142 2.99235 0.00031 -0.00028 0.00473 0.00445 2.99681 D143 0.85907 -0.00018 -0.00118 0.00381 0.00263 0.86171 D144 -1.23502 0.00020 -0.00061 0.00512 0.00450 -1.23052 D145 -3.04088 0.00060 0.00103 0.00706 0.00809 -3.03278 D146 1.14986 0.00129 0.00192 0.00581 0.00773 1.15759 D147 -0.95560 0.00064 0.00115 0.00636 0.00750 -0.94810 D148 -0.94233 0.00005 0.00033 0.00945 0.00979 -0.93253 D149 -3.03477 0.00074 0.00123 0.00820 0.00943 -3.02535 D150 1.14295 0.00009 0.00045 0.00875 0.00920 1.15215 D151 1.18358 -0.00024 0.00042 0.00914 0.00956 1.19314 D152 -0.90886 0.00045 0.00131 0.00789 0.00919 -0.89967 D153 -3.01433 -0.00020 0.00054 0.00843 0.00897 -3.00536 D154 2.97010 -0.00012 -0.00019 -0.00031 -0.00050 2.96960 D155 -1.11720 -0.00035 0.00010 -0.00142 -0.00132 -1.11852 D156 0.89271 -0.00021 -0.00036 -0.00026 -0.00062 0.89209 D157 0.90726 0.00010 -0.00168 0.00130 -0.00039 0.90687 D158 3.10315 -0.00013 -0.00139 0.00018 -0.00121 3.10194 D159 -1.17014 0.00001 -0.00185 0.00134 -0.00051 -1.17064 D160 -1.19601 0.00003 -0.00110 0.00049 -0.00062 -1.19663 D161 0.99987 -0.00020 -0.00081 -0.00063 -0.00144 0.99843 D162 3.00977 -0.00006 -0.00128 0.00053 -0.00074 3.00904 D163 1.03947 -0.00047 0.00997 0.01396 0.02388 1.06335 D164 -3.14084 -0.00155 0.01135 0.01686 0.02819 -3.11265 D165 -1.05176 -0.00143 0.01129 0.01536 0.02665 -1.02511 D166 -1.02113 -0.00043 0.00796 0.00180 0.00978 -1.01135 D167 3.07262 -0.00142 0.00930 0.00429 0.01359 3.08621 D168 1.05559 -0.00014 0.00967 0.00611 0.01578 1.07137 D169 3.13082 0.00016 0.00723 0.00045 0.00768 3.13850 D170 0.94138 -0.00083 0.00857 0.00294 0.01150 0.95288 D171 -1.07564 0.00045 0.00894 0.00476 0.01369 -1.06196 D172 0.99942 0.00023 0.00760 0.00045 0.00805 1.00747 D173 -1.19002 -0.00077 0.00894 0.00294 0.01186 -1.17816 D174 3.07614 0.00052 0.00931 0.00476 0.01405 3.09019 D175 -2.90358 -0.00057 -0.01455 -0.02847 -0.04299 -2.94657 D176 -0.78509 -0.00010 -0.01201 -0.02622 -0.03825 -0.82334 D177 1.32540 0.00007 -0.01304 -0.02643 -0.03947 1.28593 D178 -1.57475 -0.00017 0.02630 -0.10069 -0.07444 -1.64919 D179 2.66134 0.00060 0.02650 -0.09723 -0.07068 2.59066 D180 0.59282 0.00005 0.02631 -0.10339 -0.07709 0.51573 D181 -2.44205 0.00050 0.01535 0.14161 0.15693 -2.28512 D182 -0.33175 0.00006 0.01553 0.14854 0.16408 -0.16767 D183 1.75374 0.00143 0.01439 0.14384 0.15826 1.91199 D184 1.01316 -0.00006 0.00157 -0.01092 -0.00936 1.00380 D185 -3.10122 -0.00012 0.00123 -0.01019 -0.00896 -3.11018 D186 -1.06261 0.00010 0.00152 -0.01101 -0.00949 -1.07209 D187 0.88494 0.00061 -0.00252 0.00419 0.00167 0.88660 D188 2.99930 -0.00005 -0.00275 0.00434 0.00158 3.00087 D189 -1.25446 0.00022 -0.00252 0.00404 0.00152 -1.25294 D190 -1.23776 0.00041 -0.00146 0.00023 -0.00123 -1.23898 D191 0.87660 -0.00026 -0.00170 0.00038 -0.00132 0.87529 D192 2.90603 0.00001 -0.00146 0.00008 -0.00137 2.90466 D193 2.99322 0.00066 -0.00178 0.00282 0.00104 2.99425 D194 -1.17561 -0.00001 -0.00202 0.00297 0.00095 -1.17466 D195 0.85382 0.00026 -0.00178 0.00267 0.00089 0.85471 D196 -0.87132 -0.00030 0.00224 -0.01336 -0.01111 -0.88243 D197 -3.06032 0.00006 0.00217 -0.01398 -0.01181 -3.07214 D198 1.16776 0.00018 0.00150 -0.01094 -0.00944 1.15832 D199 -3.07159 -0.00057 0.00224 -0.01317 -0.01092 -3.08252 D200 1.02259 -0.00020 0.00217 -0.01379 -0.01162 1.01097 D201 -1.03252 -0.00008 0.00151 -0.01075 -0.00924 -1.04176 D202 1.19661 -0.00020 0.00225 -0.01407 -0.01181 1.18480 D203 -0.99239 0.00016 0.00218 -0.01469 -0.01251 -1.00490 D204 -3.04749 0.00028 0.00152 -0.01165 -0.01014 -3.05763 D205 -1.32699 -0.00022 0.00602 -0.04395 -0.03793 -1.36492 D206 0.86092 -0.00004 0.00684 -0.04736 -0.04053 0.82039 D207 2.91591 -0.00036 0.00672 -0.04545 -0.03873 2.87717 D208 -0.99709 -0.00060 -0.00581 -0.01626 -0.02205 -1.01913 D209 3.09018 -0.00085 -0.00618 -0.01837 -0.02455 3.06564 D210 1.04377 -0.00052 -0.00678 -0.02045 -0.02723 1.01655 D211 -3.06177 -0.00040 -0.00658 -0.01980 -0.02636 -3.08813 D212 1.02550 -0.00065 -0.00695 -0.02191 -0.02886 0.99664 D213 -1.02090 -0.00032 -0.00755 -0.02399 -0.03154 -1.05244 D214 1.11154 0.00003 -0.00648 -0.01745 -0.02393 1.08761 D215 -1.08438 -0.00021 -0.00684 -0.01957 -0.02643 -1.11081 D216 -3.13078 0.00012 -0.00744 -0.02164 -0.02911 3.12329 D217 1.34589 -0.00027 0.00964 0.00035 0.01002 1.35591 D218 -0.77062 -0.00005 0.00983 0.00063 0.01049 -0.76012 D219 -2.84066 -0.00016 0.00923 -0.00003 0.00924 -2.83143 D220 -2.85097 0.00004 0.00844 -0.00041 0.00800 -2.84296 D221 1.31571 0.00026 0.00863 -0.00012 0.00848 1.32419 D222 -0.75434 0.00015 0.00803 -0.00078 0.00722 -0.74711 D223 -0.75084 -0.00025 0.00870 -0.00058 0.00812 -0.74272 D224 -2.86735 -0.00003 0.00889 -0.00029 0.00860 -2.85875 D225 1.34579 -0.00014 0.00830 -0.00095 0.00734 1.35313 D226 1.02903 -0.00034 -0.00329 0.00735 0.00400 1.03304 D227 -3.04865 -0.00048 -0.00312 0.00206 -0.00111 -3.04976 D228 -0.99858 -0.00009 -0.00206 0.01137 0.00929 -0.98929 D229 -3.09917 -0.00003 -0.00570 0.00212 -0.00361 -3.10279 D230 -0.89367 -0.00017 -0.00553 -0.00317 -0.00872 -0.90240 D231 1.15640 0.00022 -0.00447 0.00614 0.00168 1.15807 D232 -1.04625 -0.00017 -0.00493 0.00266 -0.00229 -1.04854 D233 1.15925 -0.00031 -0.00476 -0.00263 -0.00740 1.15185 D234 -3.07386 0.00008 -0.00370 0.00668 0.00300 -3.07086 D235 1.65138 0.00048 0.00399 0.04784 0.05182 1.70321 D236 -0.50747 0.00087 0.00406 0.05244 0.05651 -0.45095 D237 -2.58717 -0.00006 0.00345 0.04935 0.05279 -2.53438 D238 -1.00229 0.00019 -0.00121 -0.00239 -0.00359 -1.00588 D239 1.08950 -0.00000 -0.00067 -0.00465 -0.00531 1.08419 D240 -3.09590 0.00014 -0.00090 -0.00255 -0.00344 -3.09934 D241 2.99917 -0.00074 -0.00911 0.02803 0.01892 3.01808 D242 0.92692 0.00034 -0.00921 0.02904 0.01983 0.94675 D243 -1.18090 -0.00038 -0.00926 0.02748 0.01821 -1.16269 D244 0.90332 0.00010 -0.00123 0.01637 0.01514 0.91845 D245 -1.26220 0.00037 -0.00158 0.01874 0.01716 -1.24504 D246 2.94626 -0.00000 -0.00175 0.01694 0.01518 2.96144 D247 3.10630 0.00031 -0.00210 0.01986 0.01776 3.12407 D248 0.94079 0.00058 -0.00245 0.02223 0.01979 0.96057 D249 -1.13394 0.00020 -0.00262 0.02043 0.01781 -1.11613 D250 -1.15464 -0.00010 -0.00070 0.01569 0.01499 -1.13965 D251 2.96303 0.00016 -0.00105 0.01806 0.01702 2.98005 D252 0.88830 -0.00021 -0.00123 0.01626 0.01504 0.90335 D253 1.41233 -0.00082 0.01131 -0.06174 -0.05043 1.36189 D254 -0.77038 -0.00045 0.01140 -0.06055 -0.04916 -0.81953 D255 -2.79525 -0.00065 0.01111 -0.06161 -0.05049 -2.84575 D256 1.60970 0.00050 0.00112 0.08230 0.08339 1.69309 D257 -0.53361 0.00034 0.00129 0.08675 0.08808 -0.44553 D258 -2.61135 -0.00008 0.00084 0.08125 0.08208 -2.52928 D259 -3.00442 0.00018 -0.01429 0.02404 0.00975 -2.99467 D260 -0.90652 -0.00023 -0.01454 0.02392 0.00938 -0.89713 D261 1.20069 0.00039 -0.01411 0.02434 0.01023 1.21091 D262 1.05235 0.00029 -0.00177 0.01487 0.01312 1.06547 D263 -3.07250 0.00024 -0.00161 0.01229 0.01066 -3.06184 D264 -0.99657 0.00046 -0.00139 0.01314 0.01175 -0.98482 Item Value Threshold Converged? Maximum Force 0.012827 0.002500 NO RMS Force 0.001475 0.001667 YES Maximum Displacement 0.401269 0.010000 NO RMS Displacement 0.067032 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087395 0.674727 1.607369 2 6 0 -0.706036 -0.649468 1.469772 3 8 0 0.824698 0.747927 0.373775 4 6 0 -0.821395 1.904665 1.786456 5 8 0 -1.948668 -0.698775 2.193185 6 6 0 0.006566 -1.897663 1.998087 7 6 0 1.799036 1.732771 0.227133 8 6 0 -2.090172 1.648195 2.599589 9 8 0 -0.052745 2.936580 2.419268 10 6 0 -2.805076 0.405029 2.080790 11 8 0 1.396935 -1.886322 1.680974 12 8 0 2.797099 1.122988 -0.597937 13 6 0 1.254567 3.039445 -0.423563 14 8 0 -2.918263 2.806543 2.583559 15 8 0 -3.196058 0.703149 0.743997 16 6 0 1.891794 -3.146850 1.329262 17 6 0 3.966575 1.910558 -0.876784 18 6 0 2.336353 3.724738 -1.258937 19 8 0 0.109940 2.752640 -1.222393 20 6 0 -4.019014 -0.266318 0.074801 21 8 0 1.563556 -3.504866 -0.007676 22 6 0 3.413842 -3.157127 1.512221 23 6 0 3.718314 3.418611 -0.700655 24 6 0 5.175811 1.388807 -0.106388 25 8 0 2.070136 5.119415 -1.282911 26 6 0 -3.703296 -0.155875 -1.429552 27 6 0 -5.507452 0.014948 0.347154 28 6 0 2.120542 -2.652191 -1.027238 29 6 0 4.048847 -2.242753 0.470456 30 8 0 3.748259 -2.770601 2.828596 31 8 0 4.662254 4.179362 -1.462661 32 8 0 5.661735 0.212020 -0.747022 33 8 0 -4.597131 -0.998051 -2.186285 34 6 0 -2.286949 -0.576348 -1.799912 35 6 0 -6.401197 -0.857171 -0.552895 36 8 0 -5.841508 -0.130181 1.722729 37 6 0 3.663936 -2.700472 -0.939723 38 6 0 1.632128 -3.161393 -2.369022 39 8 0 5.479153 -2.188303 0.683625 40 6 0 -5.962022 -0.742607 -2.016403 41 8 0 -2.016146 -1.849708 -1.241661 42 8 0 -7.778716 -0.572294 -0.404946 43 8 0 4.311119 -1.971456 -1.962288 44 8 0 0.275846 -2.744712 -2.581233 45 8 0 -6.343193 0.565169 -2.433402 46 1 0 0.787243 0.634404 2.453973 47 1 0 -0.911006 -0.787255 0.408672 48 1 0 -1.127317 2.220469 0.782571 49 1 0 -0.487933 -2.773663 1.566278 50 1 0 -0.107122 -1.932713 3.090415 51 1 0 2.229667 1.992746 1.208176 52 1 0 -1.826978 1.475250 3.648185 53 1 0 -0.678830 3.657239 2.600454 54 1 0 -3.684735 0.159331 2.679048 55 1 0 0.988377 3.716540 0.396205 56 1 0 -3.375138 2.787465 1.724150 57 1 0 1.434507 -3.931277 1.944040 58 1 0 4.180062 1.764000 -1.942398 59 1 0 2.288431 3.305683 -2.276875 60 1 0 -0.208880 3.611976 -1.543172 61 1 0 -3.747026 -1.271963 0.414398 62 1 0 3.747824 -4.191415 1.316264 63 1 0 3.762751 3.721381 0.356354 64 1 0 4.893690 1.195848 0.937253 65 1 0 5.971285 2.150836 -0.107802 66 1 0 2.849018 5.520890 -1.705917 67 1 0 -3.842951 0.889667 -1.737787 68 1 0 -5.697597 1.069757 0.119331 69 1 0 1.789613 -1.615253 -0.885376 70 1 0 3.681646 -1.223905 0.624994 71 1 0 4.709319 -2.624952 2.820040 72 1 0 5.406415 4.416197 -0.891229 73 1 0 5.794866 -0.507363 -0.096240 74 1 0 -2.224341 -0.596194 -2.898869 75 1 0 -1.587367 0.191328 -1.438757 76 1 0 -6.270681 -1.908809 -0.261074 77 1 0 -5.923173 -1.079115 1.913744 78 1 0 3.970951 -3.752044 -1.065834 79 1 0 1.707062 -4.257691 -2.382127 80 1 0 2.278722 -2.745643 -3.150824 81 1 0 5.896119 -2.817928 0.070987 82 1 0 -6.474678 -1.497451 -2.625173 83 1 0 -1.150095 -2.160641 -1.577589 84 1 0 -7.943420 0.242729 -0.907927 85 1 0 4.557328 -1.081019 -1.632402 86 1 0 -0.058411 -3.188616 -3.374510 87 1 0 -6.142214 0.639446 -3.380076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0992167 0.0472827 0.0408614 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6935.3076824036 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33695557 A.U. after 12 cycles Convg = 0.3403D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021573064 RMS 0.002040320 Step number 120 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.74D-01 RLast= 5.02D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00094 0.00172 0.00248 0.00290 0.00315 Eigenvalues --- 0.00335 0.00381 0.00444 0.00467 0.00491 Eigenvalues --- 0.00529 0.00578 0.00654 0.00722 0.00732 Eigenvalues --- 0.00758 0.00847 0.00991 0.01024 0.01035 Eigenvalues --- 0.01078 0.01190 0.01253 0.01279 0.01304 Eigenvalues --- 0.01368 0.01426 0.01538 0.01566 0.01681 Eigenvalues --- 0.02168 0.02426 0.02593 0.02671 0.02902 Eigenvalues --- 0.03014 0.03041 0.03096 0.03254 0.03390 Eigenvalues --- 0.03469 0.03849 0.04203 0.04300 0.04366 Eigenvalues --- 0.04461 0.04534 0.04578 0.04607 0.04633 Eigenvalues --- 0.04660 0.04753 0.04845 0.04909 0.04911 Eigenvalues --- 0.04954 0.04986 0.05103 0.05137 0.05187 Eigenvalues --- 0.05257 0.05315 0.05341 0.05474 0.05578 Eigenvalues --- 0.05610 0.05664 0.05761 0.05835 0.05932 Eigenvalues --- 0.05941 0.06041 0.06082 0.06157 0.06244 Eigenvalues --- 0.06290 0.06332 0.06495 0.06549 0.06669 Eigenvalues --- 0.06732 0.06787 0.06851 0.06884 0.06978 Eigenvalues --- 0.07100 0.07184 0.07194 0.07303 0.07376 Eigenvalues --- 0.07454 0.07532 0.07674 0.07861 0.08160 Eigenvalues --- 0.08447 0.08654 0.09044 0.09084 0.09270 Eigenvalues --- 0.09868 0.10204 0.10543 0.10821 0.10964 Eigenvalues --- 0.11157 0.11196 0.11332 0.11509 0.11550 Eigenvalues --- 0.11964 0.12626 0.13111 0.13669 0.13799 Eigenvalues --- 0.13920 0.14238 0.14432 0.14970 0.15371 Eigenvalues --- 0.15865 0.15977 0.16003 0.16033 0.16052 Eigenvalues --- 0.16142 0.16152 0.16170 0.16262 0.16414 Eigenvalues --- 0.16531 0.16700 0.16838 0.17060 0.17205 Eigenvalues --- 0.17475 0.17696 0.18012 0.18212 0.18703 Eigenvalues --- 0.19002 0.19047 0.19663 0.19666 0.19954 Eigenvalues --- 0.20102 0.20123 0.20513 0.20822 0.21180 Eigenvalues --- 0.21754 0.22246 0.22322 0.22510 0.23225 Eigenvalues --- 0.23826 0.24558 0.24981 0.25728 0.26158 Eigenvalues --- 0.26208 0.26348 0.26846 0.26855 0.27072 Eigenvalues --- 0.27158 0.27325 0.27424 0.27794 0.27863 Eigenvalues --- 0.28090 0.28311 0.28338 0.28860 0.29159 Eigenvalues --- 0.29762 0.31258 0.31506 0.33630 0.33980 Eigenvalues --- 0.34089 0.34191 0.34228 0.34267 0.34271 Eigenvalues --- 0.34300 0.34307 0.34324 0.34369 0.34381 Eigenvalues --- 0.34406 0.34416 0.34437 0.34455 0.34483 Eigenvalues --- 0.34527 0.34547 0.34580 0.34607 0.34629 Eigenvalues --- 0.34690 0.34760 0.34791 0.34824 0.34898 Eigenvalues --- 0.34930 0.35326 0.36083 0.37191 0.37669 Eigenvalues --- 0.37961 0.38106 0.38524 0.38567 0.38933 Eigenvalues --- 0.39024 0.39204 0.39894 0.40393 0.40666 Eigenvalues --- 0.40934 0.41096 0.41237 0.41425 0.41838 Eigenvalues --- 0.41966 0.42026 0.42203 0.42434 0.42949 Eigenvalues --- 0.43196 0.45325 0.45638 0.46549 0.49365 Eigenvalues --- 0.51010 0.51075 0.51126 0.51227 0.51267 Eigenvalues --- 0.51318 0.51386 0.51425 0.51446 0.51500 Eigenvalues --- 0.51787 0.52004 0.52383 0.59496 0.63940 Eigenvalues --- 0.65645 0.98587 1.95316 5.47927 14.56570 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.50196 0.86354 -0.41052 -0.77596 0.82097 Cosine: 0.933 > 0.670 Length: 1.262 GDIIS step was calculated using 5 of the last 52 vectors. Iteration 1 RMS(Cart)= 0.05675959 RMS(Int)= 0.00096341 Iteration 2 RMS(Cart)= 0.00399245 RMS(Int)= 0.00002471 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00002447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002447 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92875 -0.00274 0.00137 -0.00007 0.00132 2.93007 R2 2.71932 -0.00169 -0.00126 0.00081 -0.00045 2.71887 R3 2.90964 -0.00073 -0.00180 0.00017 -0.00162 2.90802 R4 2.07711 0.00011 0.00045 0.00019 0.00064 2.07775 R5 2.71877 0.00028 0.00029 0.00047 0.00077 2.71955 R6 2.89375 -0.00206 0.00089 -0.00020 0.00069 2.89445 R7 2.05879 0.00015 0.00087 0.00052 0.00138 2.06017 R8 2.63260 -0.00137 -0.00079 0.00244 0.00165 2.63425 R9 2.88872 0.00009 0.00037 -0.00026 0.00010 2.88882 R10 2.70971 -0.00153 -0.00018 -0.00150 -0.00168 2.70803 R11 2.07104 0.00035 -0.00010 0.00066 0.00056 2.07161 R12 2.64862 0.00117 -0.00027 0.00105 0.00077 2.64939 R13 2.69497 -0.00016 -0.00152 -0.00159 -0.00312 2.69186 R14 2.06868 -0.00010 0.00032 -0.00019 0.00012 2.06880 R15 2.07641 -0.00002 -0.00034 0.00009 -0.00025 2.07616 R16 2.70482 -0.00194 -0.00157 -0.00075 -0.00237 2.70245 R17 2.94412 -0.00024 0.00066 -0.00256 -0.00191 2.94222 R18 2.08340 -0.00010 0.00016 -0.00016 0.00000 2.08340 R19 2.88188 0.00075 -0.00048 -0.00016 -0.00066 2.88122 R20 2.69096 0.00032 0.00150 -0.00057 0.00093 2.69189 R21 2.06900 -0.00005 -0.00005 -0.00040 -0.00045 2.06855 R22 1.83621 0.00133 0.00100 0.00094 0.00194 1.83815 R23 2.69162 -0.00013 -0.00031 -0.00091 -0.00122 2.69040 R24 2.06325 -0.00009 0.00029 -0.00039 -0.00010 2.06315 R25 2.64394 -0.00206 0.00028 -0.00124 -0.00095 2.64299 R26 2.71601 -0.00158 -0.00273 0.00208 -0.00066 2.71536 R27 2.88933 0.00137 -0.00086 0.00081 -0.00002 2.88931 R28 2.69282 -0.00000 -0.00043 -0.00013 -0.00056 2.69225 R29 2.07124 0.00028 0.00043 -0.00004 0.00039 2.07163 R30 1.83963 -0.00002 0.00003 0.00016 0.00020 1.83983 R31 2.71552 0.00039 -0.00095 0.00066 -0.00029 2.71523 R32 2.68801 -0.00086 -0.00211 -0.00116 -0.00329 2.68472 R33 2.89703 0.00092 0.00050 0.00252 0.00300 2.90002 R34 2.07215 -0.00001 -0.00020 0.00020 -0.00000 2.07215 R35 2.90728 0.00067 0.00094 0.00080 0.00177 2.90905 R36 2.88329 0.00246 -0.00055 0.00016 -0.00039 2.88290 R37 2.07232 0.00023 -0.00059 0.00103 0.00044 2.07276 R38 2.87537 0.00100 0.00017 0.00223 0.00240 2.87778 R39 2.68352 -0.00017 -0.00042 -0.00039 -0.00081 2.68271 R40 2.08222 0.00003 -0.00008 0.00021 0.00013 2.08234 R41 1.83508 0.00007 0.00016 0.00002 0.00018 1.83527 R42 2.91223 0.00047 -0.00017 0.00109 0.00092 2.91316 R43 2.90842 0.00013 -0.00137 0.00041 -0.00096 2.90746 R44 2.07063 0.00000 -0.00003 0.00010 0.00007 2.07070 R45 2.72330 -0.00044 0.00016 0.00041 0.00059 2.72389 R46 2.88119 0.00317 -0.00018 0.00234 0.00215 2.88334 R47 2.66852 -0.00003 0.00032 -0.00028 0.00004 2.66856 R48 2.08701 -0.00024 0.00016 -0.00070 -0.00054 2.08647 R49 2.70595 -0.00006 -0.00009 0.00038 0.00029 2.70624 R50 2.07948 -0.00002 0.00041 -0.00032 0.00009 2.07957 R51 2.69335 0.00035 -0.00100 -0.00311 -0.00411 2.68924 R52 2.07527 0.00005 0.00038 0.00061 0.00099 2.07626 R53 2.08168 -0.00047 0.00086 -0.00038 0.00048 2.08216 R54 1.83875 -0.00008 -0.00014 -0.00001 -0.00015 1.83859 R55 2.72596 -0.00083 -0.00084 -0.00066 -0.00150 2.72446 R56 2.87835 -0.00061 -0.00045 0.00038 -0.00007 2.87828 R57 2.07670 0.00002 0.00015 0.00003 0.00018 2.07688 R58 2.90887 -0.00013 0.00024 -0.00130 -0.00105 2.90781 R59 2.68904 0.00054 0.00054 0.00101 0.00155 2.69058 R60 2.07068 0.00010 -0.00026 0.00041 0.00015 2.07083 R61 2.92270 -0.00059 0.00104 0.00055 0.00160 2.92430 R62 2.86480 -0.00042 -0.00045 0.00011 -0.00034 2.86446 R63 2.07429 -0.00019 -0.00069 0.00052 -0.00017 2.07412 R64 2.89460 -0.00140 -0.00118 -0.00005 -0.00120 2.89340 R65 2.73468 0.00048 -0.00376 -0.00053 -0.00429 2.73038 R66 2.06730 0.00018 0.00024 -0.00025 -0.00001 2.06729 R67 1.83695 0.00010 0.00029 -0.00005 0.00024 1.83719 R68 1.82865 0.00008 0.00020 0.00000 0.00020 1.82885 R69 1.85034 0.00070 -0.00454 0.00082 -0.00372 1.84663 R70 2.64362 0.00042 0.00025 0.00193 0.00218 2.64580 R71 2.67676 -0.00032 -0.00028 0.00077 0.00049 2.67725 R72 2.08043 -0.00007 0.00014 -0.00029 -0.00015 2.08028 R73 2.07799 -0.00009 0.00008 -0.00059 -0.00051 2.07748 R74 2.89557 0.00028 -0.00003 0.00043 0.00040 2.89597 R75 2.67288 -0.00090 0.00041 0.00015 0.00056 2.67344 R76 2.07710 -0.00033 0.00033 -0.00033 -0.00000 2.07709 R77 1.83569 -0.00008 0.00015 -0.00027 -0.00011 1.83558 R78 2.66977 0.00088 0.00027 -0.00106 -0.00079 2.66897 R79 2.08382 0.00028 0.00033 -0.00040 -0.00007 2.08375 R80 2.71105 -0.00093 -0.00050 0.00057 0.00006 2.71112 R81 2.07668 0.00013 0.00032 -0.00015 0.00018 2.07686 R82 2.07194 -0.00004 0.00024 -0.00041 -0.00017 2.07177 R83 1.83762 -0.00013 0.00008 -0.00054 -0.00045 1.83717 R84 2.69209 -0.00082 -0.00088 -0.00222 -0.00310 2.68898 R85 2.07285 -0.00009 0.00025 -0.00001 0.00024 2.07309 R86 1.85113 -0.00070 0.00008 -0.00044 -0.00036 1.85077 R87 1.83642 0.00062 -0.00031 -0.00022 -0.00052 1.83590 R88 1.85378 -0.00022 -0.00101 -0.00070 -0.00171 1.85207 R89 1.83027 -0.00008 -0.00004 0.00005 0.00000 1.83028 R90 1.83420 -0.00014 -0.00004 0.00007 0.00002 1.83423 A1 1.80253 -0.00484 0.00280 -0.00045 0.00233 1.80486 A2 1.97216 0.00118 0.00279 -0.00055 0.00225 1.97441 A3 1.94228 -0.00060 -0.00287 -0.00039 -0.00326 1.93902 A4 1.94066 0.00666 0.00040 0.00139 0.00178 1.94244 A5 1.91337 -0.00273 -0.00110 0.00032 -0.00077 1.91260 A6 1.89181 0.00015 -0.00193 -0.00027 -0.00220 1.88961 A7 2.01177 -0.00007 -0.00023 0.00098 0.00068 2.01245 A8 2.01261 -0.01050 -0.00651 -0.00006 -0.00658 2.00603 A9 1.86591 0.00307 0.00408 0.00105 0.00517 1.87107 A10 1.77268 0.00825 0.00170 -0.00568 -0.00404 1.76865 A11 1.89959 -0.00092 -0.00111 0.00082 -0.00029 1.89929 A12 1.89704 0.00039 0.00216 0.00297 0.00517 1.90221 A13 2.07664 0.00234 -0.00239 -0.00396 -0.00635 2.07030 A14 2.00176 -0.00138 -0.00196 -0.00061 -0.00259 1.99917 A15 1.88578 0.00065 0.00186 0.00194 0.00381 1.88959 A16 1.86335 0.00059 0.00114 0.00001 0.00116 1.86451 A17 1.90806 0.00015 -0.00015 -0.00374 -0.00389 1.90417 A18 1.87959 0.00026 -0.00053 0.00180 0.00127 1.88086 A19 1.92464 -0.00026 -0.00035 0.00074 0.00039 1.92503 A20 2.04929 -0.00005 0.00161 0.00198 0.00358 2.05286 A21 1.95033 -0.01978 0.00405 0.00417 0.00821 1.95854 A22 1.88176 0.00377 0.00154 -0.00292 -0.00139 1.88037 A23 1.89740 0.00577 0.00034 -0.00254 -0.00220 1.89521 A24 1.93805 0.00568 -0.00022 -0.00075 -0.00099 1.93706 A25 1.89883 0.00647 -0.00302 0.00118 -0.00184 1.89699 A26 1.89639 -0.00155 -0.00283 0.00073 -0.00209 1.89430 A27 1.82058 -0.00399 -0.00108 0.00643 0.00542 1.82600 A28 1.97410 0.00349 -0.00036 0.00218 0.00185 1.97595 A29 1.92433 -0.00099 0.00099 -0.00211 -0.00114 1.92319 A30 1.93933 0.00266 -0.00069 -0.00286 -0.00368 1.93565 A31 1.91881 -0.00202 -0.00001 -0.00155 -0.00153 1.91728 A32 1.88639 0.00062 0.00109 -0.00202 -0.00091 1.88548 A33 1.92293 0.00108 -0.00071 0.00040 -0.00034 1.92258 A34 1.91793 -0.00067 -0.00131 -0.00323 -0.00451 1.91342 A35 1.91392 -0.00054 0.00014 0.00116 0.00131 1.91523 A36 1.96781 -0.00024 0.00067 0.00167 0.00234 1.97015 A37 1.88571 -0.00004 0.00057 0.00133 0.00190 1.88762 A38 1.85362 0.00038 0.00073 -0.00128 -0.00056 1.85305 A39 1.84485 -0.00228 -0.00289 -0.00477 -0.00767 1.83718 A40 1.90526 -0.00179 0.00174 -0.00326 -0.00156 1.90370 A41 1.99086 0.00262 0.00060 -0.00046 0.00015 1.99101 A42 1.84536 0.00031 -0.00154 0.00015 -0.00139 1.84397 A43 1.85182 -0.00051 -0.00245 0.00212 -0.00032 1.85150 A44 1.95490 0.00012 0.00171 0.00115 0.00287 1.95776 A45 1.91793 -0.00073 0.00011 0.00027 0.00038 1.91832 A46 1.97530 0.02157 0.01393 0.00336 0.01730 1.99260 A47 2.03283 -0.00045 -0.00097 -0.00910 -0.01019 2.02264 A48 1.93568 -0.00169 -0.00125 -0.00504 -0.00634 1.92935 A49 1.92415 0.00052 0.00044 0.00075 0.00122 1.92537 A50 1.86566 0.00044 0.00059 0.00090 0.00150 1.86717 A51 1.93077 0.00027 -0.00078 0.00096 0.00019 1.93096 A52 1.87925 0.00094 0.00186 0.00266 0.00454 1.88379 A53 1.92680 -0.00048 -0.00081 -0.00021 -0.00103 1.92577 A54 1.84099 -0.00027 0.00095 -0.00283 -0.00188 1.83911 A55 2.04100 0.00153 0.00210 0.00059 0.00269 2.04368 A56 1.96213 0.00162 0.00424 -0.00131 0.00293 1.96506 A57 1.90413 -0.00661 -0.00326 -0.00321 -0.00649 1.89764 A58 1.93485 0.00327 -0.00086 0.00208 0.00123 1.93609 A59 1.91727 0.00103 -0.00083 0.00204 0.00130 1.91857 A60 1.82417 -0.00132 -0.00044 0.00144 0.00100 1.82517 A61 1.92019 0.00243 0.00127 -0.00081 0.00041 1.92060 A62 1.96451 -0.00004 -0.00006 -0.00150 -0.00157 1.96294 A63 1.93857 0.00066 0.00169 -0.00403 -0.00230 1.93627 A64 1.84803 -0.00071 -0.00310 0.00084 -0.00228 1.84575 A65 1.98809 -0.00178 -0.00293 0.00560 0.00262 1.99071 A66 1.84800 0.00100 0.00144 0.00058 0.00205 1.85004 A67 1.86571 0.00103 0.00312 -0.00157 0.00153 1.86723 A68 1.93046 -0.00026 -0.00066 0.00034 -0.00036 1.93011 A69 1.89313 0.00015 -0.00118 0.00179 0.00062 1.89375 A70 1.87918 -0.00003 0.00014 -0.00066 -0.00051 1.87867 A71 1.95417 0.00010 -0.00015 0.00107 0.00094 1.95511 A72 1.87753 0.00009 0.00107 -0.00182 -0.00075 1.87678 A73 1.92812 -0.00005 0.00082 -0.00082 -0.00001 1.92811 A74 1.84501 -0.00012 -0.00087 0.00078 -0.00009 1.84493 A75 1.86389 0.00001 0.00012 -0.00305 -0.00294 1.86095 A76 1.92639 -0.00007 -0.00027 0.00184 0.00157 1.92797 A77 1.90996 0.00018 0.00019 0.00000 0.00019 1.91015 A78 1.93668 -0.00035 -0.00076 0.00256 0.00180 1.93848 A79 1.89385 0.00050 0.00033 0.00066 0.00100 1.89484 A80 1.93151 -0.00025 0.00040 -0.00206 -0.00167 1.92984 A81 2.01180 -0.00046 0.00200 -0.00141 0.00073 2.01254 A82 1.90492 -0.00156 -0.00264 -0.00117 -0.00373 1.90119 A83 1.92254 0.00058 0.00011 -0.00032 -0.00025 1.92229 A84 1.86016 0.00031 0.00145 -0.00128 0.00017 1.86033 A85 1.95429 -0.00024 -0.00104 0.00139 0.00034 1.95462 A86 1.89069 0.00119 0.00101 0.00210 0.00308 1.89377 A87 1.92851 -0.00027 0.00119 -0.00082 0.00038 1.92889 A88 1.87734 0.00080 0.00088 -0.00113 -0.00022 1.87713 A89 1.93208 -0.00000 0.00229 -0.00025 0.00202 1.93410 A90 1.95320 -0.00038 -0.00034 -0.00049 -0.00083 1.95237 A91 1.87191 0.00019 -0.00092 -0.00021 -0.00112 1.87079 A92 1.91108 -0.00076 -0.00129 0.00178 0.00046 1.91154 A93 1.91598 0.00018 -0.00066 0.00031 -0.00034 1.91564 A94 1.90244 0.00607 -0.00488 -0.00924 -0.01413 1.88831 A95 1.91381 -0.00046 0.00076 0.00098 0.00172 1.91553 A96 1.91252 -0.00223 0.00010 0.00084 0.00096 1.91348 A97 1.94945 -0.00306 -0.00030 0.00061 0.00028 1.94973 A98 1.90116 -0.00104 0.00443 0.00535 0.00978 1.91094 A99 1.88418 0.00060 -0.00003 0.00166 0.00162 1.88580 A100 1.83642 0.00049 0.00077 0.00106 0.00183 1.83825 A101 1.92123 0.00034 -0.00139 0.00331 0.00192 1.92315 A102 1.99114 0.00057 -0.00052 -0.00162 -0.00214 1.98900 A103 1.89225 -0.00040 -0.00030 -0.00093 -0.00123 1.89102 A104 1.86237 -0.00072 0.00137 -0.00108 0.00030 1.86267 A105 1.90665 0.00007 0.00109 -0.00062 0.00047 1.90712 A106 1.88874 0.00013 -0.00014 0.00091 0.00078 1.88952 A107 1.93318 0.00016 0.00053 -0.00115 -0.00062 1.93256 A108 1.96001 0.00002 -0.00056 -0.00061 -0.00116 1.95885 A109 1.88278 0.00006 0.00044 0.00209 0.00252 1.88531 A110 1.95104 -0.00019 0.00070 -0.00136 -0.00067 1.95037 A111 1.89977 -0.00005 -0.00068 0.00026 -0.00041 1.89936 A112 1.83219 -0.00000 -0.00051 0.00107 0.00056 1.83275 A113 1.90412 0.00156 0.00470 -0.00132 0.00349 1.90761 A114 1.87856 -0.00057 -0.00303 0.00005 -0.00305 1.87551 A115 1.92942 -0.00058 -0.00121 -0.00108 -0.00228 1.92714 A116 1.94024 -0.00011 -0.00241 -0.00005 -0.00252 1.93772 A117 1.89973 -0.00052 0.00165 0.00457 0.00624 1.90597 A118 1.91194 0.00022 0.00020 -0.00227 -0.00206 1.90988 A119 1.92322 -0.00003 -0.00235 -0.00541 -0.00766 1.91557 A120 1.91088 0.00184 0.00426 0.00494 0.00917 1.92005 A121 1.89887 -0.00055 -0.00122 -0.00021 -0.00144 1.89744 A122 1.97711 -0.00114 -0.00125 0.00314 0.00185 1.97896 A123 1.90076 0.00059 0.00140 0.00426 0.00565 1.90641 A124 1.85033 -0.00074 -0.00081 -0.00682 -0.00761 1.84272 A125 1.84102 0.00018 -0.00041 -0.00142 -0.00183 1.83918 A126 1.89940 0.00013 0.00026 -0.00015 0.00011 1.89951 A127 1.93288 -0.00254 -0.00034 0.01238 0.01204 1.94492 A128 2.02000 -0.00006 -0.00009 0.00097 0.00088 2.02088 A129 1.90721 -0.00076 0.00019 -0.00163 -0.00143 1.90578 A130 1.87610 -0.00010 0.00014 0.00097 0.00110 1.87720 A131 1.89548 0.00044 0.00050 0.00133 0.00182 1.89730 A132 1.94586 0.00009 -0.00027 -0.00114 -0.00141 1.94445 A133 1.95683 0.00041 -0.00018 0.00052 0.00034 1.95717 A134 1.87995 -0.00008 -0.00035 0.00006 -0.00029 1.87966 A135 1.92804 -0.00026 0.00077 -0.00119 -0.00043 1.92762 A136 1.97164 0.00044 -0.00270 0.00025 -0.00246 1.96918 A137 1.89430 0.00006 -0.00011 0.00109 0.00096 1.89526 A138 1.94334 -0.00033 0.00023 0.00162 0.00186 1.94520 A139 1.86616 0.00036 -0.00141 0.00044 -0.00097 1.86519 A140 1.85519 -0.00027 0.00339 -0.00222 0.00116 1.85635 A141 1.88541 -0.00019 0.00026 -0.00055 -0.00029 1.88512 A142 1.86871 0.00010 0.00539 0.00008 0.00557 1.87428 A143 1.98239 -0.00197 -0.00310 0.00624 0.00304 1.98543 A144 1.87668 0.00076 0.00032 -0.00372 -0.00346 1.87322 A145 1.97909 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0.01007 -1.04237 D214 1.08761 0.00046 0.01796 -0.00638 0.01159 1.09920 D215 -1.11081 -0.00019 0.01858 -0.01580 0.00275 -1.10806 D216 3.12329 0.00002 0.01868 -0.00858 0.01014 3.13343 D217 1.35591 -0.00109 -0.01407 -0.01447 -0.02857 1.32734 D218 -0.76012 -0.00076 -0.01398 -0.01254 -0.02655 -0.78667 D219 -2.83143 -0.00086 -0.01375 -0.01302 -0.02680 -2.85822 D220 -2.84296 0.00040 -0.01163 -0.01608 -0.02767 -2.87064 D221 1.32419 0.00073 -0.01154 -0.01415 -0.02566 1.29853 D222 -0.74711 0.00063 -0.01131 -0.01462 -0.02590 -0.77301 D223 -0.74272 -0.00017 -0.01094 -0.01190 -0.02284 -0.76556 D224 -2.85875 0.00015 -0.01085 -0.00997 -0.02082 -2.87957 D225 1.35313 0.00005 -0.01062 -0.01044 -0.02107 1.33207 D226 1.03304 0.00001 -0.00505 0.00799 0.00298 1.03602 D227 -3.04976 -0.00142 -0.00632 0.01881 0.01250 -3.03726 D228 -0.98929 -0.00055 -0.00725 0.01246 0.00521 -0.98407 D229 -3.10279 0.00156 -0.00215 0.01262 0.01049 -3.09229 D230 -0.90240 0.00014 -0.00343 0.02345 0.02001 -0.88239 D231 1.15807 0.00101 -0.00436 0.01710 0.01272 1.17080 D232 -1.04854 0.00034 -0.00301 0.00887 0.00588 -1.04266 D233 1.15185 -0.00109 -0.00429 0.01970 0.01540 1.16725 D234 -3.07086 -0.00022 -0.00522 0.01334 0.00811 -3.06275 D235 1.70321 -0.00014 -0.04971 0.03453 -0.01513 1.68808 D236 -0.45095 -0.00067 -0.04896 0.03563 -0.01338 -0.46434 D237 -2.53438 -0.00026 -0.04944 0.03306 -0.01639 -2.55076 D238 -1.00588 0.00016 0.00160 -0.00159 0.00002 -1.00586 D239 1.08419 -0.00006 0.00327 -0.00027 0.00300 1.08720 D240 -3.09934 0.00009 0.00195 0.00162 0.00357 -3.09577 D241 3.01808 -0.00034 -0.00083 0.01973 0.01890 3.03699 D242 0.94675 0.00021 -0.00095 0.02027 0.01931 0.96606 D243 -1.16269 -0.00004 -0.00019 0.02063 0.02044 -1.14224 D244 0.91845 0.00003 -0.00518 0.01013 0.00495 0.92340 D245 -1.24504 0.00020 -0.00693 0.01004 0.00311 -1.24193 D246 2.96144 -0.00003 -0.00625 0.00669 0.00044 2.96188 D247 3.12407 0.00017 -0.00797 0.01077 0.00280 3.12686 D248 0.96057 0.00034 -0.00972 0.01068 0.00096 0.96153 D249 -1.11613 0.00010 -0.00904 0.00733 -0.00171 -1.11784 D250 -1.13965 -0.00011 -0.00463 0.00922 0.00460 -1.13505 D251 2.98005 0.00006 -0.00638 0.00913 0.00276 2.98281 D252 0.90335 -0.00018 -0.00570 0.00578 0.00009 0.90343 D253 1.36189 -0.00059 0.03432 -0.02395 0.01036 1.37226 D254 -0.81953 -0.00032 0.03522 -0.02383 0.01137 -0.80817 D255 -2.84575 -0.00043 0.03477 -0.02391 0.01089 -2.83485 D256 1.69309 -0.00162 0.00473 -0.07270 -0.06795 1.62514 D257 -0.44553 -0.00139 0.00153 -0.08083 -0.07940 -0.52493 D258 -2.52928 -0.00157 0.00397 -0.07817 -0.07411 -2.60339 D259 -2.99467 0.00009 -0.00666 0.01757 0.01091 -2.98376 D260 -0.89713 -0.00028 -0.00685 0.01718 0.01032 -0.88681 D261 1.21091 0.00027 -0.00671 0.01771 0.01100 1.22191 D262 1.06547 0.00026 0.00257 0.00567 0.00825 1.07372 D263 -3.06184 0.00022 0.00447 0.00416 0.00863 -3.05321 D264 -0.98482 0.00035 0.00424 0.00551 0.00975 -0.97507 Item Value Threshold Converged? Maximum Force 0.021573 0.002500 NO RMS Force 0.002040 0.001667 NO Maximum Displacement 0.356977 0.010000 NO RMS Displacement 0.056608 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097081 0.653077 1.603925 2 6 0 -0.698723 -0.670739 1.468515 3 8 0 0.829912 0.729781 0.368162 4 6 0 -0.806020 1.884261 1.795422 5 8 0 -1.941668 -0.718061 2.192339 6 6 0 0.014599 -1.911697 2.013701 7 6 0 1.798748 1.722048 0.226909 8 6 0 -2.066997 1.624785 2.619760 9 8 0 -0.034963 2.912681 2.428982 10 6 0 -2.793325 0.391330 2.094720 11 8 0 1.392579 -1.942387 1.654062 12 8 0 2.805936 1.128549 -0.596771 13 6 0 1.250217 3.027667 -0.420068 14 8 0 -2.885622 2.790552 2.621948 15 8 0 -3.189746 0.703872 0.763523 16 6 0 1.846186 -3.195967 1.231115 17 6 0 3.982592 1.922651 -0.819436 18 6 0 2.340589 3.720233 -1.238080 19 8 0 0.118439 2.737975 -1.235463 20 6 0 -4.004815 -0.261770 0.079635 21 8 0 1.519808 -3.465356 -0.125082 22 6 0 3.367000 -3.261104 1.425945 23 6 0 3.715771 3.429488 -0.652058 24 6 0 5.155300 1.403175 0.006552 25 8 0 2.061021 5.111579 -1.274868 26 6 0 -3.699582 -0.110862 -1.423866 27 6 0 -5.494687 -0.009906 0.369493 28 6 0 2.112460 -2.573860 -1.090323 29 6 0 4.032443 -2.290178 0.455098 30 8 0 3.697790 -2.976013 2.768869 31 8 0 4.665031 4.200284 -1.397466 32 8 0 5.615279 0.194028 -0.586367 33 8 0 -4.589103 -0.940457 -2.197868 34 6 0 -2.281245 -0.509585 -1.810172 35 6 0 -6.381022 -0.871541 -0.546880 36 8 0 -5.815667 -0.199079 1.743675 37 6 0 3.654038 -2.655440 -0.982859 38 6 0 1.639185 -3.009893 -2.462749 39 8 0 5.458887 -2.262596 0.683366 40 6 0 -5.956867 -0.707394 -2.010317 41 8 0 -2.003854 -1.800241 -1.295957 42 8 0 -7.761439 -0.613169 -0.376198 43 8 0 4.333542 -1.889693 -1.955828 44 8 0 0.281662 -2.590419 -2.661317 45 8 0 -6.358820 0.604228 -2.388292 46 1 0 0.800795 0.607315 2.447481 47 1 0 -0.903662 -0.816726 0.407753 48 1 0 -1.120283 2.205925 0.795659 49 1 0 -0.510161 -2.793054 1.631154 50 1 0 -0.063213 -1.907207 3.109590 51 1 0 2.224194 1.981229 1.210423 52 1 0 -1.794706 1.441488 3.664020 53 1 0 -0.667667 3.626525 2.619432 54 1 0 -3.670581 0.142965 2.695307 55 1 0 0.967251 3.697224 0.400548 56 1 0 -3.351572 2.780341 1.767155 57 1 0 1.360078 -3.999751 1.796814 58 1 0 4.244619 1.777394 -1.874584 59 1 0 2.316270 3.295231 -2.254460 60 1 0 -0.187378 3.595005 -1.574829 61 1 0 -3.716523 -1.270922 0.394606 62 1 0 3.675051 -4.287758 1.161090 63 1 0 3.737018 3.734477 0.405083 64 1 0 4.837689 1.250413 1.047202 65 1 0 5.968461 2.146672 0.003455 66 1 0 2.839681 5.519357 -1.692029 67 1 0 -3.849762 0.941353 -1.703461 68 1 0 -5.704447 1.047384 0.172017 69 1 0 1.791788 -1.540701 -0.904766 70 1 0 3.680181 -1.277948 0.674309 71 1 0 4.659628 -2.834513 2.773001 72 1 0 5.405404 4.429467 -0.817869 73 1 0 5.835647 -0.474714 0.091223 74 1 0 -2.219338 -0.493042 -2.909142 75 1 0 -1.584523 0.248453 -1.424764 76 1 0 -6.229556 -1.928880 -0.287606 77 1 0 -5.897554 -1.153544 1.904314 78 1 0 3.940938 -3.704342 -1.165558 79 1 0 1.719961 -4.103417 -2.537198 80 1 0 2.290679 -2.547501 -3.213545 81 1 0 5.874127 -2.866252 0.044362 82 1 0 -6.462551 -1.453691 -2.635462 83 1 0 -1.128631 -2.085916 -1.629985 84 1 0 -7.948807 0.207669 -0.860924 85 1 0 4.532186 -1.002630 -1.589485 86 1 0 -0.046364 -2.998915 -3.475934 87 1 0 -6.173968 0.704399 -3.335878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0993916 0.0475013 0.0410636 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6944.2787533358 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33793640 A.U. after 11 cycles Convg = 0.4609D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011528017 RMS 0.001039098 Step number 121 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 4.39D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00100 0.00175 0.00240 0.00283 0.00301 Eigenvalues --- 0.00347 0.00371 0.00444 0.00459 0.00530 Eigenvalues --- 0.00544 0.00577 0.00654 0.00700 0.00725 Eigenvalues --- 0.00752 0.00836 0.00972 0.01017 0.01044 Eigenvalues --- 0.01078 0.01183 0.01197 0.01282 0.01304 Eigenvalues --- 0.01372 0.01389 0.01466 0.01592 0.01690 Eigenvalues --- 0.02170 0.02427 0.02581 0.02683 0.02886 Eigenvalues --- 0.03002 0.03031 0.03098 0.03256 0.03400 Eigenvalues --- 0.03428 0.03858 0.04190 0.04307 0.04357 Eigenvalues --- 0.04481 0.04489 0.04581 0.04588 0.04635 Eigenvalues --- 0.04658 0.04747 0.04841 0.04907 0.04930 Eigenvalues --- 0.04960 0.05008 0.05066 0.05123 0.05198 Eigenvalues --- 0.05255 0.05317 0.05344 0.05440 0.05587 Eigenvalues --- 0.05615 0.05684 0.05778 0.05841 0.05935 Eigenvalues --- 0.05941 0.06014 0.06081 0.06147 0.06250 Eigenvalues --- 0.06306 0.06332 0.06501 0.06551 0.06638 Eigenvalues --- 0.06730 0.06792 0.06827 0.06874 0.06963 Eigenvalues --- 0.07091 0.07145 0.07187 0.07261 0.07329 Eigenvalues --- 0.07439 0.07564 0.07653 0.07862 0.08068 Eigenvalues --- 0.08370 0.08628 0.08945 0.09056 0.09250 Eigenvalues --- 0.09833 0.10250 0.10518 0.10729 0.11027 Eigenvalues --- 0.11160 0.11205 0.11302 0.11487 0.11544 Eigenvalues --- 0.11981 0.12584 0.12873 0.13648 0.13800 Eigenvalues --- 0.13891 0.14081 0.14422 0.14844 0.15344 Eigenvalues --- 0.15860 0.15919 0.16002 0.16032 0.16043 Eigenvalues --- 0.16120 0.16140 0.16171 0.16176 0.16406 Eigenvalues --- 0.16486 0.16699 0.16860 0.17044 0.17188 Eigenvalues --- 0.17444 0.17693 0.18000 0.18210 0.18663 Eigenvalues --- 0.19019 0.19086 0.19643 0.19713 0.19936 Eigenvalues --- 0.19977 0.20128 0.20489 0.20806 0.21088 Eigenvalues --- 0.21586 0.22158 0.22276 0.22477 0.22943 Eigenvalues --- 0.23656 0.24556 0.24955 0.25594 0.26163 Eigenvalues --- 0.26173 0.26355 0.26819 0.26851 0.27057 Eigenvalues --- 0.27158 0.27291 0.27409 0.27763 0.27857 Eigenvalues --- 0.28090 0.28247 0.28414 0.28838 0.29048 Eigenvalues --- 0.29882 0.30442 0.31482 0.33706 0.33956 Eigenvalues --- 0.34051 0.34191 0.34228 0.34255 0.34273 Eigenvalues --- 0.34296 0.34303 0.34321 0.34368 0.34375 Eigenvalues --- 0.34415 0.34423 0.34437 0.34456 0.34484 Eigenvalues --- 0.34536 0.34548 0.34577 0.34606 0.34629 Eigenvalues --- 0.34681 0.34763 0.34780 0.34822 0.34871 Eigenvalues --- 0.34941 0.35324 0.35625 0.36792 0.37506 Eigenvalues --- 0.37842 0.38004 0.38460 0.38536 0.38778 Eigenvalues --- 0.38937 0.39035 0.40027 0.40051 0.40577 Eigenvalues --- 0.40880 0.41101 0.41245 0.41421 0.41739 Eigenvalues --- 0.41873 0.41983 0.42210 0.42491 0.42798 Eigenvalues --- 0.43172 0.45001 0.45494 0.46146 0.49438 Eigenvalues --- 0.50970 0.51034 0.51156 0.51222 0.51269 Eigenvalues --- 0.51331 0.51373 0.51416 0.51476 0.51482 Eigenvalues --- 0.51641 0.52016 0.52456 0.58303 0.63026 Eigenvalues --- 0.66136 0.92566 1.81451 5.17079 14.84085 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.44801 -0.06909 0.07303 -0.38534 -0.06661 Cosine: 0.931 > 0.670 Length: 0.984 GDIIS step was calculated using 5 of the last 53 vectors. Iteration 1 RMS(Cart)= 0.04736202 RMS(Int)= 0.00079990 Iteration 2 RMS(Cart)= 0.00114621 RMS(Int)= 0.00002548 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00002544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002544 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93007 -0.00168 0.00145 0.00009 0.00154 2.93161 R2 2.71887 -0.00014 -0.00043 -0.00220 -0.00263 2.71624 R3 2.90802 -0.00043 -0.00066 -0.00409 -0.00475 2.90326 R4 2.07775 0.00010 0.00018 0.00043 0.00061 2.07836 R5 2.71955 0.00126 -0.00009 0.00059 0.00051 2.72006 R6 2.89445 0.00081 -0.00039 0.00095 0.00057 2.89502 R7 2.06017 -0.00004 0.00040 0.00098 0.00139 2.06156 R8 2.63425 -0.00099 0.00024 -0.00011 0.00013 2.63437 R9 2.88882 -0.00001 -0.00076 0.00080 0.00003 2.88885 R10 2.70803 -0.00074 0.00036 -0.00167 -0.00131 2.70672 R11 2.07161 0.00023 0.00006 0.00077 0.00083 2.07244 R12 2.64939 0.00160 -0.00126 0.00174 0.00048 2.64987 R13 2.69186 0.00132 -0.00011 -0.00361 -0.00373 2.68813 R14 2.06880 0.00005 -0.00019 0.00042 0.00024 2.06904 R15 2.07616 -0.00003 0.00019 -0.00042 -0.00023 2.07593 R16 2.70245 -0.00087 0.00021 -0.00467 -0.00445 2.69800 R17 2.94222 -0.00019 -0.00023 0.00043 0.00018 2.94240 R18 2.08340 -0.00008 -0.00041 0.00028 -0.00013 2.08327 R19 2.88122 0.00023 -0.00015 -0.00291 -0.00305 2.87816 R20 2.69189 0.00049 -0.00077 0.00204 0.00127 2.69316 R21 2.06855 0.00003 0.00004 -0.00016 -0.00012 2.06843 R22 1.83815 0.00063 0.00027 0.00249 0.00276 1.84091 R23 2.69040 -0.00011 0.00176 -0.00136 0.00040 2.69080 R24 2.06315 -0.00006 -0.00027 -0.00022 -0.00049 2.06267 R25 2.64299 0.00038 0.00135 -0.00239 -0.00105 2.64194 R26 2.71536 -0.00083 0.00128 -0.00078 0.00051 2.71587 R27 2.88931 0.00059 -0.00021 -0.00237 -0.00260 2.88671 R28 2.69225 0.00006 -0.00003 -0.00078 -0.00081 2.69144 R29 2.07163 0.00015 0.00027 0.00133 0.00159 2.07323 R30 1.83983 -0.00001 0.00006 0.00014 0.00020 1.84003 R31 2.71523 0.00061 -0.00073 -0.00056 -0.00129 2.71394 R32 2.68472 0.00003 -0.00244 -0.00430 -0.00673 2.67798 R33 2.90002 0.00063 0.00017 0.00149 0.00167 2.90169 R34 2.07215 -0.00012 -0.00010 -0.00017 -0.00027 2.07188 R35 2.90905 0.00005 -0.00064 -0.00012 -0.00075 2.90830 R36 2.88290 -0.00073 -0.00053 0.00158 0.00105 2.88395 R37 2.07276 0.00001 0.00043 -0.00018 0.00025 2.07301 R38 2.87778 0.00059 0.00088 0.00135 0.00223 2.88000 R39 2.68271 -0.00013 -0.00024 -0.00120 -0.00144 2.68128 R40 2.08234 -0.00005 0.00013 0.00032 0.00044 2.08279 R41 1.83527 0.00003 -0.00003 0.00033 0.00030 1.83557 R42 2.91316 -0.00006 0.00062 0.00093 0.00158 2.91473 R43 2.90746 0.00017 0.00112 -0.00232 -0.00121 2.90625 R44 2.07070 -0.00004 0.00037 -0.00010 0.00027 2.07097 R45 2.72389 0.00169 0.00010 0.00046 0.00055 2.72444 R46 2.88334 -0.00092 0.00066 0.00067 0.00134 2.88468 R47 2.66856 0.00009 0.00037 0.00007 0.00044 2.66900 R48 2.08647 -0.00004 -0.00004 -0.00059 -0.00063 2.08584 R49 2.70624 -0.00025 0.00221 0.00047 0.00267 2.70891 R50 2.07957 -0.00010 -0.00092 -0.00020 -0.00111 2.07846 R51 2.68924 0.00014 0.00078 0.00004 0.00083 2.69007 R52 2.07626 0.00002 0.00012 -0.00038 -0.00026 2.07600 R53 2.08216 -0.00007 -0.00119 -0.00062 -0.00181 2.08035 R54 1.83859 -0.00009 0.00022 -0.00030 -0.00008 1.83852 R55 2.72446 -0.00061 0.00040 -0.00288 -0.00246 2.72199 R56 2.87828 -0.00131 0.00016 0.00083 0.00100 2.87927 R57 2.07688 0.00006 -0.00017 0.00023 0.00006 2.07694 R58 2.90781 0.00009 -0.00079 -0.00035 -0.00115 2.90666 R59 2.69058 0.00029 -0.00037 0.00194 0.00156 2.69215 R60 2.07083 0.00005 0.00040 0.00002 0.00042 2.07125 R61 2.92430 0.00062 -0.00050 0.00197 0.00146 2.92576 R62 2.86446 -0.00014 -0.00003 -0.00085 -0.00088 2.86358 R63 2.07412 -0.00024 0.00045 -0.00109 -0.00064 2.07348 R64 2.89340 -0.00158 -0.00026 -0.00136 -0.00162 2.89177 R65 2.73038 0.00095 -0.00033 0.00411 0.00378 2.73416 R66 2.06729 -0.00019 0.00022 -0.00071 -0.00049 2.06680 R67 1.83719 0.00007 -0.00006 -0.00030 -0.00036 1.83684 R68 1.82885 0.00005 -0.00067 -0.00018 -0.00085 1.82800 R69 1.84663 0.00028 0.00097 0.00236 0.00334 1.84996 R70 2.64580 -0.00013 0.00002 0.00176 0.00180 2.64760 R71 2.67725 -0.00062 -0.00052 0.00038 -0.00014 2.67711 R72 2.08028 0.00007 0.00061 0.00009 0.00070 2.08098 R73 2.07748 -0.00011 -0.00032 -0.00025 -0.00058 2.07690 R74 2.89597 0.00000 0.00061 -0.00022 0.00037 2.89634 R75 2.67344 -0.00114 -0.00111 -0.00066 -0.00177 2.67166 R76 2.07709 -0.00035 -0.00060 -0.00039 -0.00099 2.07610 R77 1.83558 -0.00008 -0.00023 0.00005 -0.00018 1.83540 R78 2.66897 -0.00028 0.00021 -0.00001 0.00020 2.66918 R79 2.08375 0.00023 -0.00064 0.00251 0.00187 2.08562 R80 2.71112 -0.00143 -0.00226 -0.00049 -0.00276 2.70836 R81 2.07686 0.00009 0.00035 0.00028 0.00063 2.07749 R82 2.07177 -0.00002 0.00028 -0.00029 -0.00001 2.07176 R83 1.83717 -0.00021 -0.00034 0.00034 0.00000 1.83717 R84 2.68898 -0.00025 0.00035 -0.00309 -0.00274 2.68624 R85 2.07309 -0.00012 -0.00043 0.00003 -0.00040 2.07269 R86 1.85077 -0.00042 -0.00098 -0.00052 -0.00150 1.84928 R87 1.83590 0.00082 0.00103 -0.00055 0.00048 1.83638 R88 1.85207 0.00067 -0.00010 0.00180 0.00170 1.85377 R89 1.83028 -0.00009 -0.00013 -0.00050 -0.00063 1.82964 R90 1.83423 -0.00019 -0.00031 -0.00028 -0.00059 1.83363 A1 1.80486 -0.00190 -0.00161 0.00010 -0.00147 1.80338 A2 1.97441 0.00105 0.00073 -0.00052 0.00014 1.97455 A3 1.93902 -0.00042 -0.00109 -0.00191 -0.00299 1.93603 A4 1.94244 0.00061 0.00140 0.00132 0.00272 1.94516 A5 1.91260 0.00098 0.00038 -0.00010 0.00025 1.91285 A6 1.88961 -0.00032 0.00017 0.00105 0.00125 1.89085 A7 2.01245 -0.00014 0.00145 -0.00112 0.00024 2.01269 A8 2.00603 -0.00247 -0.00348 -0.00588 -0.00933 1.99670 A9 1.87107 -0.00066 0.00028 0.00070 0.00101 1.87209 A10 1.76865 0.00042 -0.00135 0.00300 0.00164 1.77029 A11 1.89929 0.00093 0.00051 -0.00021 0.00030 1.89960 A12 1.90221 0.00228 0.00287 0.00400 0.00686 1.90907 A13 2.07030 0.00420 -0.00089 -0.00279 -0.00368 2.06662 A14 1.99917 -0.00117 -0.00053 -0.00492 -0.00553 1.99364 A15 1.88959 0.00006 0.00053 0.00578 0.00632 1.89591 A16 1.86451 0.00084 0.00064 -0.00002 0.00064 1.86514 A17 1.90417 0.00037 -0.00098 -0.00169 -0.00262 1.90155 A18 1.88086 0.00013 -0.00023 0.00127 0.00104 1.88190 A19 1.92503 -0.00022 0.00065 -0.00038 0.00025 1.92528 A20 2.05286 0.00050 0.00260 -0.00103 0.00149 2.05435 A21 1.95854 0.00286 -0.00452 -0.00144 -0.00597 1.95258 A22 1.88037 -0.00066 0.00155 0.00065 0.00221 1.88258 A23 1.89521 -0.00101 -0.00128 0.00071 -0.00058 1.89463 A24 1.93706 0.00125 0.00271 -0.00089 0.00182 1.93887 A25 1.89699 -0.00290 0.00168 0.00019 0.00184 1.89883 A26 1.89430 0.00038 -0.00010 0.00089 0.00079 1.89509 A27 1.82600 -0.00217 0.00360 -0.00635 -0.00272 1.82328 A28 1.97595 0.00229 -0.00034 -0.00143 -0.00173 1.97422 A29 1.92319 -0.00029 -0.00119 -0.00045 -0.00165 1.92154 A30 1.93565 -0.00020 0.00142 0.00414 0.00548 1.94113 A31 1.91728 0.00111 -0.00168 0.00250 0.00083 1.91811 A32 1.88548 -0.00072 -0.00173 0.00157 -0.00018 1.88530 A33 1.92258 0.00128 -0.00289 0.00116 -0.00182 1.92077 A34 1.91342 -0.00018 -0.00193 -0.00449 -0.00638 1.90703 A35 1.91523 -0.00086 0.00141 0.00032 0.00175 1.91698 A36 1.97015 -0.00088 0.00093 0.00163 0.00255 1.97271 A37 1.88762 0.00012 0.00142 0.00035 0.00179 1.88941 A38 1.85305 0.00047 0.00136 0.00108 0.00242 1.85547 A39 1.83718 -0.00113 -0.00198 -0.00824 -0.01023 1.82696 A40 1.90370 -0.00144 -0.00021 -0.00066 -0.00092 1.90279 A41 1.99101 0.00288 0.00078 0.00049 0.00127 1.99228 A42 1.84397 0.00049 0.00036 -0.00011 0.00026 1.84424 A43 1.85150 -0.00079 -0.00207 -0.00328 -0.00535 1.84616 A44 1.95776 -0.00005 0.00203 0.00183 0.00388 1.96164 A45 1.91832 -0.00106 -0.00074 0.00187 0.00113 1.91944 A46 1.99260 0.01153 -0.00103 0.01795 0.01692 2.00952 A47 2.02264 0.00066 -0.00095 0.00286 0.00186 2.02450 A48 1.92935 -0.00044 -0.00157 -0.00137 -0.00305 1.92630 A49 1.92537 0.00029 0.00088 0.00170 0.00262 1.92799 A50 1.86717 -0.00013 -0.00068 -0.00149 -0.00214 1.86503 A51 1.93096 0.00014 0.00156 -0.00209 -0.00050 1.93046 A52 1.88379 0.00028 -0.00012 0.00500 0.00490 1.88869 A53 1.92577 -0.00014 -0.00017 -0.00167 -0.00186 1.92391 A54 1.83911 0.00010 -0.00132 -0.00014 -0.00146 1.83764 A55 2.04368 0.00031 0.00099 0.00185 0.00284 2.04652 A56 1.96506 0.00210 -0.00314 0.00361 0.00050 1.96556 A57 1.89764 -0.00266 0.00019 -0.00480 -0.00460 1.89304 A58 1.93609 0.00093 -0.00013 0.00102 0.00087 1.93696 A59 1.91857 -0.00007 0.00231 -0.00209 0.00015 1.91872 A60 1.82517 0.00066 0.00214 0.00180 0.00395 1.82913 A61 1.92060 -0.00085 -0.00131 0.00072 -0.00058 1.92002 A62 1.96294 0.00004 -0.00053 0.00030 -0.00029 1.96266 A63 1.93627 -0.00249 -0.00019 -0.00023 -0.00040 1.93587 A64 1.84575 0.00075 0.00171 -0.00282 -0.00111 1.84464 A65 1.99071 0.00279 0.00160 0.00253 0.00415 1.99486 A66 1.85004 -0.00062 -0.00157 -0.00058 -0.00215 1.84789 A67 1.86723 -0.00053 -0.00110 0.00034 -0.00077 1.86647 A68 1.93011 0.00039 -0.00078 0.00029 -0.00058 1.92953 A69 1.89375 -0.00032 0.00213 -0.00243 -0.00027 1.89348 A70 1.87867 -0.00005 -0.00055 0.00013 -0.00042 1.87825 A71 1.95511 0.00022 0.00034 0.00191 0.00228 1.95739 A72 1.87678 -0.00039 -0.00043 -0.00134 -0.00175 1.87503 A73 1.92811 0.00015 -0.00080 0.00144 0.00063 1.92874 A74 1.84493 -0.00010 0.00033 -0.00189 -0.00157 1.84336 A75 1.86095 0.00066 -0.00278 -0.00279 -0.00553 1.85542 A76 1.92797 -0.00057 0.00139 0.00170 0.00313 1.93110 A77 1.91015 0.00020 0.00038 0.00030 0.00066 1.91081 A78 1.93848 -0.00058 0.00175 0.00068 0.00234 1.94082 A79 1.89484 0.00034 0.00041 0.00157 0.00200 1.89684 A80 1.92984 -0.00001 -0.00120 -0.00148 -0.00267 1.92716 A81 2.01254 -0.00152 -0.00285 -0.00464 -0.00758 2.00496 A82 1.90119 0.00083 0.00197 -0.00464 -0.00273 1.89846 A83 1.92229 -0.00045 -0.00075 -0.00233 -0.00306 1.91923 A84 1.86033 -0.00005 -0.00172 0.00325 0.00154 1.86186 A85 1.95462 -0.00067 0.00131 0.00154 0.00286 1.95748 A86 1.89377 0.00030 -0.00075 0.00111 0.00038 1.89414 A87 1.92889 0.00009 -0.00017 0.00112 0.00094 1.92983 A88 1.87713 -0.00078 -0.00120 -0.00053 -0.00176 1.87536 A89 1.93410 0.00027 -0.00388 -0.00237 -0.00621 1.92789 A90 1.95237 0.00026 0.00052 0.00130 0.00181 1.95419 A91 1.87079 0.00015 0.00400 0.00017 0.00418 1.87497 A92 1.91154 0.00024 0.00069 0.00192 0.00261 1.91416 A93 1.91564 -0.00015 0.00008 -0.00048 -0.00044 1.91520 A94 1.88831 -0.00261 0.00020 0.00390 0.00409 1.89240 A95 1.91553 0.00029 0.00145 0.00058 0.00203 1.91756 A96 1.91348 0.00089 -0.00339 -0.00126 -0.00465 1.90883 A97 1.94973 0.00100 -0.00073 0.00163 0.00088 1.95061 A98 1.91094 0.00068 -0.00050 -0.00335 -0.00385 1.90709 A99 1.88580 -0.00023 0.00287 -0.00160 0.00128 1.88709 A100 1.83825 0.00036 -0.00169 0.00091 -0.00078 1.83746 A101 1.92315 0.00053 0.00248 0.00217 0.00460 1.92775 A102 1.98900 -0.00014 -0.00022 -0.00145 -0.00165 1.98735 A103 1.89102 -0.00012 -0.00017 -0.00192 -0.00208 1.88894 A104 1.86267 -0.00068 -0.00120 -0.00045 -0.00162 1.86105 A105 1.90712 -0.00009 -0.00137 0.00059 -0.00077 1.90635 A106 1.88952 0.00050 0.00038 0.00116 0.00152 1.89104 A107 1.93256 0.00019 -0.00342 -0.00103 -0.00455 1.92801 A108 1.95885 0.00013 0.00160 -0.00026 0.00140 1.96025 A109 1.88531 -0.00011 -0.00020 0.00101 0.00082 1.88613 A110 1.95037 -0.00022 0.00047 0.00025 0.00076 1.95114 A111 1.89936 0.00002 0.00191 0.00009 0.00202 1.90138 A112 1.83275 -0.00003 -0.00014 0.00004 -0.00012 1.83263 A113 1.90761 0.00084 -0.00412 0.00526 0.00107 1.90868 A114 1.87551 0.00036 0.00093 -0.00316 -0.00220 1.87331 A115 1.92714 -0.00033 -0.00072 -0.00034 -0.00106 1.92608 A116 1.93772 -0.00140 0.00327 0.00144 0.00477 1.94249 A117 1.90597 -0.00004 0.00287 -0.00042 0.00244 1.90842 A118 1.90988 0.00057 -0.00229 -0.00279 -0.00511 1.90477 A119 1.91557 -0.00038 -0.00321 -0.00226 -0.00551 1.91006 A120 1.92005 0.00015 0.00124 -0.00154 -0.00029 1.91975 A121 1.89744 -0.00012 0.00034 -0.00027 0.00009 1.89753 A122 1.97896 0.00024 0.00111 -0.00183 -0.00071 1.97824 A123 1.90641 0.00030 0.00222 0.00583 0.00805 1.91446 A124 1.84272 -0.00019 -0.00159 0.00033 -0.00128 1.84144 A125 1.83918 0.00022 0.00011 0.00398 0.00409 1.84327 A126 1.89951 0.00007 -0.00048 -0.00022 -0.00070 1.89881 A127 1.94492 0.00122 0.00225 0.00014 0.00239 1.94731 A128 2.02088 -0.00011 -0.00074 -0.00034 -0.00117 2.01970 A129 1.90578 -0.00193 -0.00183 0.00028 -0.00156 1.90422 A130 1.87720 -0.00002 -0.00228 -0.00131 -0.00359 1.87361 A131 1.89730 0.00076 0.00146 0.00107 0.00253 1.89984 A132 1.94445 0.00065 0.00037 -0.00031 0.00005 1.94450 A133 1.95717 0.00072 0.00164 0.00038 0.00202 1.95919 A134 1.87966 -0.00016 0.00056 -0.00016 0.00040 1.88006 A135 1.92762 -0.00019 -0.00321 -0.00077 -0.00412 1.92349 A136 1.96918 0.00068 0.00428 -0.00129 0.00304 1.97222 A137 1.89526 -0.00001 -0.00009 0.00121 0.00117 1.89644 A138 1.94520 -0.00055 -0.00086 0.00113 0.00036 1.94555 A139 1.86519 0.00037 0.00291 0.00001 0.00294 1.86812 A140 1.85635 -0.00030 -0.00305 -0.00018 -0.00325 1.85310 A141 1.88512 -0.00008 0.00038 -0.00012 0.00026 1.88538 A142 1.87428 0.00017 -0.00157 0.00393 0.00225 1.87653 A143 1.98543 0.00024 0.00575 -0.01156 -0.00577 1.97966 A144 1.87322 -0.00029 -0.00232 -0.00070 -0.00300 1.87022 A145 1.98093 -0.00054 0.00112 0.00455 0.00569 1.98663 A146 1.89466 0.00013 0.00142 -0.00677 -0.00534 1.88932 A147 1.85086 0.00030 -0.00470 0.01021 0.00551 1.85637 A148 1.91415 -0.00027 -0.00247 -0.00550 -0.00797 1.90618 A149 1.90139 -0.00005 -0.00050 0.00197 0.00147 1.90285 A150 1.88934 -0.00004 -0.00035 0.00112 0.00078 1.89012 A151 1.92953 0.00015 0.00088 -0.00035 0.00053 1.93006 A152 1.92218 0.00020 0.00299 0.00279 0.00578 1.92796 A153 1.90666 0.00002 -0.00061 0.00001 -0.00060 1.90606 A154 1.88176 0.00060 0.00139 0.00192 0.00331 1.88507 A155 1.96111 0.00009 -0.00116 -0.00182 -0.00309 1.95801 A156 1.97557 0.00005 -0.00057 -0.00001 -0.00055 1.97502 A157 1.83458 -0.00011 0.00082 -0.00229 -0.00144 1.83314 A158 1.84856 -0.00043 -0.00101 0.00143 0.00042 1.84898 A159 1.92168 0.00016 0.00050 0.00061 0.00115 1.92283 A160 1.92355 0.00026 0.00154 0.00218 0.00371 1.92726 A161 1.89327 -0.00033 0.00480 0.00064 0.00544 1.89871 A162 1.85698 -0.00184 -0.00389 0.00016 -0.00374 1.85324 A163 1.90787 0.00000 -0.00043 0.00578 0.00535 1.91322 A164 1.88974 0.00069 0.00251 0.00065 0.00316 1.89290 A165 1.87617 0.00044 0.00177 0.00207 0.00384 1.88001 D1 -2.64825 -0.00004 0.00990 -0.01311 -0.00321 -2.65146 D2 1.58657 0.00141 0.01332 -0.01175 0.00157 1.58814 D3 -0.53063 0.00057 0.01169 -0.01359 -0.00191 -0.53254 D4 -0.54486 0.00005 0.01094 -0.01173 -0.00078 -0.54564 D5 -2.59322 0.00150 0.01437 -0.01037 0.00400 -2.58922 D6 1.57276 0.00066 0.01273 -0.01220 0.00052 1.57328 D7 1.58464 0.00007 0.01087 -0.01215 -0.00129 1.58335 D8 -0.46372 0.00152 0.01430 -0.01079 0.00349 -0.46023 D9 -2.58093 0.00069 0.01266 -0.01262 0.00002 -2.58091 D10 -2.99331 0.00252 -0.01170 0.00785 -0.00388 -2.99719 D11 1.16488 0.00210 -0.01232 0.00772 -0.00457 1.16031 D12 -0.92459 0.00148 -0.01365 0.00565 -0.00801 -0.93260 D13 0.61281 0.00038 -0.00052 0.01355 0.01300 0.62581 D14 2.74167 0.00012 -0.00174 0.01235 0.01058 2.75225 D15 -1.46842 0.00034 -0.00035 0.01493 0.01458 -1.45384 D16 2.63600 -0.00093 -0.00116 0.01422 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0.01736 -1.10048 D250 -1.13505 -0.00017 0.01365 0.00466 0.01833 -1.11672 D251 2.98281 0.00000 0.01579 0.00483 0.02065 3.00345 D252 0.90343 -0.00015 0.01428 0.00108 0.01537 0.91880 D253 1.37226 -0.00064 -0.04869 -0.00586 -0.05459 1.31766 D254 -0.80817 -0.00048 -0.04705 -0.00473 -0.05173 -0.85990 D255 -2.83485 -0.00046 -0.04830 -0.00522 -0.05353 -2.88838 D256 1.62514 -0.00014 -0.04564 0.08722 0.04157 1.66671 D257 -0.52493 -0.00013 -0.04898 0.08753 0.03859 -0.48635 D258 -2.60339 -0.00017 -0.04829 0.08656 0.03824 -2.56514 D259 -2.98376 0.00006 0.00349 0.02898 0.03246 -2.95130 D260 -0.88681 -0.00009 0.00185 0.02768 0.02952 -0.85729 D261 1.22191 0.00016 0.00360 0.02930 0.03292 1.25483 D262 1.07372 0.00030 0.02467 0.02385 0.04857 1.12229 D263 -3.05321 0.00014 0.02213 0.02257 0.04465 -3.00856 D264 -0.97507 0.00023 0.02296 0.02528 0.04824 -0.92682 Item Value Threshold Converged? Maximum Force 0.011528 0.002500 NO RMS Force 0.001039 0.001667 YES Maximum Displacement 0.268576 0.010000 NO RMS Displacement 0.047219 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088139 0.595406 1.611182 2 6 0 -0.702330 -0.729391 1.447697 3 8 0 0.823811 0.696288 0.380473 4 6 0 -0.818750 1.816889 1.825360 5 8 0 -1.946125 -0.797087 2.168973 6 6 0 0.024125 -1.969471 1.978183 7 6 0 1.785475 1.698662 0.262890 8 6 0 -2.068738 1.531862 2.657983 9 8 0 -0.056602 2.845570 2.467644 10 6 0 -2.798282 0.314679 2.104868 11 8 0 1.392479 -1.988695 1.589934 12 8 0 2.803930 1.121695 -0.554571 13 6 0 1.229320 3.008083 -0.369977 14 8 0 -2.883961 2.700167 2.697373 15 8 0 -3.195751 0.668623 0.784164 16 6 0 1.863731 -3.224235 1.136150 17 6 0 3.975178 1.927694 -0.764375 18 6 0 2.312265 3.701937 -1.194173 19 8 0 0.089271 2.726516 -1.175890 20 6 0 -4.009383 -0.273154 0.067501 21 8 0 1.567361 -3.451918 -0.230809 22 6 0 3.382143 -3.277003 1.358471 23 6 0 3.690525 3.431472 -0.602629 24 6 0 5.145204 1.416594 0.071605 25 8 0 2.016519 5.088544 -1.249375 26 6 0 -3.717582 -0.046195 -1.429954 27 6 0 -5.498456 -0.053936 0.383423 28 6 0 2.160241 -2.508100 -1.145267 29 6 0 4.048165 -2.249817 0.446592 30 8 0 3.678173 -3.051043 2.720861 31 8 0 4.638085 4.204143 -1.350972 32 8 0 5.650558 0.233430 -0.537621 33 8 0 -4.609429 -0.834032 -2.241569 34 6 0 -2.301272 -0.423488 -1.846139 35 6 0 -6.377796 -0.884177 -0.567013 36 8 0 -5.805379 -0.313630 1.750137 37 6 0 3.701692 -2.562168 -1.010833 38 6 0 1.715779 -2.892585 -2.542007 39 8 0 5.471802 -2.211107 0.701850 40 6 0 -5.977086 -0.622582 -2.023067 41 8 0 -2.023410 -1.740430 -1.404096 42 8 0 -7.761146 -0.673533 -0.365128 43 8 0 4.375871 -1.745232 -1.945267 44 8 0 0.344878 -2.515092 -2.721455 45 8 0 -6.389821 0.707369 -2.308615 46 1 0 0.789418 0.532700 2.456095 47 1 0 -0.905010 -0.856204 0.383287 48 1 0 -1.145273 2.148748 0.832397 49 1 0 -0.503703 -2.853202 1.605094 50 1 0 -0.032467 -1.965150 3.075251 51 1 0 2.196686 1.947333 1.255058 52 1 0 -1.784800 1.320082 3.693651 53 1 0 -0.706452 3.540874 2.675597 54 1 0 -3.674334 0.049248 2.699414 55 1 0 0.953044 3.670222 0.460011 56 1 0 -3.352078 2.715508 1.843720 57 1 0 1.377587 -4.049688 1.669411 58 1 0 4.248422 1.785537 -1.817235 59 1 0 2.294831 3.262851 -2.204947 60 1 0 -0.190615 3.582019 -1.540964 61 1 0 -3.708252 -1.292835 0.333193 62 1 0 3.712357 -4.284585 1.051770 63 1 0 3.708246 3.742430 0.452222 64 1 0 4.815307 1.234377 1.103508 65 1 0 5.937965 2.180063 0.095323 66 1 0 2.789156 5.498730 -1.675189 67 1 0 -3.871443 1.019032 -1.652598 68 1 0 -5.723677 1.008977 0.239076 69 1 0 1.811540 -1.491563 -0.923922 70 1 0 3.676974 -1.254940 0.708543 71 1 0 4.639562 -2.913263 2.760289 72 1 0 5.329059 4.516590 -0.750410 73 1 0 5.800837 -0.474761 0.121350 74 1 0 -2.250583 -0.348725 -2.943635 75 1 0 -1.600283 0.312501 -1.427992 76 1 0 -6.198644 -1.950121 -0.370421 77 1 0 -5.878170 -1.275396 1.864298 78 1 0 4.010949 -3.599769 -1.224873 79 1 0 1.838018 -3.977478 -2.671072 80 1 0 2.354940 -2.369297 -3.262828 81 1 0 5.911568 -2.767703 0.037051 82 1 0 -6.484422 -1.331940 -2.688227 83 1 0 -1.131583 -1.995870 -1.715615 84 1 0 -7.963360 0.192241 -0.757404 85 1 0 4.583623 -0.878487 -1.535507 86 1 0 0.021753 -2.914917 -3.541912 87 1 0 -6.259448 0.859595 -3.258008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1004722 0.0473349 0.0411598 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6951.8494975036 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33815854 A.U. after 11 cycles Convg = 0.4296D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016889479 RMS 0.001700979 Step number 122 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.51D-01 RLast= 3.87D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00106 0.00167 0.00232 0.00292 0.00307 Eigenvalues --- 0.00347 0.00367 0.00441 0.00463 0.00531 Eigenvalues --- 0.00546 0.00592 0.00654 0.00706 0.00728 Eigenvalues --- 0.00752 0.00841 0.01011 0.01025 0.01042 Eigenvalues --- 0.01077 0.01147 0.01215 0.01281 0.01303 Eigenvalues --- 0.01367 0.01411 0.01464 0.01591 0.01690 Eigenvalues --- 0.02170 0.02428 0.02578 0.02702 0.02890 Eigenvalues --- 0.03012 0.03024 0.03102 0.03262 0.03427 Eigenvalues --- 0.03532 0.03879 0.04201 0.04316 0.04374 Eigenvalues --- 0.04489 0.04546 0.04572 0.04592 0.04642 Eigenvalues --- 0.04659 0.04746 0.04841 0.04905 0.04930 Eigenvalues --- 0.04966 0.05026 0.05074 0.05134 0.05209 Eigenvalues --- 0.05269 0.05338 0.05355 0.05427 0.05602 Eigenvalues --- 0.05625 0.05691 0.05792 0.05854 0.05941 Eigenvalues --- 0.05948 0.06015 0.06082 0.06143 0.06225 Eigenvalues --- 0.06317 0.06340 0.06492 0.06549 0.06609 Eigenvalues --- 0.06725 0.06773 0.06812 0.06871 0.06956 Eigenvalues --- 0.07074 0.07156 0.07190 0.07272 0.07355 Eigenvalues --- 0.07411 0.07575 0.07652 0.07869 0.08001 Eigenvalues --- 0.08384 0.08582 0.08959 0.09055 0.09310 Eigenvalues --- 0.09796 0.10257 0.10449 0.10706 0.11012 Eigenvalues --- 0.11153 0.11181 0.11295 0.11459 0.11515 Eigenvalues --- 0.11915 0.12562 0.12968 0.13652 0.13784 Eigenvalues --- 0.13899 0.14021 0.14403 0.14864 0.15321 Eigenvalues --- 0.15857 0.15942 0.16004 0.16031 0.16038 Eigenvalues --- 0.16107 0.16146 0.16174 0.16187 0.16402 Eigenvalues --- 0.16473 0.16679 0.16846 0.17039 0.17179 Eigenvalues --- 0.17451 0.17675 0.17984 0.18257 0.18642 Eigenvalues --- 0.19013 0.19074 0.19591 0.19734 0.19925 Eigenvalues --- 0.20020 0.20213 0.20584 0.20656 0.20993 Eigenvalues --- 0.21474 0.22013 0.22318 0.22416 0.22925 Eigenvalues --- 0.23801 0.24596 0.24982 0.25535 0.26157 Eigenvalues --- 0.26161 0.26379 0.26819 0.26839 0.27089 Eigenvalues --- 0.27150 0.27274 0.27418 0.27735 0.27854 Eigenvalues --- 0.28089 0.28249 0.28432 0.28785 0.29057 Eigenvalues --- 0.29924 0.30357 0.31484 0.33655 0.33926 Eigenvalues --- 0.34042 0.34192 0.34223 0.34259 0.34273 Eigenvalues --- 0.34299 0.34302 0.34323 0.34366 0.34374 Eigenvalues --- 0.34414 0.34424 0.34435 0.34454 0.34491 Eigenvalues --- 0.34532 0.34549 0.34578 0.34610 0.34629 Eigenvalues --- 0.34680 0.34760 0.34781 0.34808 0.34865 Eigenvalues --- 0.34934 0.35317 0.35486 0.36787 0.37478 Eigenvalues --- 0.37808 0.38019 0.38412 0.38536 0.38704 Eigenvalues --- 0.38970 0.39041 0.40024 0.40056 0.40548 Eigenvalues --- 0.40877 0.41102 0.41247 0.41421 0.41744 Eigenvalues --- 0.41870 0.41983 0.42221 0.42504 0.42798 Eigenvalues --- 0.43177 0.44868 0.45539 0.46114 0.49899 Eigenvalues --- 0.50959 0.51031 0.51158 0.51226 0.51269 Eigenvalues --- 0.51320 0.51369 0.51415 0.51469 0.51485 Eigenvalues --- 0.51658 0.52034 0.52451 0.57420 0.62534 Eigenvalues --- 0.66204 0.91431 1.78969 5.64284 16.05079 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.48459 0.73540 -0.04096 0.34445 -0.28042 DIIS coeff's: -0.76076 0.61279 -0.19232 -0.01947 0.58781 DIIS coeff's: -0.47111 Cosine: 0.305 > 0.000 Length: 1.253 GDIIS step was calculated using 11 of the last 54 vectors. Iteration 1 RMS(Cart)= 0.04793426 RMS(Int)= 0.00049066 Iteration 2 RMS(Cart)= 0.00112350 RMS(Int)= 0.00003697 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00003697 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93161 0.00536 0.00093 -0.00058 0.00035 2.93196 R2 2.71624 0.00038 0.00190 0.00086 0.00276 2.71900 R3 2.90326 0.00144 0.00223 0.00000 0.00224 2.90550 R4 2.07836 0.00006 -0.00051 -0.00002 -0.00053 2.07783 R5 2.72006 0.00100 -0.00087 0.00054 -0.00033 2.71972 R6 2.89502 0.00083 -0.00081 -0.00002 -0.00083 2.89419 R7 2.06156 -0.00014 -0.00052 -0.00023 -0.00075 2.06081 R8 2.63437 0.00261 0.00050 0.00051 0.00102 2.63539 R9 2.88885 -0.00086 -0.00044 0.00025 -0.00019 2.88866 R10 2.70672 -0.00021 0.00048 -0.00054 -0.00006 2.70666 R11 2.07244 -0.00019 -0.00033 0.00013 -0.00021 2.07223 R12 2.64987 -0.00008 -0.00096 0.00109 0.00013 2.64999 R13 2.68813 -0.00072 0.00292 -0.00168 0.00124 2.68937 R14 2.06904 0.00022 -0.00064 0.00042 -0.00023 2.06881 R15 2.07593 -0.00001 0.00031 -0.00006 0.00024 2.07617 R16 2.69800 0.00113 0.00200 -0.00086 0.00118 2.69918 R17 2.94240 0.00081 -0.00040 -0.00062 -0.00105 2.94136 R18 2.08327 -0.00001 -0.00011 0.00025 0.00014 2.08342 R19 2.87816 -0.00263 0.00121 -0.00085 0.00036 2.87852 R20 2.69316 0.00047 -0.00046 0.00084 0.00038 2.69354 R21 2.06843 0.00003 0.00005 -0.00007 -0.00002 2.06841 R22 1.84091 -0.00041 -0.00086 0.00015 -0.00070 1.84020 R23 2.69080 -0.00023 -0.00024 -0.00066 -0.00090 2.68990 R24 2.06267 -0.00000 0.00036 -0.00019 0.00017 2.06284 R25 2.64194 0.00240 -0.00009 -0.00065 -0.00074 2.64120 R26 2.71587 0.00302 0.00156 0.00031 0.00190 2.71777 R27 2.88671 -0.00065 0.00089 0.00032 0.00116 2.88787 R28 2.69144 0.00029 0.00060 0.00012 0.00072 2.69216 R29 2.07323 -0.00033 -0.00043 -0.00015 -0.00058 2.07265 R30 1.84003 -0.00001 -0.00015 0.00005 -0.00010 1.83993 R31 2.71394 0.00069 -0.00010 0.00092 0.00082 2.71476 R32 2.67798 0.00034 0.00183 0.00047 0.00227 2.68026 R33 2.90169 -0.00020 -0.00102 0.00117 0.00019 2.90188 R34 2.07188 -0.00001 -0.00002 0.00011 0.00008 2.07196 R35 2.90830 -0.00079 -0.00053 0.00063 0.00010 2.90839 R36 2.88395 0.00080 -0.00035 -0.00030 -0.00065 2.88330 R37 2.07301 -0.00014 -0.00001 0.00003 0.00002 2.07303 R38 2.88000 -0.00106 -0.00119 0.00023 -0.00095 2.87906 R39 2.68128 0.00020 0.00040 -0.00008 0.00032 2.68159 R40 2.08279 -0.00014 -0.00002 -0.00008 -0.00010 2.08269 R41 1.83557 0.00005 -0.00024 0.00014 -0.00010 1.83547 R42 2.91473 0.00045 -0.00048 0.00036 -0.00011 2.91462 R43 2.90625 0.00032 0.00093 -0.00092 0.00001 2.90626 R44 2.07097 -0.00013 0.00000 -0.00040 -0.00040 2.07057 R45 2.72444 -0.00128 -0.00080 0.00059 -0.00023 2.72421 R46 2.88468 0.00035 -0.00084 0.00032 -0.00050 2.88418 R47 2.66900 -0.00010 0.00007 -0.00031 -0.00025 2.66875 R48 2.08584 -0.00001 0.00009 -0.00026 -0.00016 2.08568 R49 2.70891 -0.00050 0.00004 -0.00095 -0.00091 2.70800 R50 2.07846 0.00005 0.00012 0.00016 0.00027 2.07873 R51 2.69007 -0.00147 -0.00019 -0.00185 -0.00204 2.68803 R52 2.07600 -0.00011 0.00023 -0.00003 0.00020 2.07620 R53 2.08035 0.00011 0.00028 0.00052 0.00080 2.08115 R54 1.83852 0.00002 0.00011 -0.00012 -0.00001 1.83851 R55 2.72199 -0.00003 0.00149 -0.00094 0.00055 2.72254 R56 2.87927 -0.00006 -0.00050 0.00027 -0.00022 2.87905 R57 2.07694 0.00004 -0.00028 0.00020 -0.00008 2.07686 R58 2.90666 0.00027 0.00019 -0.00040 -0.00020 2.90646 R59 2.69215 -0.00012 -0.00063 0.00075 0.00013 2.69227 R60 2.07125 -0.00008 -0.00019 0.00021 0.00002 2.07128 R61 2.92576 -0.00082 -0.00049 -0.00032 -0.00086 2.92490 R62 2.86358 0.00011 0.00034 -0.00001 0.00033 2.86391 R63 2.07348 -0.00032 0.00105 -0.00024 0.00081 2.07429 R64 2.89177 0.00163 0.00053 -0.00032 0.00023 2.89200 R65 2.73416 0.00051 -0.00017 0.00174 0.00156 2.73573 R66 2.06680 -0.00021 0.00069 -0.00076 -0.00007 2.06672 R67 1.83684 0.00004 -0.00001 -0.00011 -0.00012 1.83672 R68 1.82800 0.00025 0.00014 0.00030 0.00044 1.82844 R69 1.84996 0.00060 0.00003 0.00249 0.00251 1.85248 R70 2.64760 0.00002 -0.00043 0.00035 -0.00008 2.64752 R71 2.67711 -0.00010 0.00011 0.00098 0.00109 2.67820 R72 2.08098 -0.00000 -0.00025 -0.00020 -0.00045 2.08053 R73 2.07690 -0.00018 0.00039 -0.00051 -0.00012 2.07678 R74 2.89634 -0.00023 0.00017 -0.00020 -0.00004 2.89630 R75 2.67166 -0.00031 0.00039 0.00023 0.00062 2.67229 R76 2.07610 -0.00017 0.00014 -0.00010 0.00004 2.07615 R77 1.83540 0.00000 -0.00004 -0.00015 -0.00019 1.83521 R78 2.66918 -0.00118 -0.00024 -0.00070 -0.00093 2.66824 R79 2.08562 -0.00016 -0.00106 -0.00024 -0.00130 2.08432 R80 2.70836 0.00006 0.00056 0.00070 0.00127 2.70963 R81 2.07749 -0.00005 -0.00017 -0.00018 -0.00035 2.07714 R82 2.07176 0.00003 0.00009 -0.00019 -0.00011 2.07166 R83 1.83717 0.00010 -0.00017 -0.00002 -0.00019 1.83698 R84 2.68624 0.00023 0.00082 -0.00080 0.00002 2.68626 R85 2.07269 -0.00011 0.00008 -0.00008 -0.00000 2.07269 R86 1.84928 0.00007 0.00021 -0.00001 0.00020 1.84948 R87 1.83638 0.00064 0.00027 -0.00023 0.00005 1.83642 R88 1.85377 0.00012 -0.00056 0.00084 0.00028 1.85406 R89 1.82964 0.00011 0.00009 0.00003 0.00012 1.82976 R90 1.83363 -0.00004 0.00012 -0.00010 0.00002 1.83365 A1 1.80338 0.00713 -0.00075 -0.00019 -0.00092 1.80246 A2 1.97455 -0.00223 0.00050 0.00008 0.00049 1.97504 A3 1.93603 0.00084 0.00188 0.00038 0.00227 1.93831 A4 1.94516 -0.00334 0.00010 -0.00130 -0.00120 1.94396 A5 1.91285 -0.00196 -0.00078 0.00018 -0.00061 1.91224 A6 1.89085 -0.00030 -0.00090 0.00080 -0.00007 1.89078 A7 2.01269 -0.00136 0.00307 -0.00022 0.00270 2.01540 A8 1.99670 0.00603 0.00302 0.00047 0.00351 2.00021 A9 1.87209 0.00096 -0.00147 0.00007 -0.00137 1.87072 A10 1.77029 -0.00322 -0.00106 -0.00227 -0.00335 1.76693 A11 1.89960 -0.00045 -0.00105 0.00103 0.00000 1.89960 A12 1.90907 -0.00242 -0.00279 0.00099 -0.00177 1.90730 A13 2.06662 -0.01391 -0.00011 -0.00031 -0.00042 2.06620 A14 1.99364 0.00174 0.00341 0.00046 0.00380 1.99744 A15 1.89591 -0.00059 -0.00206 0.00020 -0.00184 1.89407 A16 1.86514 -0.00031 -0.00051 -0.00015 -0.00065 1.86449 A17 1.90155 -0.00169 0.00057 -0.00067 -0.00008 1.90147 A18 1.88190 0.00059 -0.00252 0.00046 -0.00204 1.87986 A19 1.92528 0.00030 0.00113 -0.00030 0.00081 1.92609 A20 2.05435 0.00155 0.00029 0.00128 0.00145 2.05580 A21 1.95258 0.00796 -0.00255 0.00316 0.00058 1.95316 A22 1.88258 -0.00146 0.00050 -0.00181 -0.00134 1.88124 A23 1.89463 -0.00242 -0.00047 -0.00013 -0.00058 1.89405 A24 1.93887 -0.00623 0.00131 -0.00237 -0.00113 1.93774 A25 1.89883 0.00138 0.00102 0.00065 0.00164 1.90047 A26 1.89509 0.00065 0.00037 0.00048 0.00083 1.89592 A27 1.82328 0.00577 0.00375 -0.00055 0.00327 1.82654 A28 1.97422 -0.00555 -0.00063 0.00227 0.00172 1.97594 A29 1.92154 0.00028 0.00031 -0.00070 -0.00043 1.92111 A30 1.94113 0.00026 -0.00148 -0.00249 -0.00414 1.93698 A31 1.91811 -0.00196 -0.00128 0.00116 -0.00007 1.91805 A32 1.88530 0.00124 -0.00062 0.00029 -0.00033 1.88496 A33 1.92077 0.00073 -0.00143 0.00283 0.00133 1.92209 A34 1.90703 0.00042 0.00148 -0.00086 0.00066 1.90770 A35 1.91698 -0.00069 0.00039 -0.00056 -0.00014 1.91684 A36 1.97271 -0.00052 0.00015 -0.00062 -0.00046 1.97224 A37 1.88941 -0.00020 -0.00019 -0.00097 -0.00115 1.88826 A38 1.85547 0.00020 -0.00035 0.00005 -0.00032 1.85515 A39 1.82696 0.00023 0.00188 -0.00067 0.00121 1.82816 A40 1.90279 -0.00016 -0.00059 -0.00023 -0.00091 1.90187 A41 1.99228 -0.00030 0.00014 0.00022 0.00037 1.99266 A42 1.84424 0.00041 -0.00042 -0.00035 -0.00075 1.84348 A43 1.84616 0.00068 0.00170 0.00126 0.00299 1.84915 A44 1.96164 -0.00043 -0.00044 -0.00104 -0.00144 1.96020 A45 1.91944 -0.00024 -0.00044 0.00007 -0.00037 1.91908 A46 2.00952 -0.01689 -0.00712 0.00252 -0.00460 2.00492 A47 2.02450 -0.00243 -0.00262 -0.00335 -0.00614 2.01836 A48 1.92630 0.00111 0.00090 -0.00118 -0.00055 1.92575 A49 1.92799 -0.00122 -0.00081 -0.00011 -0.00084 1.92715 A50 1.86503 0.00042 0.00042 -0.00009 0.00041 1.86544 A51 1.93046 0.00068 0.00094 -0.00011 0.00093 1.93139 A52 1.88869 -0.00122 -0.00252 0.00113 -0.00134 1.88735 A53 1.92391 0.00023 0.00102 0.00040 0.00136 1.92528 A54 1.83764 0.00015 0.00099 -0.00006 0.00093 1.83857 A55 2.04652 0.00008 -0.00094 -0.00187 -0.00281 2.04371 A56 1.96556 0.00007 -0.00284 0.00007 -0.00274 1.96282 A57 1.89304 0.00370 0.00285 -0.00084 0.00201 1.89506 A58 1.93696 -0.00280 0.00098 0.00004 0.00100 1.93796 A59 1.91872 -0.00116 0.00110 0.00051 0.00157 1.92028 A60 1.82913 -0.00045 -0.00131 0.00032 -0.00095 1.82817 A61 1.92002 0.00045 -0.00096 -0.00005 -0.00099 1.91903 A62 1.96266 0.00080 0.00009 0.00030 0.00026 1.96291 A63 1.93587 0.00271 0.00093 -0.00119 -0.00021 1.93566 A64 1.84464 -0.00091 0.00108 -0.00058 0.00052 1.84516 A65 1.99486 -0.00403 -0.00104 0.00125 0.00027 1.99512 A66 1.84789 0.00031 -0.00035 0.00048 0.00016 1.84805 A67 1.86647 0.00125 -0.00065 -0.00036 -0.00103 1.86544 A68 1.92953 -0.00125 -0.00010 0.00090 0.00062 1.93015 A69 1.89348 0.00047 0.00185 -0.00054 0.00143 1.89491 A70 1.87825 0.00042 -0.00059 0.00010 -0.00050 1.87775 A71 1.95739 -0.00027 -0.00046 0.00048 0.00005 1.95743 A72 1.87503 0.00090 0.00004 -0.00132 -0.00122 1.87381 A73 1.92874 -0.00027 -0.00078 0.00039 -0.00042 1.92832 A74 1.84336 -0.00002 0.00112 -0.00029 0.00083 1.84419 A75 1.85542 0.00005 0.00253 0.00070 0.00323 1.85865 A76 1.93110 0.00017 -0.00236 0.00154 -0.00081 1.93029 A77 1.91081 -0.00010 -0.00030 -0.00059 -0.00089 1.90991 A78 1.94082 -0.00031 0.00054 -0.00205 -0.00153 1.93929 A79 1.89684 0.00011 -0.00139 0.00063 -0.00075 1.89609 A80 1.92716 0.00008 0.00101 -0.00021 0.00081 1.92797 A81 2.00496 0.00178 -0.00013 -0.00067 -0.00098 2.00398 A82 1.89846 0.00008 0.00257 -0.00109 0.00141 1.89987 A83 1.91923 -0.00035 0.00045 -0.00054 -0.00009 1.91914 A84 1.86186 0.00019 -0.00195 0.00117 -0.00075 1.86111 A85 1.95748 0.00107 -0.00018 0.00060 0.00046 1.95794 A86 1.89414 -0.00106 -0.00136 0.00062 -0.00073 1.89342 A87 1.92983 0.00003 0.00040 -0.00072 -0.00034 1.92949 A88 1.87536 0.00107 0.00035 -0.00044 -0.00018 1.87519 A89 1.92789 -0.00031 0.00080 0.00130 0.00219 1.93007 A90 1.95419 -0.00017 -0.00046 -0.00013 -0.00062 1.95357 A91 1.87497 -0.00020 -0.00044 -0.00109 -0.00152 1.87345 A92 1.91416 -0.00060 -0.00031 -0.00001 -0.00029 1.91386 A93 1.91520 0.00022 0.00008 0.00031 0.00035 1.91555 A94 1.89240 0.00279 0.00015 -0.00147 -0.00131 1.89109 A95 1.91756 -0.00038 -0.00078 0.00089 0.00011 1.91768 A96 1.90883 -0.00065 0.00096 -0.00010 0.00087 1.90970 A97 1.95061 -0.00067 -0.00041 0.00141 0.00099 1.95160 A98 1.90709 -0.00130 0.00015 0.00099 0.00116 1.90825 A99 1.88709 0.00017 -0.00005 -0.00173 -0.00178 1.88531 A100 1.83746 0.00037 -0.00059 0.00215 0.00155 1.83902 A101 1.92775 0.00005 -0.00154 0.00042 -0.00114 1.92661 A102 1.98735 0.00064 -0.00052 0.00132 0.00081 1.98816 A103 1.88894 -0.00016 0.00097 -0.00064 0.00033 1.88927 A104 1.86105 -0.00037 0.00063 -0.00004 0.00062 1.86166 A105 1.90635 0.00008 0.00026 -0.00015 0.00012 1.90646 A106 1.89104 -0.00026 0.00022 -0.00097 -0.00075 1.89029 A107 1.92801 0.00016 0.00069 -0.00017 0.00049 1.92850 A108 1.96025 0.00020 -0.00059 0.00015 -0.00042 1.95984 A109 1.88613 -0.00014 -0.00057 -0.00016 -0.00074 1.88539 A110 1.95114 -0.00021 0.00100 0.00023 0.00123 1.95237 A111 1.90138 0.00003 -0.00013 -0.00087 -0.00098 1.90040 A112 1.83263 -0.00006 -0.00051 0.00081 0.00029 1.83291 A113 1.90868 -0.00074 -0.00383 -0.00077 -0.00474 1.90394 A114 1.87331 0.00024 0.00207 0.00098 0.00311 1.87642 A115 1.92608 0.00038 0.00068 0.00016 0.00089 1.92697 A116 1.94249 -0.00002 -0.00070 0.00017 -0.00044 1.94205 A117 1.90842 0.00028 0.00174 -0.00073 0.00103 1.90944 A118 1.90477 -0.00014 0.00002 0.00022 0.00019 1.90495 A119 1.91006 -0.00005 0.00015 0.00067 0.00078 1.91085 A120 1.91975 -0.00025 -0.00099 0.00058 -0.00036 1.91939 A121 1.89753 0.00026 0.00116 -0.00108 0.00008 1.89760 A122 1.97824 -0.00022 0.00011 -0.00090 -0.00080 1.97745 A123 1.91446 0.00015 -0.00079 -0.00029 -0.00106 1.91340 A124 1.84144 0.00014 0.00041 0.00098 0.00138 1.84282 A125 1.84327 -0.00007 -0.00039 0.00051 0.00013 1.84339 A126 1.89881 0.00016 0.00021 0.00070 0.00091 1.89972 A127 1.94731 -0.00055 -0.00003 -0.00028 -0.00030 1.94701 A128 2.01970 0.00015 0.00019 0.00046 0.00060 2.02030 A129 1.90422 0.00049 -0.00110 0.00189 0.00080 1.90502 A130 1.87361 -0.00034 0.00183 -0.00065 0.00117 1.87478 A131 1.89984 0.00006 -0.00111 0.00007 -0.00103 1.89880 A132 1.94450 -0.00010 0.00028 -0.00049 -0.00022 1.94428 A133 1.95919 -0.00018 0.00006 -0.00079 -0.00073 1.95847 A134 1.88006 0.00007 0.00010 -0.00005 0.00005 1.88011 A135 1.92349 -0.00007 -0.00012 0.00019 0.00004 1.92353 A136 1.97222 0.00062 -0.00002 0.00044 0.00042 1.97263 A137 1.89644 -0.00009 -0.00034 0.00082 0.00048 1.89692 A138 1.94555 -0.00057 -0.00032 0.00021 -0.00008 1.94547 A139 1.86812 0.00020 -0.00017 -0.00039 -0.00055 1.86757 A140 1.85310 -0.00010 0.00101 -0.00135 -0.00035 1.85275 A141 1.88538 -0.00006 0.00031 -0.00010 0.00021 1.88559 A142 1.87653 -0.00029 -0.00126 -0.00147 -0.00290 1.87363 A143 1.97966 -0.00061 0.00472 0.00379 0.00858 1.98824 A144 1.87022 0.00025 -0.00102 0.00012 -0.00092 1.86930 A145 1.98663 0.00139 0.00024 -0.00114 -0.00090 1.98572 A146 1.88932 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1.09896 0.00030 -0.00961 -0.00387 -0.01351 1.08545 D215 -1.11334 -0.00086 -0.01222 -0.00396 -0.01625 -1.12959 D216 3.12660 0.00004 -0.00850 -0.00435 -0.01287 3.11372 D217 1.30179 0.00047 0.01851 0.00315 0.02171 1.32350 D218 -0.80888 0.00043 0.01709 0.00271 0.01985 -0.78903 D219 -2.88098 0.00043 0.01743 0.00226 0.01974 -2.86124 D220 -2.89349 -0.00030 0.01472 0.00293 0.01762 -2.87587 D221 1.27902 -0.00034 0.01331 0.00249 0.01576 1.29478 D222 -0.79307 -0.00034 0.01364 0.00204 0.01565 -0.77743 D223 -0.78569 -0.00005 0.01649 0.00227 0.01875 -0.76694 D224 -2.89637 -0.00009 0.01508 0.00183 0.01689 -2.87948 D225 1.31472 -0.00009 0.01541 0.00138 0.01678 1.33150 D226 1.03488 0.00035 0.00331 0.00277 0.00599 1.04087 D227 -3.04010 0.00033 0.00862 0.00575 0.01430 -3.02580 D228 -0.98016 0.00031 0.00419 0.00330 0.00746 -0.97270 D229 -3.09845 -0.00016 0.00221 0.00338 0.00554 -3.09291 D230 -0.89025 -0.00018 0.00752 0.00637 0.01385 -0.87640 D231 1.16969 -0.00020 0.00309 0.00391 0.00701 1.17670 D232 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-1.10212 D250 -1.11672 -0.00021 -0.00171 -0.00217 -0.00386 -1.12058 D251 3.00345 -0.00015 -0.00280 -0.00077 -0.00355 2.99990 D252 0.91880 -0.00001 -0.00059 -0.00184 -0.00242 0.91638 D253 1.31766 -0.00036 0.01170 -0.01235 -0.00066 1.31700 D254 -0.85990 -0.00030 0.01214 -0.01311 -0.00097 -0.86087 D255 -2.88838 -0.00019 0.01187 -0.01196 -0.00006 -2.88845 D256 1.66671 -0.00014 -0.03403 -0.03155 -0.06560 1.60111 D257 -0.48635 -0.00038 -0.03615 -0.03172 -0.06792 -0.55427 D258 -2.56514 -0.00055 -0.03578 -0.03026 -0.06597 -2.63112 D259 -2.95130 -0.00005 -0.01988 0.01379 -0.00609 -2.95740 D260 -0.85729 -0.00005 -0.01923 0.01466 -0.00457 -0.86186 D261 1.25483 -0.00005 -0.02004 0.01480 -0.00524 1.24959 D262 1.12229 0.00008 -0.01213 0.00154 -0.01056 1.11173 D263 -3.00856 0.00005 -0.01058 0.00025 -0.01036 -3.01892 D264 -0.92682 -0.00009 -0.01213 0.00083 -0.01130 -0.93813 Item Value Threshold Converged? Maximum Force 0.016889 0.002500 NO RMS Force 0.001701 0.001667 NO Maximum Displacement 0.220707 0.010000 NO RMS Displacement 0.048113 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098891 0.599245 1.599215 2 6 0 -0.686119 -0.729704 1.441465 3 8 0 0.818250 0.707360 0.357816 4 6 0 -0.812360 1.816529 1.826856 5 8 0 -1.930646 -0.802600 2.160615 6 6 0 0.040735 -1.967011 1.976591 7 6 0 1.770327 1.718236 0.229148 8 6 0 -2.063462 1.524071 2.655032 9 8 0 -0.051017 2.839077 2.479734 10 6 0 -2.787863 0.305431 2.097855 11 8 0 1.416721 -1.973082 1.613293 12 8 0 2.776480 1.161263 -0.617967 13 6 0 1.193875 3.030197 -0.378427 14 8 0 -2.883884 2.688903 2.696654 15 8 0 -3.188793 0.658153 0.778382 16 6 0 1.910838 -3.214309 1.202606 17 6 0 3.941444 1.979601 -0.821796 18 6 0 2.265807 3.754627 -1.191785 19 8 0 0.056115 2.745414 -1.187113 20 6 0 -4.010499 -0.283811 0.070361 21 8 0 1.605425 -3.497476 -0.153198 22 6 0 3.431865 -3.229407 1.413195 23 6 0 3.650614 3.477433 -0.620275 24 6 0 5.123761 1.454837 -0.012633 25 8 0 1.961208 5.140493 -1.207979 26 6 0 -3.709400 -0.086939 -1.429449 27 6 0 -5.498249 -0.039010 0.373504 28 6 0 2.172890 -2.576785 -1.106348 29 6 0 4.073049 -2.234069 0.450078 30 8 0 3.734788 -2.937614 2.761351 31 8 0 4.584651 4.275718 -1.357728 32 8 0 5.617841 0.283091 -0.649999 33 8 0 -4.605892 -0.881488 -2.229837 34 6 0 -2.294984 -0.484337 -1.832735 35 6 0 -6.383833 -0.877298 -0.563806 36 8 0 -5.814599 -0.264126 1.744266 37 6 0 3.715775 -2.613540 -0.988818 38 6 0 1.716081 -3.008802 -2.485288 39 8 0 5.499601 -2.165682 0.686847 40 6 0 -5.972389 -0.651957 -2.022903 41 8 0 -2.028449 -1.794662 -1.363066 42 8 0 -7.765677 -0.644557 -0.373914 43 8 0 4.382745 -1.840078 -1.963794 44 8 0 0.346154 -2.628901 -2.672289 45 8 0 -6.370358 0.675725 -2.338446 46 1 0 0.812022 0.540123 2.434043 47 1 0 -0.885953 -0.861530 0.377533 48 1 0 -1.139563 2.157594 0.837363 49 1 0 -0.472571 -2.851510 1.585826 50 1 0 -0.037815 -1.971193 3.072434 51 1 0 2.201254 1.959819 1.214763 52 1 0 -1.781427 1.309966 3.690729 53 1 0 -0.699942 3.532974 2.693449 54 1 0 -3.662027 0.034929 2.693062 55 1 0 0.911064 3.673718 0.463514 56 1 0 -3.354195 2.703342 1.844253 57 1 0 1.446519 -4.029910 1.769505 58 1 0 4.203945 1.864503 -1.880688 59 1 0 2.243364 3.342831 -2.213828 60 1 0 -0.238967 3.602587 -1.535801 61 1 0 -3.724307 -1.302681 0.354183 62 1 0 3.777304 -4.243882 1.149280 63 1 0 3.676146 3.761611 0.442093 64 1 0 4.809850 1.255794 1.021260 65 1 0 5.917310 2.218030 0.013199 66 1 0 2.726593 5.567789 -1.630032 67 1 0 -3.852068 0.975333 -1.672533 68 1 0 -5.708539 1.023300 0.204237 69 1 0 1.816579 -1.556876 -0.912183 70 1 0 3.690043 -1.234038 0.672215 71 1 0 4.696726 -2.801427 2.789854 72 1 0 5.301869 4.543979 -0.766270 73 1 0 5.793336 -0.432087 -0.002938 74 1 0 -2.238458 -0.432022 -2.931006 75 1 0 -1.590129 0.254209 -1.425918 76 1 0 -6.220087 -1.941306 -0.344476 77 1 0 -5.927970 -1.219918 1.873648 78 1 0 4.029474 -3.656786 -1.161393 79 1 0 1.831412 -4.098152 -2.575885 80 1 0 2.353069 -2.515158 -3.228508 81 1 0 5.941255 -2.711641 0.014664 82 1 0 -6.484250 -1.369852 -2.675313 83 1 0 -1.144603 -2.067986 -1.682387 84 1 0 -7.955207 0.215556 -0.784604 85 1 0 4.538392 -0.934889 -1.618815 86 1 0 0.018819 -3.052787 -3.478960 87 1 0 -6.224336 0.808820 -3.288445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0993411 0.0473946 0.0410114 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6941.1305746739 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33810299 A.U. after 11 cycles Convg = 0.3638D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009007037 RMS 0.000977706 Step number 123 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.47D-01 RLast= 2.56D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00139 0.00181 0.00234 0.00299 0.00300 Eigenvalues --- 0.00342 0.00364 0.00441 0.00463 0.00530 Eigenvalues --- 0.00549 0.00590 0.00652 0.00685 0.00717 Eigenvalues --- 0.00743 0.00834 0.01000 0.01026 0.01052 Eigenvalues --- 0.01080 0.01144 0.01217 0.01283 0.01311 Eigenvalues --- 0.01363 0.01409 0.01466 0.01596 0.01678 Eigenvalues --- 0.02207 0.02427 0.02577 0.02712 0.02872 Eigenvalues --- 0.03015 0.03046 0.03108 0.03259 0.03430 Eigenvalues --- 0.03537 0.03857 0.04193 0.04313 0.04371 Eigenvalues --- 0.04478 0.04541 0.04570 0.04590 0.04640 Eigenvalues --- 0.04658 0.04745 0.04842 0.04907 0.04931 Eigenvalues --- 0.04970 0.05018 0.05071 0.05133 0.05208 Eigenvalues --- 0.05268 0.05335 0.05350 0.05427 0.05610 Eigenvalues --- 0.05631 0.05696 0.05765 0.05850 0.05940 Eigenvalues --- 0.05945 0.06020 0.06082 0.06140 0.06225 Eigenvalues --- 0.06320 0.06338 0.06490 0.06528 0.06631 Eigenvalues --- 0.06734 0.06783 0.06810 0.06857 0.06953 Eigenvalues --- 0.07077 0.07155 0.07188 0.07270 0.07341 Eigenvalues --- 0.07420 0.07575 0.07657 0.07879 0.08064 Eigenvalues --- 0.08481 0.08592 0.08941 0.09055 0.09318 Eigenvalues --- 0.09850 0.10259 0.10466 0.10726 0.11083 Eigenvalues --- 0.11163 0.11191 0.11310 0.11462 0.11499 Eigenvalues --- 0.12034 0.12547 0.12950 0.13656 0.13787 Eigenvalues --- 0.13869 0.13982 0.14427 0.14917 0.15406 Eigenvalues --- 0.15860 0.15950 0.16004 0.16033 0.16040 Eigenvalues --- 0.16140 0.16150 0.16180 0.16213 0.16390 Eigenvalues --- 0.16479 0.16689 0.16848 0.17024 0.17191 Eigenvalues --- 0.17461 0.17688 0.18027 0.18328 0.18624 Eigenvalues --- 0.19030 0.19076 0.19619 0.19860 0.19993 Eigenvalues --- 0.20045 0.20236 0.20553 0.20931 0.21172 Eigenvalues --- 0.21551 0.22082 0.22334 0.22602 0.22922 Eigenvalues --- 0.23834 0.24627 0.24999 0.25535 0.26147 Eigenvalues --- 0.26155 0.26378 0.26824 0.26906 0.27071 Eigenvalues --- 0.27163 0.27283 0.27499 0.27721 0.27853 Eigenvalues --- 0.28092 0.28242 0.28452 0.28861 0.29085 Eigenvalues --- 0.29925 0.30432 0.31525 0.33670 0.33996 Eigenvalues --- 0.34094 0.34193 0.34222 0.34258 0.34273 Eigenvalues --- 0.34302 0.34314 0.34323 0.34367 0.34378 Eigenvalues --- 0.34414 0.34432 0.34435 0.34460 0.34490 Eigenvalues --- 0.34528 0.34548 0.34578 0.34615 0.34628 Eigenvalues --- 0.34683 0.34773 0.34775 0.34803 0.34874 Eigenvalues --- 0.34941 0.35311 0.35765 0.37148 0.37489 Eigenvalues --- 0.37815 0.38069 0.38526 0.38586 0.38889 Eigenvalues --- 0.39030 0.39123 0.40020 0.40162 0.40598 Eigenvalues --- 0.40878 0.41107 0.41281 0.41416 0.41781 Eigenvalues --- 0.41893 0.41998 0.42213 0.42493 0.42896 Eigenvalues --- 0.43172 0.44827 0.45529 0.46122 0.49923 Eigenvalues --- 0.50991 0.51033 0.51158 0.51244 0.51271 Eigenvalues --- 0.51333 0.51375 0.51425 0.51478 0.51481 Eigenvalues --- 0.51650 0.52139 0.52447 0.58562 0.64402 Eigenvalues --- 0.67545 0.90948 1.77509 4.74008 13.88251 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.64907 0.11184 0.31580 -0.09891 0.32128 DIIS coeff's: -0.23839 -0.66380 0.60311 Cosine: 0.886 > 0.490 Length: 1.088 GDIIS step was calculated using 8 of the last 55 vectors. Iteration 1 RMS(Cart)= 0.04357357 RMS(Int)= 0.00042231 Iteration 2 RMS(Cart)= 0.00179002 RMS(Int)= 0.00002019 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00002019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93196 0.00010 0.00074 -0.00055 0.00021 2.93217 R2 2.71900 -0.00091 -0.00149 0.00024 -0.00125 2.71775 R3 2.90550 0.00041 -0.00125 -0.00005 -0.00129 2.90421 R4 2.07783 0.00004 0.00036 0.00008 0.00044 2.07827 R5 2.71972 -0.00010 0.00025 0.00074 0.00101 2.72073 R6 2.89419 -0.00085 0.00047 -0.00012 0.00034 2.89453 R7 2.06081 -0.00017 0.00073 0.00000 0.00073 2.06154 R8 2.63539 -0.00021 -0.00027 0.00052 0.00025 2.63564 R9 2.88866 -0.00004 -0.00006 -0.00031 -0.00039 2.88827 R10 2.70666 -0.00013 0.00004 -0.00076 -0.00072 2.70595 R11 2.07223 -0.00006 -0.00013 0.00008 -0.00005 2.07219 R12 2.64999 0.00010 -0.00085 0.00113 0.00027 2.65026 R13 2.68937 -0.00055 -0.00072 -0.00112 -0.00185 2.68752 R14 2.06881 0.00023 0.00020 0.00043 0.00062 2.06944 R15 2.07617 -0.00009 -0.00020 -0.00003 -0.00024 2.07594 R16 2.69918 -0.00087 -0.00029 -0.00094 -0.00122 2.69796 R17 2.94136 0.00033 0.00096 0.00020 0.00115 2.94250 R18 2.08342 0.00005 -0.00013 0.00013 -0.00000 2.08341 R19 2.87852 -0.00038 0.00033 -0.00066 -0.00036 2.87816 R20 2.69354 0.00022 0.00007 0.00037 0.00044 2.69398 R21 2.06841 0.00004 0.00008 -0.00011 -0.00003 2.06838 R22 1.84020 -0.00008 0.00016 0.00014 0.00029 1.84049 R23 2.68990 -0.00005 0.00080 -0.00135 -0.00055 2.68935 R24 2.06284 0.00002 0.00010 -0.00007 0.00002 2.06286 R25 2.64120 -0.00005 0.00061 -0.00061 0.00000 2.64120 R26 2.71777 -0.00039 -0.00153 0.00041 -0.00111 2.71666 R27 2.88787 0.00072 -0.00072 0.00032 -0.00041 2.88746 R28 2.69216 0.00007 -0.00043 -0.00011 -0.00055 2.69162 R29 2.07265 -0.00007 0.00030 0.00015 0.00045 2.07310 R30 1.83993 -0.00001 0.00002 0.00003 0.00005 1.83998 R31 2.71476 0.00018 -0.00081 0.00033 -0.00048 2.71428 R32 2.68026 0.00039 -0.00132 0.00057 -0.00076 2.67950 R33 2.90188 0.00017 0.00007 -0.00000 0.00006 2.90194 R34 2.07196 0.00004 -0.00009 0.00008 -0.00001 2.07195 R35 2.90839 0.00021 -0.00008 0.00060 0.00053 2.90893 R36 2.88330 0.00105 0.00011 0.00022 0.00033 2.88363 R37 2.07303 -0.00019 -0.00030 -0.00026 -0.00056 2.07246 R38 2.87906 0.00003 -0.00003 -0.00012 -0.00015 2.87890 R39 2.68159 0.00001 -0.00010 0.00001 -0.00009 2.68151 R40 2.08269 -0.00007 -0.00003 -0.00006 -0.00008 2.08261 R41 1.83547 0.00005 0.00007 0.00012 0.00019 1.83566 R42 2.91462 0.00069 -0.00022 0.00005 -0.00016 2.91446 R43 2.90626 0.00018 -0.00018 -0.00051 -0.00069 2.90557 R44 2.07057 -0.00000 0.00023 -0.00007 0.00017 2.07074 R45 2.72421 -0.00097 0.00017 0.00024 0.00041 2.72463 R46 2.88418 0.00176 0.00005 0.00018 0.00022 2.88440 R47 2.66875 -0.00008 0.00024 -0.00026 -0.00001 2.66874 R48 2.08568 -0.00001 0.00021 -0.00005 0.00016 2.08584 R49 2.70800 -0.00057 0.00071 -0.00089 -0.00019 2.70781 R50 2.07873 -0.00000 0.00004 0.00005 0.00009 2.07882 R51 2.68803 -0.00010 0.00086 -0.00037 0.00049 2.68852 R52 2.07620 -0.00008 0.00010 -0.00006 0.00004 2.07624 R53 2.08115 0.00006 0.00001 0.00032 0.00033 2.08148 R54 1.83851 -0.00005 0.00003 -0.00013 -0.00010 1.83841 R55 2.72254 -0.00010 0.00009 -0.00091 -0.00082 2.72172 R56 2.87905 0.00023 -0.00048 -0.00023 -0.00071 2.87834 R57 2.07686 0.00006 0.00001 0.00013 0.00014 2.07700 R58 2.90646 0.00012 0.00021 0.00018 0.00039 2.90684 R59 2.69227 -0.00021 -0.00001 0.00026 0.00025 2.69253 R60 2.07128 -0.00000 -0.00011 0.00018 0.00007 2.07134 R61 2.92490 -0.00041 0.00017 0.00038 0.00057 2.92547 R62 2.86391 0.00005 -0.00015 0.00006 -0.00009 2.86382 R63 2.07429 -0.00033 -0.00047 -0.00043 -0.00090 2.07339 R64 2.89200 0.00018 -0.00067 -0.00031 -0.00097 2.89103 R65 2.73573 -0.00000 -0.00296 0.00083 -0.00213 2.73360 R66 2.06672 0.00006 0.00019 -0.00037 -0.00018 2.06654 R67 1.83672 0.00008 0.00021 -0.00006 0.00015 1.83687 R68 1.82844 0.00011 -0.00014 0.00012 -0.00001 1.82843 R69 1.85248 -0.00063 -0.00341 -0.00019 -0.00360 1.84888 R70 2.64752 -0.00001 -0.00006 0.00057 0.00051 2.64803 R71 2.67820 -0.00013 -0.00065 0.00021 -0.00044 2.67776 R72 2.08053 0.00003 0.00031 -0.00011 0.00020 2.08073 R73 2.07678 -0.00009 0.00012 -0.00017 -0.00005 2.07673 R74 2.89630 -0.00007 0.00028 0.00003 0.00029 2.89659 R75 2.67229 -0.00057 0.00000 -0.00036 -0.00036 2.67193 R76 2.07615 -0.00014 0.00008 -0.00046 -0.00037 2.07577 R77 1.83521 0.00001 0.00008 -0.00004 0.00003 1.83524 R78 2.66824 -0.00004 0.00072 -0.00048 0.00024 2.66848 R79 2.08432 -0.00019 0.00050 0.00033 0.00083 2.08516 R80 2.70963 0.00005 -0.00053 0.00045 -0.00009 2.70954 R81 2.07714 -0.00000 0.00023 -0.00008 0.00015 2.07729 R82 2.07166 0.00006 0.00022 -0.00013 0.00010 2.07175 R83 1.83698 0.00028 0.00004 0.00022 0.00025 1.83724 R84 2.68626 0.00029 0.00011 -0.00020 -0.00009 2.68617 R85 2.07269 -0.00011 0.00007 -0.00025 -0.00017 2.07252 R86 1.84948 -0.00011 0.00013 -0.00010 0.00002 1.84950 R87 1.83642 0.00062 0.00008 0.00025 0.00033 1.83675 R88 1.85406 -0.00016 -0.00086 0.00021 -0.00064 1.85341 R89 1.82976 0.00009 0.00003 0.00006 0.00009 1.82985 R90 1.83365 -0.00000 -0.00001 -0.00010 -0.00011 1.83354 A1 1.80246 -0.00032 0.00215 0.00072 0.00285 1.80531 A2 1.97504 -0.00008 0.00127 0.00032 0.00158 1.97662 A3 1.93831 -0.00024 -0.00228 -0.00038 -0.00265 1.93566 A4 1.94396 0.00241 0.00061 -0.00055 0.00004 1.94401 A5 1.91224 -0.00216 -0.00038 -0.00027 -0.00064 1.91160 A6 1.89078 0.00029 -0.00128 0.00014 -0.00113 1.88965 A7 2.01540 -0.00050 -0.00129 -0.00042 -0.00183 2.01357 A8 2.00021 -0.00327 -0.00437 -0.00107 -0.00545 1.99476 A9 1.87072 0.00222 0.00329 0.00033 0.00367 1.87440 A10 1.76693 0.00382 0.00020 -0.00079 -0.00067 1.76626 A11 1.89960 -0.00111 0.00013 0.00108 0.00121 1.90081 A12 1.90730 -0.00129 0.00222 0.00101 0.00328 1.91058 A13 2.06620 -0.00185 -0.00020 0.00008 -0.00012 2.06608 A14 1.99744 0.00014 -0.00179 0.00004 -0.00179 1.99565 A15 1.89407 0.00005 0.00012 0.00029 0.00042 1.89449 A16 1.86449 -0.00007 0.00112 -0.00025 0.00087 1.86536 A17 1.90147 -0.00020 0.00010 -0.00050 -0.00038 1.90109 A18 1.87986 0.00008 0.00059 0.00052 0.00112 1.88098 A19 1.92609 0.00000 -0.00008 -0.00010 -0.00019 1.92590 A20 2.05580 0.00030 0.00124 0.00158 0.00277 2.05857 A21 1.95316 -0.00901 0.00399 0.00125 0.00523 1.95839 A22 1.88124 0.00166 0.00111 -0.00096 0.00015 1.88139 A23 1.89405 0.00298 -0.00078 -0.00006 -0.00083 1.89322 A24 1.93774 0.00073 0.00060 -0.00072 -0.00014 1.93760 A25 1.90047 0.00465 -0.00293 0.00013 -0.00280 1.89767 A26 1.89592 -0.00082 -0.00216 0.00034 -0.00180 1.89412 A27 1.82654 -0.00111 -0.00045 -0.00028 -0.00070 1.82584 A28 1.97594 0.00108 -0.00129 0.00035 -0.00090 1.97505 A29 1.92111 -0.00053 0.00048 -0.00071 -0.00024 1.92087 A30 1.93698 0.00137 0.00151 -0.00044 0.00099 1.93797 A31 1.91805 -0.00156 -0.00056 0.00093 0.00040 1.91845 A32 1.88496 0.00062 0.00030 0.00016 0.00045 1.88541 A33 1.92209 0.00005 -0.00146 0.00090 -0.00063 1.92146 A34 1.90770 0.00016 -0.00011 -0.00031 -0.00038 1.90731 A35 1.91684 -0.00012 0.00012 0.00040 0.00054 1.91738 A36 1.97224 -0.00003 0.00024 -0.00043 -0.00019 1.97205 A37 1.88826 -0.00012 0.00086 0.00013 0.00100 1.88926 A38 1.85515 0.00006 0.00046 -0.00072 -0.00028 1.85487 A39 1.82816 0.00016 -0.00101 -0.00094 -0.00195 1.82622 A40 1.90187 -0.00037 0.00176 -0.00032 0.00138 1.90325 A41 1.99266 0.00033 0.00005 -0.00012 -0.00005 1.99261 A42 1.84348 -0.00005 -0.00059 0.00002 -0.00055 1.84293 A43 1.84915 0.00001 -0.00184 0.00081 -0.00102 1.84813 A44 1.96020 -0.00004 0.00122 -0.00112 0.00013 1.96033 A45 1.91908 0.00013 -0.00048 0.00064 0.00017 1.91924 A46 2.00492 -0.00029 0.00787 0.00273 0.01060 2.01552 A47 2.01836 -0.00093 0.00273 -0.00058 0.00209 2.02045 A48 1.92575 -0.00053 0.00005 0.00003 -0.00005 1.92570 A49 1.92715 -0.00020 0.00052 -0.00008 0.00049 1.92764 A50 1.86544 0.00047 0.00029 0.00043 0.00075 1.86619 A51 1.93139 0.00036 -0.00031 -0.00074 -0.00101 1.93039 A52 1.88735 0.00005 0.00019 0.00067 0.00089 1.88824 A53 1.92528 -0.00013 -0.00074 -0.00025 -0.00101 1.92426 A54 1.83857 0.00002 0.00007 -0.00105 -0.00098 1.83760 A55 2.04371 0.00092 0.00174 -0.00091 0.00083 2.04454 A56 1.96282 -0.00083 0.00310 0.00079 0.00390 1.96672 A57 1.89506 -0.00007 -0.00291 -0.00116 -0.00408 1.89098 A58 1.93796 0.00005 -0.00054 -0.00017 -0.00071 1.93725 A59 1.92028 0.00013 -0.00074 -0.00068 -0.00138 1.91890 A60 1.82817 -0.00076 -0.00010 0.00032 0.00021 1.82839 A61 1.91903 0.00152 0.00134 0.00098 0.00228 1.92132 A62 1.96291 0.00046 -0.00046 0.00052 0.00001 1.96292 A63 1.93566 0.00072 0.00233 -0.00123 0.00114 1.93680 A64 1.84516 -0.00064 -0.00125 -0.00059 -0.00184 1.84332 A65 1.99512 -0.00212 -0.00221 0.00063 -0.00156 1.99356 A66 1.84805 0.00059 0.00037 0.00056 0.00093 1.84899 A67 1.86544 0.00113 0.00128 0.00008 0.00135 1.86679 A68 1.93015 -0.00054 -0.00107 0.00075 -0.00042 1.92973 A69 1.89491 0.00018 -0.00023 -0.00117 -0.00135 1.89356 A70 1.87775 0.00009 0.00019 0.00053 0.00073 1.87848 A71 1.95743 0.00000 -0.00023 0.00017 -0.00002 1.95741 A72 1.87381 0.00033 0.00126 -0.00047 0.00081 1.87462 A73 1.92832 -0.00006 0.00010 0.00024 0.00032 1.92864 A74 1.84419 -0.00008 -0.00055 -0.00037 -0.00091 1.84327 A75 1.85865 -0.00034 -0.00128 -0.00071 -0.00198 1.85667 A76 1.93029 0.00033 0.00035 0.00117 0.00154 1.93184 A77 1.90991 -0.00007 0.00034 -0.00017 0.00017 1.91009 A78 1.93929 -0.00017 0.00038 -0.00053 -0.00017 1.93912 A79 1.89609 0.00033 0.00015 0.00016 0.00032 1.89642 A80 1.92797 -0.00009 0.00000 0.00004 0.00004 1.92801 A81 2.00398 0.00071 0.00160 -0.00018 0.00150 2.00548 A82 1.89987 -0.00095 -0.00120 -0.00037 -0.00153 1.89834 A83 1.91914 0.00048 0.00055 0.00031 0.00085 1.91999 A84 1.86111 0.00013 0.00037 -0.00013 0.00023 1.86134 A85 1.95794 0.00040 -0.00077 0.00030 -0.00048 1.95746 A86 1.89342 0.00005 0.00049 0.00025 0.00073 1.89415 A87 1.92949 -0.00014 0.00058 -0.00038 0.00021 1.92969 A88 1.87519 0.00056 0.00015 0.00052 0.00062 1.87581 A89 1.93007 0.00004 -0.00014 0.00084 0.00073 1.93080 A90 1.95357 -0.00017 -0.00000 0.00083 0.00082 1.95439 A91 1.87345 0.00011 0.00114 -0.00187 -0.00070 1.87275 A92 1.91386 -0.00063 -0.00073 -0.00061 -0.00134 1.91253 A93 1.91555 0.00010 -0.00036 0.00017 -0.00021 1.91533 A94 1.89109 0.00385 -0.00090 0.00007 -0.00083 1.89026 A95 1.91768 -0.00068 0.00015 -0.00006 0.00010 1.91777 A96 1.90970 -0.00093 -0.00052 0.00065 0.00013 1.90983 A97 1.95160 -0.00180 -0.00094 0.00033 -0.00061 1.95098 A98 1.90825 -0.00081 0.00114 -0.00018 0.00096 1.90921 A99 1.88531 0.00033 0.00108 -0.00079 0.00028 1.88559 A100 1.83902 0.00013 -0.00080 0.00113 0.00033 1.83935 A101 1.92661 -0.00010 -0.00017 0.00056 0.00038 1.92700 A102 1.98816 0.00118 -0.00060 0.00017 -0.00043 1.98773 A103 1.88927 -0.00029 -0.00011 -0.00024 -0.00035 1.88892 A104 1.86166 -0.00042 0.00075 0.00028 0.00105 1.86271 A105 1.90646 0.00018 0.00012 -0.00004 0.00009 1.90655 A106 1.89029 -0.00058 0.00003 -0.00076 -0.00073 1.88956 A107 1.92850 0.00004 -0.00035 -0.00036 -0.00074 1.92776 A108 1.95984 0.00014 0.00021 0.00046 0.00069 1.96053 A109 1.88539 -0.00006 0.00050 -0.00011 0.00038 1.88577 A110 1.95237 -0.00016 0.00007 -0.00033 -0.00026 1.95211 A111 1.90040 0.00007 0.00012 0.00021 0.00034 1.90074 A112 1.83291 -0.00003 -0.00052 0.00017 -0.00037 1.83255 A113 1.90394 0.00006 0.00313 0.00156 0.00475 1.90870 A114 1.87642 -0.00036 -0.00163 0.00030 -0.00137 1.87504 A115 1.92697 -0.00007 -0.00089 -0.00000 -0.00090 1.92606 A116 1.94205 0.00095 -0.00152 -0.00045 -0.00199 1.94006 A117 1.90944 -0.00040 0.00086 -0.00216 -0.00128 1.90816 A118 1.90495 -0.00017 -0.00002 0.00080 0.00078 1.90574 A119 1.91085 0.00049 -0.00185 0.00222 0.00043 1.91128 A120 1.91939 0.00059 0.00259 -0.00040 0.00217 1.92156 A121 1.89760 -0.00012 0.00009 0.00010 0.00019 1.89780 A122 1.97745 -0.00098 0.00003 -0.00090 -0.00088 1.97656 A123 1.91340 -0.00017 0.00066 -0.00089 -0.00024 1.91316 A124 1.84282 0.00020 -0.00150 -0.00021 -0.00171 1.84111 A125 1.84339 -0.00011 -0.00078 -0.00022 -0.00100 1.84240 A126 1.89972 -0.00005 -0.00011 -0.00018 -0.00029 1.89943 A127 1.94701 -0.00324 0.00025 -0.00026 -0.00002 1.94699 A128 2.02030 0.00017 -0.00041 -0.00033 -0.00076 2.01954 A129 1.90502 0.00123 -0.00027 0.00067 0.00041 1.90543 A130 1.87478 -0.00050 -0.00009 -0.00062 -0.00071 1.87408 A131 1.89880 -0.00025 0.00025 0.00010 0.00035 1.89915 A132 1.94428 -0.00033 0.00018 0.00000 0.00018 1.94446 A133 1.95847 -0.00034 0.00010 -0.00036 -0.00025 1.95822 A134 1.88011 0.00015 -0.00018 0.00018 -0.00000 1.88011 A135 1.92353 -0.00011 -0.00001 -0.00018 -0.00023 1.92331 A136 1.97263 0.00053 -0.00079 0.00212 0.00133 1.97396 A137 1.89692 -0.00008 -0.00041 0.00057 0.00017 1.89709 A138 1.94547 -0.00048 -0.00007 -0.00115 -0.00119 1.94427 A139 1.86757 0.00028 -0.00010 0.00116 0.00106 1.86863 A140 1.85275 -0.00014 0.00147 -0.00260 -0.00114 1.85161 A141 1.88559 -0.00004 0.00028 -0.00042 -0.00015 1.88544 A142 1.87363 -0.00017 0.00292 -0.00017 0.00280 1.87643 A143 1.98824 -0.00025 -0.00443 -0.00189 -0.00637 1.98187 A144 1.86930 0.00037 0.00063 0.00117 0.00176 1.87106 A145 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0.00149 0.98289 D249 -1.10212 0.00024 -0.00173 0.00309 0.00137 -1.10075 D250 -1.12058 -0.00015 0.00026 -0.00054 -0.00027 -1.12085 D251 2.99990 -0.00008 -0.00067 0.00077 0.00012 3.00001 D252 0.91638 -0.00002 -0.00007 0.00006 -0.00001 0.91637 D253 1.31700 -0.00037 0.01316 -0.02773 -0.01459 1.30241 D254 -0.86087 -0.00025 0.01385 -0.02823 -0.01437 -0.87524 D255 -2.88845 -0.00025 0.01313 -0.02751 -0.01436 -2.90281 D256 1.60111 -0.00064 0.03183 0.01759 0.04941 1.65052 D257 -0.55427 -0.00032 0.03170 0.02016 0.05181 -0.50246 D258 -2.63112 -0.00033 0.03145 0.01915 0.05066 -2.58046 D259 -2.95740 0.00002 -0.00333 0.00252 -0.00082 -2.95822 D260 -0.86186 -0.00019 -0.00362 0.00265 -0.00097 -0.86284 D261 1.24959 -0.00004 -0.00367 0.00258 -0.00109 1.24850 D262 1.11173 0.00003 0.00229 0.00388 0.00619 1.11792 D263 -3.01892 0.00011 0.00340 0.00261 0.00599 -3.01293 D264 -0.93813 0.00004 0.00309 0.00300 0.00609 -0.93204 Item Value Threshold Converged? Maximum Force 0.009007 0.002500 NO RMS Force 0.000978 0.001667 YES Maximum Displacement 0.250050 0.010000 NO RMS Displacement 0.043373 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098231 0.597057 1.603398 2 6 0 -0.687566 -0.731359 1.443980 3 8 0 0.827316 0.704343 0.368386 4 6 0 -0.810341 1.816506 1.825476 5 8 0 -1.934942 -0.799891 2.159681 6 6 0 0.038730 -1.962926 1.993434 7 6 0 1.788288 1.708330 0.250978 8 6 0 -2.060295 1.527864 2.656339 9 8 0 -0.047881 2.840480 2.473971 10 6 0 -2.788630 0.311232 2.100425 11 8 0 1.405582 -1.999850 1.602370 12 8 0 2.802641 1.140852 -0.578105 13 6 0 1.228808 3.022016 -0.370143 14 8 0 -2.877658 2.695121 2.698129 15 8 0 -3.191562 0.666803 0.782644 16 6 0 1.866418 -3.236893 1.143218 17 6 0 3.975552 1.949082 -0.772313 18 6 0 2.309651 3.723345 -1.191505 19 8 0 0.087684 2.744681 -1.176166 20 6 0 -4.013171 -0.273276 0.072523 21 8 0 1.558996 -3.462349 -0.222502 22 6 0 3.386324 -3.295216 1.354578 23 6 0 3.688775 3.452061 -0.603863 24 6 0 5.138661 1.435241 0.071291 25 8 0 2.011087 5.109798 -1.237849 26 6 0 -3.717889 -0.063425 -1.426595 27 6 0 -5.500594 -0.037045 0.382151 28 6 0 2.149529 -2.521043 -1.141213 29 6 0 4.049360 -2.271421 0.436975 30 8 0 3.694077 -3.069798 2.714316 31 8 0 4.630905 4.232441 -1.349946 32 8 0 5.639644 0.249054 -0.533734 33 8 0 -4.611939 -0.856480 -2.230411 34 6 0 -2.302194 -0.448203 -1.836168 35 6 0 -6.384850 -0.873530 -0.558357 36 8 0 -5.812430 -0.272863 1.752286 37 6 0 3.691489 -2.581781 -1.017706 38 6 0 1.697050 -2.903231 -2.536144 39 8 0 5.475052 -2.236502 0.679285 40 6 0 -5.979133 -0.635354 -2.017182 41 8 0 -2.027143 -1.761948 -1.381921 42 8 0 -7.767477 -0.650158 -0.364372 43 8 0 4.365093 -1.767327 -1.954161 44 8 0 0.329891 -2.510610 -2.716666 45 8 0 -6.384502 0.692821 -2.320788 46 1 0 0.805266 0.536355 2.443586 47 1 0 -0.882699 -0.869133 0.379532 48 1 0 -1.137540 2.154333 0.834899 49 1 0 -0.494981 -2.851525 1.640187 50 1 0 -0.013725 -1.937373 3.090421 51 1 0 2.205368 1.950336 1.242425 52 1 0 -1.777281 1.314304 3.691865 53 1 0 -0.697164 3.535700 2.682949 54 1 0 -3.662063 0.042349 2.697458 55 1 0 0.953539 3.678121 0.464865 56 1 0 -3.348565 2.709397 1.846021 57 1 0 1.379941 -4.060747 1.678720 58 1 0 4.257650 1.812236 -1.823240 59 1 0 2.292141 3.290638 -2.204922 60 1 0 -0.186448 3.600682 -1.544550 61 1 0 -3.721763 -1.293107 0.347790 62 1 0 3.709995 -4.304331 1.045950 63 1 0 3.706216 3.758664 0.452467 64 1 0 4.802402 1.256571 1.101896 65 1 0 5.934897 2.195803 0.099366 66 1 0 2.781612 5.525743 -1.661763 67 1 0 -3.867216 0.999998 -1.660821 68 1 0 -5.716428 1.025441 0.220930 69 1 0 1.807074 -1.503015 -0.917225 70 1 0 3.683895 -1.274959 0.700391 71 1 0 4.656522 -2.937229 2.745344 72 1 0 5.342506 4.513157 -0.757496 73 1 0 5.829888 -0.441594 0.132635 74 1 0 -2.248279 -0.382985 -2.933987 75 1 0 -1.600652 0.289575 -1.422365 76 1 0 -6.215776 -1.938003 -0.346441 77 1 0 -5.913800 -1.230650 1.876919 78 1 0 3.995764 -3.619665 -1.236203 79 1 0 1.807591 -3.989503 -2.663264 80 1 0 2.340246 -2.387856 -3.259066 81 1 0 5.904760 -2.800803 0.014352 82 1 0 -6.489534 -1.350643 -2.673433 83 1 0 -1.141459 -2.022348 -1.706940 84 1 0 -7.958391 0.217951 -0.757636 85 1 0 4.566326 -0.897511 -1.548130 86 1 0 0.005306 -2.904739 -3.539432 87 1 0 -6.247837 0.833232 -3.271067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0999220 0.0473628 0.0410692 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6946.3657156636 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33841631 A.U. after 11 cycles Convg = 0.4324D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002980825 RMS 0.000304222 Step number 124 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.51D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00130 0.00179 0.00227 0.00283 0.00299 Eigenvalues --- 0.00323 0.00360 0.00438 0.00462 0.00515 Eigenvalues --- 0.00557 0.00575 0.00649 0.00706 0.00727 Eigenvalues --- 0.00743 0.00840 0.00953 0.01026 0.01050 Eigenvalues --- 0.01063 0.01089 0.01228 0.01283 0.01295 Eigenvalues --- 0.01372 0.01402 0.01468 0.01605 0.01674 Eigenvalues --- 0.02227 0.02440 0.02586 0.02703 0.02907 Eigenvalues --- 0.03014 0.03022 0.03090 0.03253 0.03436 Eigenvalues --- 0.03573 0.03858 0.04175 0.04320 0.04376 Eigenvalues --- 0.04480 0.04532 0.04568 0.04602 0.04643 Eigenvalues --- 0.04658 0.04771 0.04836 0.04867 0.04931 Eigenvalues --- 0.04967 0.04993 0.05061 0.05130 0.05210 Eigenvalues --- 0.05266 0.05332 0.05352 0.05414 0.05583 Eigenvalues --- 0.05616 0.05698 0.05767 0.05856 0.05931 Eigenvalues --- 0.05948 0.06015 0.06074 0.06128 0.06216 Eigenvalues --- 0.06310 0.06338 0.06484 0.06526 0.06611 Eigenvalues --- 0.06733 0.06753 0.06798 0.06870 0.06954 Eigenvalues --- 0.07080 0.07151 0.07184 0.07273 0.07333 Eigenvalues --- 0.07404 0.07574 0.07656 0.07872 0.08092 Eigenvalues --- 0.08403 0.08585 0.08895 0.09055 0.09282 Eigenvalues --- 0.09802 0.10245 0.10490 0.10785 0.11043 Eigenvalues --- 0.11167 0.11224 0.11291 0.11472 0.11577 Eigenvalues --- 0.11998 0.12536 0.12968 0.13670 0.13783 Eigenvalues --- 0.13798 0.13871 0.14426 0.14897 0.15382 Eigenvalues --- 0.15851 0.15951 0.16005 0.16033 0.16043 Eigenvalues --- 0.16140 0.16152 0.16171 0.16192 0.16317 Eigenvalues --- 0.16474 0.16671 0.16862 0.17042 0.17246 Eigenvalues --- 0.17450 0.17675 0.18024 0.18363 0.18784 Eigenvalues --- 0.19030 0.19067 0.19538 0.19772 0.20000 Eigenvalues --- 0.20033 0.20135 0.20606 0.20817 0.21139 Eigenvalues --- 0.21522 0.21972 0.22292 0.22576 0.22943 Eigenvalues --- 0.23706 0.24561 0.25030 0.25586 0.26149 Eigenvalues --- 0.26169 0.26549 0.26853 0.26890 0.27029 Eigenvalues --- 0.27174 0.27403 0.27535 0.27701 0.27879 Eigenvalues --- 0.28083 0.28341 0.28434 0.28838 0.29262 Eigenvalues --- 0.30390 0.30873 0.31579 0.33888 0.33987 Eigenvalues --- 0.34148 0.34194 0.34228 0.34262 0.34276 Eigenvalues --- 0.34302 0.34314 0.34332 0.34363 0.34377 Eigenvalues --- 0.34418 0.34431 0.34440 0.34459 0.34490 Eigenvalues --- 0.34546 0.34565 0.34578 0.34616 0.34628 Eigenvalues --- 0.34684 0.34768 0.34799 0.34868 0.34882 Eigenvalues --- 0.35003 0.35405 0.35913 0.36975 0.37554 Eigenvalues --- 0.37805 0.38037 0.38532 0.38686 0.38899 Eigenvalues --- 0.38969 0.39104 0.40059 0.40192 0.40581 Eigenvalues --- 0.40999 0.41121 0.41323 0.41436 0.41841 Eigenvalues --- 0.41938 0.41995 0.42216 0.42662 0.42889 Eigenvalues --- 0.43233 0.44831 0.45845 0.46008 0.49987 Eigenvalues --- 0.51005 0.51047 0.51181 0.51232 0.51276 Eigenvalues --- 0.51332 0.51377 0.51425 0.51477 0.51480 Eigenvalues --- 0.51649 0.52000 0.52523 0.59341 0.63543 Eigenvalues --- 0.72949 0.89194 1.76897 5.01196 12.82470 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.73342 0.88734 -0.44103 -0.25528 -0.21115 DIIS coeff's: 0.39271 -0.03406 -0.51955 0.44760 Cosine: 0.548 > 0.410 Length: 0.762 GDIIS step was calculated using 9 of the last 56 vectors. Iteration 1 RMS(Cart)= 0.02547775 RMS(Int)= 0.00019672 Iteration 2 RMS(Cart)= 0.00101342 RMS(Int)= 0.00002519 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00002519 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93217 0.00069 0.00104 -0.00039 0.00067 2.93284 R2 2.71775 -0.00002 0.00062 0.00022 0.00084 2.71859 R3 2.90421 0.00047 -0.00016 -0.00006 -0.00021 2.90399 R4 2.07827 0.00007 -0.00005 0.00031 0.00026 2.07853 R5 2.72073 0.00041 -0.00005 0.00045 0.00040 2.72113 R6 2.89453 0.00034 0.00016 -0.00074 -0.00058 2.89395 R7 2.06154 -0.00019 0.00015 0.00016 0.00031 2.06184 R8 2.63564 0.00009 0.00019 0.00076 0.00095 2.63659 R9 2.88827 -0.00009 0.00017 0.00007 0.00024 2.88851 R10 2.70595 0.00016 -0.00020 -0.00067 -0.00088 2.70507 R11 2.07219 -0.00006 -0.00007 0.00000 -0.00006 2.07212 R12 2.65026 0.00040 -0.00001 0.00059 0.00057 2.65083 R13 2.68752 0.00023 -0.00051 -0.00058 -0.00109 2.68643 R14 2.06944 0.00014 0.00008 0.00036 0.00044 2.06988 R15 2.07594 -0.00005 -0.00009 -0.00004 -0.00013 2.07580 R16 2.69796 0.00006 -0.00054 -0.00000 -0.00054 2.69742 R17 2.94250 0.00020 -0.00039 -0.00044 -0.00084 2.94167 R18 2.08341 -0.00001 0.00019 0.00046 0.00064 2.08405 R19 2.87816 -0.00038 -0.00045 -0.00003 -0.00049 2.87768 R20 2.69398 0.00018 0.00106 -0.00005 0.00100 2.69499 R21 2.06838 0.00005 -0.00002 -0.00002 -0.00005 2.06833 R22 1.84049 -0.00019 0.00032 -0.00018 0.00015 1.84064 R23 2.68935 -0.00010 -0.00044 -0.00071 -0.00115 2.68819 R24 2.06286 0.00001 0.00017 -0.00007 0.00009 2.06295 R25 2.64120 0.00105 -0.00038 0.00016 -0.00021 2.64099 R26 2.71666 0.00003 0.00000 0.00092 0.00091 2.71756 R27 2.88746 0.00021 -0.00012 0.00095 0.00083 2.88830 R28 2.69162 0.00015 0.00007 0.00008 0.00016 2.69177 R29 2.07310 -0.00022 0.00003 -0.00026 -0.00023 2.07286 R30 1.83998 0.00001 -0.00001 0.00001 0.00000 1.83998 R31 2.71428 0.00036 -0.00008 0.00003 -0.00004 2.71424 R32 2.67950 0.00045 -0.00056 0.00127 0.00071 2.68021 R33 2.90194 0.00019 0.00081 0.00001 0.00080 2.90274 R34 2.07195 -0.00001 -0.00008 -0.00009 -0.00017 2.07178 R35 2.90893 -0.00013 0.00027 0.00013 0.00040 2.90932 R36 2.88363 -0.00011 -0.00054 0.00069 0.00016 2.88378 R37 2.07246 -0.00002 -0.00023 -0.00018 -0.00041 2.07206 R38 2.87890 0.00012 -0.00019 0.00017 0.00000 2.87891 R39 2.68151 0.00003 -0.00022 -0.00004 -0.00026 2.68125 R40 2.08261 -0.00008 -0.00003 0.00010 0.00006 2.08267 R41 1.83566 0.00003 0.00004 0.00010 0.00014 1.83580 R42 2.91446 0.00023 0.00003 -0.00017 -0.00014 2.91432 R43 2.90557 0.00028 -0.00092 0.00028 -0.00064 2.90493 R44 2.07074 -0.00005 -0.00026 0.00015 -0.00011 2.07063 R45 2.72463 -0.00004 0.00003 0.00015 0.00018 2.72481 R46 2.88440 0.00015 -0.00028 0.00035 0.00006 2.88446 R47 2.66874 -0.00007 -0.00000 -0.00015 -0.00015 2.66859 R48 2.08584 0.00004 -0.00016 -0.00007 -0.00023 2.08561 R49 2.70781 -0.00041 -0.00011 -0.00112 -0.00124 2.70658 R50 2.07882 0.00002 0.00017 0.00013 0.00031 2.07913 R51 2.68852 -0.00001 -0.00150 0.00046 -0.00104 2.68748 R52 2.07624 -0.00009 0.00020 -0.00021 -0.00001 2.07623 R53 2.08148 0.00005 0.00053 0.00051 0.00104 2.08252 R54 1.83841 -0.00000 -0.00007 -0.00008 -0.00015 1.83826 R55 2.72172 -0.00003 -0.00028 -0.00058 -0.00086 2.72086 R56 2.87834 -0.00017 -0.00013 -0.00061 -0.00074 2.87761 R57 2.07700 0.00006 0.00003 0.00009 0.00011 2.07712 R58 2.90684 0.00011 -0.00015 0.00021 0.00006 2.90690 R59 2.69253 -0.00023 0.00059 -0.00008 0.00052 2.69304 R60 2.07134 -0.00002 -0.00006 0.00013 0.00007 2.07141 R61 2.92547 0.00011 0.00019 0.00030 0.00053 2.92599 R62 2.86382 0.00017 -0.00012 0.00047 0.00034 2.86416 R63 2.07339 -0.00021 0.00014 -0.00014 0.00000 2.07339 R64 2.89103 0.00060 -0.00059 0.00046 -0.00013 2.89090 R65 2.73360 0.00036 -0.00010 0.00014 0.00005 2.73365 R66 2.06654 -0.00007 -0.00002 -0.00020 -0.00023 2.06631 R67 1.83687 0.00007 0.00001 -0.00000 0.00001 1.83688 R68 1.82843 0.00014 0.00022 0.00027 0.00049 1.82892 R69 1.84888 -0.00009 0.00034 -0.00052 -0.00018 1.84869 R70 2.64803 -0.00012 0.00020 0.00071 0.00091 2.64894 R71 2.67776 -0.00018 0.00054 -0.00029 0.00025 2.67801 R72 2.08073 0.00004 -0.00011 -0.00000 -0.00011 2.08062 R73 2.07673 -0.00008 -0.00013 0.00003 -0.00010 2.07664 R74 2.89659 -0.00000 -0.00004 0.00080 0.00076 2.89735 R75 2.67193 -0.00034 0.00035 0.00006 0.00042 2.67235 R76 2.07577 -0.00005 0.00009 -0.00014 -0.00005 2.07572 R77 1.83524 0.00002 -0.00007 0.00001 -0.00005 1.83518 R78 2.66848 -0.00066 -0.00030 -0.00068 -0.00098 2.66750 R79 2.08516 -0.00007 -0.00050 -0.00007 -0.00057 2.08458 R80 2.70954 -0.00029 0.00017 0.00012 0.00029 2.70983 R81 2.07729 -0.00001 -0.00001 -0.00015 -0.00016 2.07714 R82 2.07175 -0.00000 0.00003 0.00005 0.00008 2.07183 R83 1.83724 -0.00016 -0.00010 0.00006 -0.00004 1.83719 R84 2.68617 0.00031 -0.00072 0.00005 -0.00067 2.68550 R85 2.07252 -0.00009 0.00008 -0.00021 -0.00013 2.07239 R86 1.84950 0.00009 0.00003 -0.00002 0.00001 1.84951 R87 1.83675 0.00048 -0.00013 0.00048 0.00035 1.83710 R88 1.85341 0.00006 0.00019 -0.00040 -0.00021 1.85320 R89 1.82985 0.00009 -0.00005 0.00024 0.00019 1.83004 R90 1.83354 0.00001 -0.00007 0.00004 -0.00004 1.83350 A1 1.80531 0.00120 0.00057 0.00275 0.00331 1.80863 A2 1.97662 -0.00017 0.00174 0.00041 0.00212 1.97874 A3 1.93566 -0.00018 -0.00046 -0.00208 -0.00253 1.93312 A4 1.94401 -0.00048 -0.00003 0.00041 0.00035 1.94435 A5 1.91160 -0.00043 -0.00092 -0.00069 -0.00160 1.91000 A6 1.88965 0.00007 -0.00089 -0.00074 -0.00162 1.88802 A7 2.01357 -0.00042 0.00144 -0.00152 -0.00020 2.01336 A8 1.99476 0.00005 -0.00253 -0.00177 -0.00430 1.99047 A9 1.87440 0.00054 0.00130 0.00173 0.00308 1.87748 A10 1.76626 0.00015 -0.00061 -0.00100 -0.00168 1.76458 A11 1.90081 -0.00017 -0.00057 0.00171 0.00114 1.90195 A12 1.91058 -0.00019 0.00099 0.00096 0.00199 1.91258 A13 2.06608 -0.00215 -0.00172 0.00134 -0.00038 2.06570 A14 1.99565 0.00014 0.00047 0.00020 0.00065 1.99630 A15 1.89449 -0.00011 0.00043 -0.00063 -0.00020 1.89429 A16 1.86536 0.00004 0.00027 0.00065 0.00092 1.86628 A17 1.90109 -0.00019 -0.00028 -0.00168 -0.00194 1.89914 A18 1.88098 0.00014 -0.00118 0.00144 0.00026 1.88124 A19 1.92590 -0.00002 0.00030 0.00010 0.00039 1.92629 A20 2.05857 0.00047 0.00163 0.00168 0.00326 2.06183 A21 1.95839 0.00109 0.00198 0.00188 0.00385 1.96224 A22 1.88139 -0.00018 0.00032 -0.00129 -0.00098 1.88040 A23 1.89322 -0.00031 -0.00011 -0.00022 -0.00033 1.89289 A24 1.93760 -0.00101 -0.00094 0.00107 0.00012 1.93772 A25 1.89767 0.00035 -0.00054 -0.00069 -0.00122 1.89645 A26 1.89412 0.00004 -0.00077 -0.00085 -0.00160 1.89251 A27 1.82584 0.00017 0.00050 0.00096 0.00152 1.82736 A28 1.97505 0.00032 0.00069 0.00109 0.00186 1.97691 A29 1.92087 -0.00030 0.00016 -0.00086 -0.00072 1.92015 A30 1.93797 -0.00003 -0.00198 -0.00083 -0.00293 1.93504 A31 1.91845 -0.00015 0.00017 -0.00004 0.00016 1.91861 A32 1.88541 -0.00002 0.00043 -0.00033 0.00009 1.88551 A33 1.92146 0.00035 0.00042 0.00095 0.00130 1.92276 A34 1.90731 0.00020 -0.00090 0.00073 -0.00015 1.90716 A35 1.91738 -0.00031 -0.00000 -0.00048 -0.00046 1.91693 A36 1.97205 -0.00032 0.00020 -0.00016 0.00006 1.97211 A37 1.88926 -0.00007 -0.00037 0.00048 0.00011 1.88937 A38 1.85487 0.00014 0.00068 -0.00163 -0.00097 1.85391 A39 1.82622 0.00047 -0.00165 0.00017 -0.00148 1.82474 A40 1.90325 -0.00037 0.00040 0.00020 0.00054 1.90379 A41 1.99261 0.00033 0.00079 -0.00135 -0.00054 1.99206 A42 1.84293 0.00017 -0.00110 -0.00032 -0.00142 1.84151 A43 1.84813 0.00021 -0.00043 0.00236 0.00194 1.85007 A44 1.96033 -0.00017 0.00046 -0.00110 -0.00061 1.95972 A45 1.91924 -0.00018 -0.00006 0.00011 0.00005 1.91929 A46 2.01552 -0.00298 0.00594 0.00247 0.00842 2.02393 A47 2.02045 -0.00041 -0.00367 -0.00107 -0.00495 2.01550 A48 1.92570 0.00008 -0.00117 -0.00072 -0.00204 1.92366 A49 1.92764 -0.00024 -0.00001 -0.00116 -0.00112 1.92653 A50 1.86619 0.00011 0.00005 0.00125 0.00134 1.86753 A51 1.93039 0.00032 0.00020 0.00015 0.00039 1.93078 A52 1.88824 -0.00029 0.00061 0.00074 0.00139 1.88963 A53 1.92426 0.00002 0.00032 -0.00019 0.00010 1.92436 A54 1.83760 0.00014 0.00101 -0.00128 -0.00026 1.83733 A55 2.04454 0.00011 -0.00017 -0.00139 -0.00156 2.04298 A56 1.96672 0.00050 0.00088 0.00037 0.00126 1.96798 A57 1.89098 0.00046 -0.00105 -0.00205 -0.00311 1.88787 A58 1.93725 -0.00072 0.00012 0.00015 0.00026 1.93750 A59 1.91890 -0.00041 0.00068 -0.00039 0.00031 1.91922 A60 1.82839 0.00005 -0.00055 0.00077 0.00021 1.82859 A61 1.92132 0.00009 -0.00003 0.00131 0.00126 1.92257 A62 1.96292 0.00035 0.00006 -0.00015 -0.00023 1.96269 A63 1.93680 -0.00089 0.00085 -0.00076 0.00016 1.93696 A64 1.84332 0.00018 -0.00130 -0.00008 -0.00136 1.84196 A65 1.99356 0.00047 -0.00048 0.00198 0.00155 1.99511 A66 1.84899 -0.00028 0.00029 -0.00024 0.00006 1.84904 A67 1.86679 0.00018 0.00050 -0.00093 -0.00046 1.86632 A68 1.92973 -0.00026 0.00003 0.00082 0.00074 1.93047 A69 1.89356 -0.00001 0.00025 -0.00053 -0.00022 1.89334 A70 1.87848 0.00013 -0.00033 0.00001 -0.00031 1.87817 A71 1.95741 0.00004 0.00015 0.00058 0.00077 1.95819 A72 1.87462 0.00014 -0.00049 -0.00056 -0.00102 1.87359 A73 1.92864 -0.00003 0.00036 -0.00033 0.00001 1.92864 A74 1.84327 -0.00001 -0.00009 -0.00007 -0.00016 1.84311 A75 1.85667 0.00011 0.00126 -0.00122 0.00004 1.85671 A76 1.93184 -0.00001 -0.00010 0.00069 0.00058 1.93242 A77 1.91009 -0.00004 -0.00040 0.00020 -0.00020 1.90988 A78 1.93912 -0.00022 -0.00113 -0.00035 -0.00147 1.93765 A79 1.89642 0.00008 0.00016 -0.00005 0.00011 1.89653 A80 1.92801 0.00008 0.00025 0.00066 0.00091 1.92892 A81 2.00548 0.00036 -0.00020 0.00165 0.00154 2.00702 A82 1.89834 0.00029 -0.00141 -0.00095 -0.00232 1.89602 A83 1.91999 -0.00029 -0.00048 -0.00015 -0.00062 1.91937 A84 1.86134 0.00014 0.00096 0.00027 0.00122 1.86256 A85 1.95746 0.00014 0.00026 -0.00009 0.00015 1.95761 A86 1.89415 -0.00031 0.00019 0.00098 0.00117 1.89532 A87 1.92969 0.00004 0.00048 -0.00005 0.00043 1.93013 A88 1.87581 -0.00013 0.00001 -0.00038 -0.00046 1.87535 A89 1.93080 0.00001 0.00110 0.00115 0.00231 1.93311 A90 1.95439 0.00009 -0.00026 0.00085 0.00059 1.95498 A91 1.87275 0.00017 -0.00044 -0.00179 -0.00218 1.87056 A92 1.91253 -0.00011 -0.00026 -0.00008 -0.00032 1.91220 A93 1.91533 -0.00003 -0.00018 0.00011 -0.00009 1.91524 A94 1.89026 -0.00089 -0.00211 -0.00021 -0.00232 1.88794 A95 1.91777 -0.00010 0.00078 -0.00055 0.00022 1.91800 A96 1.90983 0.00061 -0.00021 0.00203 0.00183 1.91166 A97 1.95098 0.00034 0.00075 -0.00009 0.00066 1.95164 A98 1.90921 0.00015 0.00177 -0.00021 0.00155 1.91076 A99 1.88559 -0.00010 -0.00095 -0.00090 -0.00185 1.88374 A100 1.83935 0.00010 0.00102 0.00038 0.00140 1.84075 A101 1.92700 0.00006 -0.00072 0.00017 -0.00053 1.92646 A102 1.98773 0.00018 0.00001 -0.00009 -0.00008 1.98764 A103 1.88892 0.00000 -0.00027 0.00000 -0.00027 1.88865 A104 1.86271 -0.00018 0.00077 0.00075 0.00152 1.86423 A105 1.90655 0.00001 0.00046 0.00000 0.00046 1.90701 A106 1.88956 -0.00008 -0.00022 -0.00086 -0.00107 1.88849 A107 1.92776 0.00004 -0.00008 -0.00050 -0.00058 1.92718 A108 1.96053 0.00018 -0.00038 0.00070 0.00033 1.96086 A109 1.88577 -0.00010 -0.00012 0.00036 0.00023 1.88601 A110 1.95211 -0.00015 0.00135 -0.00108 0.00027 1.95238 A111 1.90074 0.00007 -0.00079 0.00035 -0.00043 1.90031 A112 1.83255 -0.00004 -0.00006 0.00026 0.00020 1.83275 A113 1.90870 -0.00004 -0.00059 0.00160 0.00109 1.90979 A114 1.87504 0.00009 0.00007 0.00044 0.00046 1.87551 A115 1.92606 0.00007 -0.00013 -0.00026 -0.00043 1.92564 A116 1.94006 -0.00019 -0.00090 -0.00104 -0.00198 1.93809 A117 1.90816 -0.00007 0.00193 -0.00191 0.00004 1.90820 A118 1.90574 0.00015 -0.00042 0.00121 0.00080 1.90654 A119 1.91128 -0.00019 -0.00192 0.00168 -0.00021 1.91107 A120 1.92156 -0.00014 0.00175 0.00070 0.00241 1.92397 A121 1.89780 0.00011 -0.00066 -0.00033 -0.00098 1.89682 A122 1.97656 0.00026 -0.00102 0.00109 0.00008 1.97664 A123 1.91316 0.00006 0.00113 -0.00140 -0.00029 1.91287 A124 1.84111 -0.00009 0.00082 -0.00194 -0.00112 1.83999 A125 1.84240 -0.00012 0.00061 -0.00078 -0.00017 1.84223 A126 1.89943 0.00008 0.00056 0.00009 0.00065 1.90008 A127 1.94699 0.00065 -0.00019 0.00142 0.00123 1.94822 A128 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-0.00002 0.00411 -0.00055 0.00358 -1.04199 D233 1.16390 0.00003 0.00905 -0.00280 0.00626 1.17016 D234 -3.06230 -0.00001 0.00492 -0.00235 0.00257 -3.05974 D235 1.69231 -0.00008 0.01476 -0.01096 0.00381 1.69612 D236 -0.45393 0.00009 0.01667 -0.01445 0.00221 -0.45172 D237 -2.54624 -0.00007 0.01532 -0.01208 0.00324 -2.54300 D238 -1.00718 0.00008 0.00199 -0.00036 0.00162 -1.00556 D239 1.08221 -0.00009 0.00200 -0.00007 0.00193 1.08414 D240 -3.09714 -0.00001 0.00176 -0.00004 0.00172 -3.09542 D241 3.06995 -0.00010 -0.00330 -0.00844 -0.01175 3.05820 D242 1.00310 0.00001 -0.00395 -0.00856 -0.01251 0.99058 D243 -1.10652 -0.00007 -0.00340 -0.00876 -0.01216 -1.11868 D244 0.93945 -0.00010 -0.00236 -0.00019 -0.00255 0.93690 D245 -1.22287 -0.00006 -0.00277 -0.00017 -0.00294 -1.22581 D246 2.97667 -0.00003 -0.00236 -0.00041 -0.00277 2.97390 D247 -3.13797 0.00009 -0.00334 0.00033 -0.00301 -3.14098 D248 0.98289 0.00013 -0.00375 0.00035 -0.00340 0.97949 D249 -1.10075 0.00017 -0.00334 0.00011 -0.00323 -1.10398 D250 -1.12085 -0.00007 -0.00238 -0.00026 -0.00264 -1.12349 D251 3.00001 -0.00003 -0.00279 -0.00024 -0.00303 2.99699 D252 0.91637 0.00000 -0.00238 -0.00048 -0.00285 0.91352 D253 1.30241 -0.00022 0.01141 -0.01309 -0.00169 1.30072 D254 -0.87524 -0.00020 0.01198 -0.01332 -0.00135 -0.87659 D255 -2.90281 -0.00017 0.01217 -0.01374 -0.00155 -2.90436 D256 1.65052 -0.00015 -0.03650 0.00186 -0.03465 1.61587 D257 -0.50246 -0.00025 -0.04012 0.00377 -0.03639 -0.53885 D258 -2.58046 -0.00029 -0.03755 0.00235 -0.03515 -2.61561 D259 -2.95822 -0.00004 0.00284 0.01356 0.01640 -2.94182 D260 -0.86284 -0.00002 0.00343 0.01326 0.01669 -0.84615 D261 1.24850 -0.00010 0.00344 0.01255 0.01599 1.26449 D262 1.11792 0.00005 0.00038 0.00187 0.00225 1.12016 D263 -3.01293 0.00004 0.00099 0.00191 0.00290 -3.01003 D264 -0.93204 -0.00000 0.00073 0.00193 0.00266 -0.92938 Item Value Threshold Converged? Maximum Force 0.002981 0.002500 NO RMS Force 0.000304 0.001667 YES Maximum Displacement 0.121031 0.010000 NO RMS Displacement 0.025428 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101091 0.626105 1.589610 2 6 0 -0.682378 -0.706236 1.449162 3 8 0 0.833238 0.720544 0.354840 4 6 0 -0.806910 1.848239 1.798068 5 8 0 -1.932888 -0.764242 2.160742 6 6 0 0.044695 -1.921977 2.031020 7 6 0 1.804131 1.715303 0.234547 8 6 0 -2.058699 1.569693 2.629849 9 8 0 -0.045569 2.876573 2.439920 10 6 0 -2.786784 0.346378 2.089187 11 8 0 1.402074 -1.992722 1.614538 12 8 0 2.810652 1.140240 -0.598357 13 6 0 1.258852 3.035058 -0.385226 14 8 0 -2.876057 2.738056 2.656025 15 8 0 -3.192879 0.683757 0.768256 16 6 0 1.836061 -3.238103 1.152122 17 6 0 3.996190 1.934906 -0.774589 18 6 0 2.351963 3.727852 -1.198377 19 8 0 0.121030 2.767742 -1.199407 20 6 0 -4.019784 -0.265323 0.076542 21 8 0 1.523456 -3.455410 -0.214134 22 6 0 3.355179 -3.324352 1.362672 23 6 0 3.725277 3.440869 -0.604616 24 6 0 5.142886 1.402460 0.080023 25 8 0 2.067032 5.117083 -1.243163 26 6 0 -3.727142 -0.082992 -1.426614 27 6 0 -5.505573 -0.017254 0.383056 28 6 0 2.131355 -2.525755 -1.133531 29 6 0 4.032845 -2.307543 0.447942 30 8 0 3.666647 -3.107916 2.722941 31 8 0 4.676306 4.214502 -1.345159 32 8 0 5.628460 0.209447 -0.522848 33 8 0 -4.621568 -0.891869 -2.213248 34 6 0 -2.311326 -0.471606 -1.830662 35 6 0 -6.393461 -0.870906 -0.538461 36 8 0 -5.816680 -0.222266 1.758587 37 6 0 3.672282 -2.610237 -1.007617 38 6 0 1.677780 -2.904258 -2.529307 39 8 0 5.458743 -2.288165 0.690928 40 6 0 -5.988815 -0.665281 -2.002949 41 8 0 -2.032117 -1.776979 -1.354918 42 8 0 -7.775351 -0.638340 -0.348457 43 8 0 4.362155 -1.807200 -1.941301 44 8 0 0.317367 -2.491769 -2.717548 45 8 0 -6.394070 0.655613 -2.335429 46 1 0 0.807613 0.576073 2.431110 47 1 0 -0.871055 -0.866974 0.386607 48 1 0 -1.131771 2.177939 0.804028 49 1 0 -0.506942 -2.817959 1.726613 50 1 0 0.016515 -1.852344 3.126915 51 1 0 2.226420 1.952421 1.225349 52 1 0 -1.777461 1.369969 3.668589 53 1 0 -0.695274 3.574781 2.637686 54 1 0 -3.658503 0.083692 2.691547 55 1 0 0.982979 3.691297 0.449316 56 1 0 -3.347515 2.740361 1.804104 57 1 0 1.333724 -4.052801 1.686800 58 1 0 4.288537 1.797877 -1.822461 59 1 0 2.336143 3.297649 -2.212922 60 1 0 -0.131983 3.623276 -1.583836 61 1 0 -3.731666 -1.281191 0.369150 62 1 0 3.661878 -4.337618 1.050765 63 1 0 3.740672 3.745909 0.452366 64 1 0 4.793986 1.228225 1.107175 65 1 0 5.951548 2.150138 0.118642 66 1 0 2.843519 5.527823 -1.661050 67 1 0 -3.878111 0.975855 -1.680007 68 1 0 -5.718309 1.042133 0.198737 69 1 0 1.804447 -1.502013 -0.912373 70 1 0 3.679040 -1.307477 0.713114 71 1 0 4.631287 -2.992413 2.754237 72 1 0 5.411993 4.448308 -0.761396 73 1 0 5.822282 -0.478825 0.144803 74 1 0 -2.258017 -0.424251 -2.929367 75 1 0 -1.611224 0.274211 -1.429147 76 1 0 -6.227528 -1.931056 -0.303751 77 1 0 -5.934214 -1.175623 1.901425 78 1 0 3.961439 -3.651619 -1.228459 79 1 0 1.772904 -3.992283 -2.653132 80 1 0 2.331313 -2.400457 -3.251178 81 1 0 5.882221 -2.853699 0.023086 82 1 0 -6.500118 -1.394748 -2.642571 83 1 0 -1.150169 -2.040015 -1.687895 84 1 0 -7.962961 0.222574 -0.759199 85 1 0 4.548432 -0.929871 -1.544675 86 1 0 -0.013235 -2.895750 -3.533228 87 1 0 -6.260987 0.774797 -3.289088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0996488 0.0473398 0.0409450 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6942.2969905126 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33858340 A.U. after 11 cycles Convg = 0.3689D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002879569 RMS 0.000282224 Step number 125 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 2.03D-01 DXMaxT set to 6.10D-01 Eigenvalues --- 0.00160 0.00180 0.00199 0.00271 0.00301 Eigenvalues --- 0.00313 0.00359 0.00420 0.00463 0.00516 Eigenvalues --- 0.00550 0.00582 0.00653 0.00703 0.00715 Eigenvalues --- 0.00750 0.00864 0.00896 0.01024 0.01045 Eigenvalues --- 0.01057 0.01093 0.01224 0.01282 0.01289 Eigenvalues --- 0.01368 0.01409 0.01470 0.01600 0.01680 Eigenvalues --- 0.02231 0.02440 0.02585 0.02730 0.02902 Eigenvalues --- 0.02977 0.03020 0.03082 0.03251 0.03443 Eigenvalues --- 0.03571 0.03863 0.04185 0.04324 0.04379 Eigenvalues --- 0.04483 0.04535 0.04566 0.04597 0.04645 Eigenvalues --- 0.04661 0.04781 0.04820 0.04869 0.04930 Eigenvalues --- 0.04958 0.04981 0.05059 0.05125 0.05215 Eigenvalues --- 0.05269 0.05324 0.05352 0.05410 0.05571 Eigenvalues --- 0.05629 0.05695 0.05768 0.05858 0.05922 Eigenvalues --- 0.05946 0.06012 0.06066 0.06119 0.06224 Eigenvalues --- 0.06311 0.06337 0.06485 0.06526 0.06606 Eigenvalues --- 0.06719 0.06760 0.06795 0.06870 0.06951 Eigenvalues --- 0.07081 0.07139 0.07189 0.07277 0.07325 Eigenvalues --- 0.07436 0.07581 0.07650 0.07880 0.08083 Eigenvalues --- 0.08348 0.08593 0.08901 0.09055 0.09254 Eigenvalues --- 0.09806 0.10244 0.10469 0.10767 0.11005 Eigenvalues --- 0.11213 0.11222 0.11285 0.11476 0.11589 Eigenvalues --- 0.11986 0.12511 0.12953 0.13655 0.13782 Eigenvalues --- 0.13819 0.13866 0.14412 0.14894 0.15333 Eigenvalues --- 0.15843 0.15952 0.16005 0.16033 0.16052 Eigenvalues --- 0.16134 0.16150 0.16172 0.16181 0.16355 Eigenvalues --- 0.16479 0.16751 0.16933 0.17121 0.17197 Eigenvalues --- 0.17438 0.17746 0.18021 0.18267 0.18655 Eigenvalues --- 0.19051 0.19053 0.19431 0.19690 0.19983 Eigenvalues --- 0.20054 0.20128 0.20601 0.20738 0.21209 Eigenvalues --- 0.21517 0.22008 0.22269 0.22786 0.22928 Eigenvalues --- 0.23859 0.24535 0.25042 0.25621 0.26152 Eigenvalues --- 0.26185 0.26568 0.26864 0.26890 0.27007 Eigenvalues --- 0.27174 0.27454 0.27559 0.27712 0.27864 Eigenvalues --- 0.28086 0.28339 0.28468 0.28844 0.29293 Eigenvalues --- 0.30466 0.31321 0.31528 0.33875 0.33976 Eigenvalues --- 0.34119 0.34193 0.34224 0.34261 0.34276 Eigenvalues --- 0.34302 0.34311 0.34334 0.34358 0.34380 Eigenvalues --- 0.34421 0.34431 0.34444 0.34459 0.34485 Eigenvalues --- 0.34548 0.34555 0.34580 0.34615 0.34630 Eigenvalues --- 0.34684 0.34769 0.34799 0.34869 0.34870 Eigenvalues --- 0.35016 0.35380 0.36393 0.36934 0.37593 Eigenvalues --- 0.37814 0.38016 0.38515 0.38694 0.38915 Eigenvalues --- 0.38932 0.39097 0.40050 0.40242 0.40677 Eigenvalues --- 0.41014 0.41117 0.41353 0.41432 0.41852 Eigenvalues --- 0.41980 0.42190 0.42299 0.42704 0.43177 Eigenvalues --- 0.43378 0.44784 0.45926 0.46341 0.49895 Eigenvalues --- 0.50992 0.51065 0.51176 0.51227 0.51272 Eigenvalues --- 0.51342 0.51391 0.51430 0.51479 0.51521 Eigenvalues --- 0.51642 0.51941 0.52568 0.59804 0.63259 Eigenvalues --- 0.78042 0.87411 1.75765 4.90758 11.80125 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.10146 -0.07884 0.60648 -0.32372 -0.40684 DIIS coeff's: -0.17921 0.32789 0.08508 -0.38656 1.07192 DIIS coeff's: -0.81767 Cosine: 0.439 > 0.000 Length: 1.460 GDIIS step was calculated using 11 of the last 57 vectors. Iteration 1 RMS(Cart)= 0.01939962 RMS(Int)= 0.00015863 Iteration 2 RMS(Cart)= 0.00021165 RMS(Int)= 0.00002313 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002313 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93284 0.00015 0.00039 -0.00043 -0.00001 2.93283 R2 2.71859 -0.00050 0.00089 -0.00084 0.00005 2.71864 R3 2.90399 0.00033 0.00013 0.00001 0.00014 2.90413 R4 2.07853 0.00009 -0.00004 0.00020 0.00015 2.07868 R5 2.72113 0.00009 -0.00018 0.00010 -0.00006 2.72107 R6 2.89395 0.00017 -0.00000 -0.00083 -0.00083 2.89311 R7 2.06184 -0.00019 -0.00016 -0.00012 -0.00028 2.06156 R8 2.63659 -0.00041 0.00008 -0.00039 -0.00031 2.63628 R9 2.88851 -0.00009 0.00065 -0.00085 -0.00023 2.88829 R10 2.70507 0.00054 0.00007 -0.00012 -0.00004 2.70503 R11 2.07212 0.00004 -0.00008 0.00033 0.00025 2.07237 R12 2.65083 0.00033 0.00019 0.00087 0.00107 2.65190 R13 2.68643 0.00013 -0.00006 -0.00004 -0.00010 2.68633 R14 2.06988 0.00011 0.00009 0.00018 0.00027 2.07015 R15 2.07580 -0.00004 0.00001 -0.00005 -0.00004 2.07576 R16 2.69742 0.00004 -0.00032 0.00051 0.00020 2.69762 R17 2.94167 0.00011 -0.00016 -0.00052 -0.00067 2.94099 R18 2.08405 -0.00009 0.00027 0.00015 0.00042 2.08448 R19 2.87768 -0.00032 -0.00047 -0.00038 -0.00087 2.87680 R20 2.69499 -0.00013 0.00087 -0.00060 0.00027 2.69526 R21 2.06833 0.00005 0.00006 -0.00003 0.00003 2.06837 R22 1.84064 -0.00022 0.00014 -0.00022 -0.00008 1.84056 R23 2.68819 0.00001 -0.00019 -0.00123 -0.00142 2.68677 R24 2.06295 0.00000 0.00003 0.00004 0.00006 2.06301 R25 2.64099 0.00082 0.00010 0.00013 0.00022 2.64121 R26 2.71756 -0.00046 0.00080 0.00029 0.00108 2.71864 R27 2.88830 0.00022 0.00004 0.00077 0.00082 2.88912 R28 2.69177 0.00010 0.00021 0.00010 0.00031 2.69208 R29 2.07286 -0.00025 -0.00021 -0.00038 -0.00059 2.07228 R30 1.83998 0.00001 0.00004 -0.00011 -0.00007 1.83991 R31 2.71424 0.00025 0.00009 0.00024 0.00033 2.71456 R32 2.68021 0.00025 0.00062 0.00087 0.00150 2.68172 R33 2.90274 0.00023 0.00009 0.00002 0.00009 2.90283 R34 2.07178 -0.00001 -0.00013 -0.00006 -0.00020 2.07158 R35 2.90932 0.00010 -0.00029 0.00070 0.00039 2.90971 R36 2.88378 -0.00016 -0.00035 0.00053 0.00018 2.88397 R37 2.07206 0.00006 -0.00022 0.00006 -0.00016 2.07190 R38 2.87891 0.00025 -0.00040 0.00045 0.00007 2.87897 R39 2.68125 0.00006 -0.00012 0.00019 0.00007 2.68132 R40 2.08267 -0.00007 0.00001 0.00002 0.00003 2.08270 R41 1.83580 -0.00002 0.00001 -0.00002 -0.00000 1.83580 R42 2.91432 0.00010 0.00009 -0.00013 -0.00005 2.91427 R43 2.90493 0.00032 -0.00059 0.00089 0.00031 2.90524 R44 2.07063 -0.00002 -0.00025 0.00012 -0.00012 2.07050 R45 2.72481 -0.00025 0.00000 -0.00018 -0.00018 2.72462 R46 2.88446 0.00021 -0.00050 0.00015 -0.00035 2.88411 R47 2.66859 -0.00005 -0.00008 -0.00015 -0.00023 2.66836 R48 2.08561 0.00010 -0.00023 0.00024 0.00001 2.08562 R49 2.70658 -0.00036 -0.00040 -0.00087 -0.00127 2.70531 R50 2.07913 0.00002 -0.00000 0.00016 0.00016 2.07929 R51 2.68748 0.00017 -0.00051 0.00057 0.00006 2.68754 R52 2.07623 -0.00004 -0.00019 -0.00003 -0.00022 2.07601 R53 2.08252 -0.00008 0.00022 0.00020 0.00042 2.08294 R54 1.83826 0.00002 -0.00004 -0.00005 -0.00009 1.83817 R55 2.72086 0.00011 -0.00046 0.00003 -0.00043 2.72043 R56 2.87761 -0.00000 0.00008 -0.00012 -0.00004 2.87757 R57 2.07712 0.00008 0.00008 0.00003 0.00011 2.07723 R58 2.90690 0.00011 0.00012 0.00003 0.00015 2.90705 R59 2.69304 -0.00039 0.00015 -0.00043 -0.00028 2.69277 R60 2.07141 0.00000 0.00005 0.00003 0.00008 2.07149 R61 2.92599 0.00009 0.00007 0.00025 0.00033 2.92632 R62 2.86416 0.00009 0.00011 0.00023 0.00034 2.86450 R63 2.07339 -0.00016 -0.00004 0.00017 0.00013 2.07352 R64 2.89090 0.00059 -0.00036 0.00103 0.00065 2.89155 R65 2.73365 0.00010 0.00197 -0.00010 0.00187 2.73552 R66 2.06631 0.00002 0.00003 -0.00003 -0.00000 2.06631 R67 1.83688 0.00008 -0.00012 0.00003 -0.00009 1.83679 R68 1.82892 0.00002 0.00012 0.00013 0.00025 1.82917 R69 1.84869 -0.00017 0.00143 0.00060 0.00203 1.85072 R70 2.64894 -0.00031 0.00023 -0.00012 0.00010 2.64905 R71 2.67801 -0.00014 0.00012 0.00000 0.00012 2.67813 R72 2.08062 0.00005 -0.00001 -0.00009 -0.00011 2.08051 R73 2.07664 0.00002 -0.00016 0.00031 0.00015 2.07679 R74 2.89735 -0.00001 0.00001 0.00030 0.00031 2.89766 R75 2.67235 -0.00051 -0.00008 -0.00021 -0.00029 2.67206 R76 2.07572 -0.00003 -0.00006 -0.00015 -0.00021 2.07551 R77 1.83518 -0.00000 -0.00003 0.00001 -0.00002 1.83516 R78 2.66750 -0.00049 -0.00065 -0.00009 -0.00074 2.66676 R79 2.08458 -0.00000 -0.00042 0.00012 -0.00030 2.08428 R80 2.70983 -0.00030 -0.00019 -0.00009 -0.00028 2.70955 R81 2.07714 0.00004 -0.00011 0.00002 -0.00008 2.07705 R82 2.07183 -0.00006 0.00008 -0.00015 -0.00007 2.07176 R83 1.83719 -0.00016 -0.00001 0.00005 0.00003 1.83723 R84 2.68550 0.00039 -0.00045 0.00069 0.00024 2.68574 R85 2.07239 -0.00006 -0.00009 -0.00016 -0.00025 2.07214 R86 1.84951 0.00026 -0.00019 0.00041 0.00022 1.84973 R87 1.83710 0.00031 0.00023 0.00017 0.00040 1.83750 R88 1.85320 0.00004 0.00079 -0.00038 0.00040 1.85360 R89 1.83004 0.00003 -0.00010 0.00015 0.00005 1.83009 R90 1.83350 0.00001 -0.00010 0.00002 -0.00008 1.83342 A1 1.80863 0.00043 0.00006 0.00021 0.00023 1.80886 A2 1.97874 0.00007 0.00000 0.00108 0.00118 1.97992 A3 1.93312 -0.00017 0.00016 -0.00065 -0.00050 1.93262 A4 1.94435 -0.00005 -0.00023 0.00002 -0.00024 1.94412 A5 1.91000 -0.00031 -0.00034 0.00043 0.00011 1.91012 A6 1.88802 0.00003 0.00031 -0.00105 -0.00077 1.88726 A7 2.01336 -0.00033 -0.00003 0.00035 0.00043 2.01379 A8 1.99047 -0.00052 0.00036 -0.00260 -0.00228 1.98819 A9 1.87748 0.00060 0.00012 0.00046 0.00057 1.87805 A10 1.76458 0.00062 0.00030 0.00084 0.00108 1.76566 A11 1.90195 -0.00026 -0.00038 0.00107 0.00067 1.90262 A12 1.91258 -0.00016 -0.00044 -0.00003 -0.00044 1.91214 A13 2.06570 -0.00160 0.00084 -0.00043 0.00040 2.06610 A14 1.99630 -0.00005 0.00091 -0.00117 -0.00022 1.99608 A15 1.89429 -0.00008 0.00035 -0.00060 -0.00026 1.89402 A16 1.86628 0.00002 0.00019 -0.00030 -0.00012 1.86616 A17 1.89914 0.00005 -0.00022 -0.00016 -0.00040 1.89874 A18 1.88124 0.00012 -0.00105 0.00188 0.00084 1.88207 A19 1.92629 -0.00007 -0.00020 0.00040 0.00020 1.92649 A20 2.06183 0.00028 0.00038 0.00129 0.00179 2.06362 A21 1.96224 -0.00066 -0.00081 -0.00222 -0.00304 1.95920 A22 1.88040 0.00032 0.00042 -0.00030 0.00012 1.88053 A23 1.89289 0.00014 0.00024 0.00135 0.00160 1.89449 A24 1.93772 -0.00038 -0.00051 0.00145 0.00093 1.93865 A25 1.89645 0.00073 0.00089 -0.00014 0.00074 1.89719 A26 1.89251 -0.00014 -0.00019 -0.00008 -0.00027 1.89225 A27 1.82736 -0.00023 -0.00127 0.00118 -0.00006 1.82730 A28 1.97691 0.00061 0.00109 -0.00014 0.00101 1.97792 A29 1.92015 -0.00031 0.00046 -0.00075 -0.00030 1.91985 A30 1.93504 0.00012 -0.00111 0.00049 -0.00071 1.93433 A31 1.91861 -0.00017 0.00043 -0.00022 0.00023 1.91884 A32 1.88551 -0.00005 0.00035 -0.00053 -0.00018 1.88532 A33 1.92276 0.00020 0.00144 -0.00096 0.00053 1.92329 A34 1.90716 0.00013 0.00001 0.00042 0.00042 1.90759 A35 1.91693 -0.00019 -0.00070 0.00017 -0.00054 1.91638 A36 1.97211 -0.00024 -0.00053 0.00025 -0.00029 1.97182 A37 1.88937 -0.00006 -0.00087 0.00088 -0.00000 1.88937 A38 1.85391 0.00016 0.00055 -0.00073 -0.00017 1.85374 A39 1.82474 0.00082 0.00034 0.00127 0.00161 1.82636 A40 1.90379 -0.00024 0.00049 -0.00105 -0.00052 1.90327 A41 1.99206 0.00049 0.00042 -0.00015 0.00026 1.99232 A42 1.84151 0.00005 -0.00088 0.00080 -0.00009 1.84141 A43 1.85007 -0.00032 0.00032 0.00026 0.00060 1.85067 A44 1.95972 -0.00005 -0.00034 -0.00099 -0.00137 1.95835 A45 1.91929 0.00007 -0.00001 0.00105 0.00104 1.92033 A46 2.02393 -0.00288 0.00051 -0.00073 -0.00022 2.02371 A47 2.01550 -0.00037 -0.00122 -0.00070 -0.00214 2.01336 A48 1.92366 0.00001 0.00026 -0.00034 -0.00018 1.92349 A49 1.92653 -0.00017 -0.00050 -0.00063 -0.00110 1.92542 A50 1.86753 0.00008 -0.00045 0.00068 0.00026 1.86779 A51 1.93078 0.00033 0.00020 0.00128 0.00150 1.93228 A52 1.88963 -0.00027 -0.00009 -0.00070 -0.00076 1.88887 A53 1.92436 0.00001 0.00058 -0.00033 0.00024 1.92460 A54 1.83733 0.00020 0.00085 -0.00016 0.00069 1.83803 A55 2.04298 0.00062 -0.00117 0.00017 -0.00100 2.04198 A56 1.96798 0.00057 -0.00061 0.00014 -0.00047 1.96751 A57 1.88787 0.00032 0.00031 -0.00012 0.00019 1.88806 A58 1.93750 -0.00067 -0.00003 -0.00010 -0.00014 1.93736 A59 1.91922 -0.00038 0.00062 -0.00100 -0.00037 1.91884 A60 1.82859 -0.00006 -0.00003 0.00001 -0.00002 1.82857 A61 1.92257 0.00020 -0.00027 0.00110 0.00083 1.92341 A62 1.96269 0.00033 0.00072 -0.00039 0.00019 1.96288 A63 1.93696 -0.00115 -0.00020 -0.00227 -0.00242 1.93454 A64 1.84196 0.00027 -0.00064 0.00110 0.00049 1.84246 A65 1.99511 0.00068 0.00094 0.00143 0.00244 1.99755 A66 1.84904 -0.00032 -0.00060 0.00018 -0.00040 1.84865 A67 1.86632 0.00022 -0.00045 0.00012 -0.00036 1.86596 A68 1.93047 -0.00034 0.00057 -0.00017 0.00034 1.93081 A69 1.89334 0.00002 -0.00027 -0.00031 -0.00053 1.89281 A70 1.87817 0.00014 -0.00019 0.00041 0.00021 1.87837 A71 1.95819 0.00007 0.00031 -0.00017 0.00015 1.95834 A72 1.87359 0.00015 -0.00077 0.00037 -0.00038 1.87321 A73 1.92864 -0.00004 0.00033 -0.00010 0.00022 1.92886 A74 1.84311 0.00005 -0.00022 0.00046 0.00024 1.84335 A75 1.85671 -0.00002 0.00130 -0.00102 0.00027 1.85698 A76 1.93242 0.00010 0.00064 -0.00085 -0.00022 1.93219 A77 1.90988 -0.00002 -0.00053 0.00046 -0.00006 1.90983 A78 1.93765 -0.00019 -0.00171 0.00106 -0.00062 1.93703 A79 1.89653 0.00010 0.00010 -0.00042 -0.00032 1.89620 A80 1.92892 0.00003 0.00022 0.00071 0.00092 1.92984 A81 2.00702 0.00040 -0.00030 0.00107 0.00075 2.00777 A82 1.89602 0.00027 -0.00090 -0.00031 -0.00122 1.89480 A83 1.91937 -0.00026 -0.00093 0.00012 -0.00080 1.91858 A84 1.86256 0.00015 0.00112 0.00032 0.00144 1.86399 A85 1.95761 0.00012 0.00044 -0.00018 0.00025 1.95786 A86 1.89532 -0.00030 -0.00012 0.00060 0.00048 1.89580 A87 1.93013 0.00002 0.00042 -0.00052 -0.00011 1.93002 A88 1.87535 -0.00011 -0.00049 0.00078 0.00020 1.87555 A89 1.93311 0.00006 -0.00014 0.00141 0.00132 1.93443 A90 1.95498 0.00006 0.00068 -0.00007 0.00060 1.95559 A91 1.87056 0.00012 -0.00022 -0.00183 -0.00202 1.86854 A92 1.91220 -0.00010 0.00006 -0.00020 -0.00012 1.91209 A93 1.91524 -0.00003 0.00007 -0.00016 -0.00012 1.91512 A94 1.88794 -0.00096 0.00157 -0.00080 0.00077 1.88871 A95 1.91800 -0.00011 0.00048 -0.00088 -0.00041 1.91758 A96 1.91166 0.00055 -0.00017 0.00168 0.00153 1.91318 A97 1.95164 0.00036 0.00088 -0.00002 0.00084 1.95248 A98 1.91076 0.00021 -0.00154 0.00024 -0.00128 1.90949 A99 1.88374 -0.00003 -0.00125 -0.00015 -0.00141 1.88232 A100 1.84075 0.00005 0.00065 0.00021 0.00086 1.84161 A101 1.92646 0.00003 -0.00061 0.00065 0.00007 1.92653 A102 1.98764 0.00010 0.00069 -0.00103 -0.00036 1.98729 A103 1.88865 0.00003 -0.00005 0.00026 0.00021 1.88886 A104 1.86423 -0.00012 0.00033 -0.00012 0.00019 1.86442 A105 1.90701 -0.00001 0.00012 -0.00006 0.00006 1.90706 A106 1.88849 -0.00002 -0.00049 0.00032 -0.00016 1.88833 A107 1.92718 -0.00000 -0.00081 0.00032 -0.00046 1.92672 A108 1.96086 0.00018 0.00048 0.00012 0.00059 1.96145 A109 1.88601 -0.00010 -0.00039 -0.00031 -0.00069 1.88532 A110 1.95238 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D214 1.10285 0.00002 -0.00347 0.00332 -0.00013 1.10272 D215 -1.10933 -0.00017 -0.00325 0.00339 0.00017 -1.10916 D216 3.13402 -0.00001 -0.00354 0.00417 0.00065 3.13467 D217 1.31143 0.00006 0.00827 0.00066 0.00892 1.32035 D218 -0.80173 0.00007 0.00778 0.00025 0.00802 -0.79371 D219 -2.87293 0.00011 0.00822 0.00031 0.00852 -2.86441 D220 -2.88369 -0.00005 0.00738 0.00154 0.00892 -2.87477 D221 1.28635 -0.00003 0.00688 0.00113 0.00801 1.29436 D222 -0.78486 0.00001 0.00733 0.00120 0.00852 -0.77634 D223 -0.77779 -0.00011 0.00689 -0.00019 0.00670 -0.77109 D224 -2.89094 -0.00010 0.00639 -0.00060 0.00580 -2.88514 D225 1.32104 -0.00006 0.00684 -0.00054 0.00630 1.32734 D226 1.03714 0.00007 0.00241 -0.00093 0.00149 1.03863 D227 -3.03389 0.00014 0.00469 -0.00247 0.00223 -3.03166 D228 -0.98060 0.00008 0.00254 -0.00143 0.00112 -0.97948 D229 -3.09109 -0.00004 0.00084 0.00048 0.00132 -3.08977 D230 -0.87894 0.00003 0.00313 -0.00106 0.00207 -0.87687 D231 1.17434 -0.00003 0.00098 -0.00003 0.00096 1.17530 D232 -1.04199 0.00006 0.00325 -0.00113 0.00213 -1.03986 D233 1.17016 0.00013 0.00554 -0.00267 0.00287 1.17303 D234 -3.05974 0.00007 0.00339 -0.00164 0.00176 -3.05797 D235 1.69612 -0.00005 0.02206 -0.00709 0.01496 1.71108 D236 -0.45172 0.00024 0.02271 -0.00887 0.01386 -0.43787 D237 -2.54300 -0.00000 0.02222 -0.00815 0.01406 -2.52893 D238 -1.00556 0.00007 0.00178 -0.00300 -0.00124 -1.00680 D239 1.08414 -0.00011 0.00053 -0.00341 -0.00289 1.08125 D240 -3.09542 -0.00001 0.00093 -0.00284 -0.00193 -3.09735 D241 3.05820 0.00001 -0.00364 -0.01305 -0.01669 3.04151 D242 0.99058 0.00004 -0.00359 -0.01347 -0.01705 0.97353 D243 -1.11868 -0.00001 -0.00363 -0.01344 -0.01707 -1.13575 D244 0.93690 -0.00006 -0.00192 0.00322 0.00130 0.93820 D245 -1.22581 0.00001 -0.00106 0.00375 0.00270 -1.22312 D246 2.97390 -0.00000 -0.00122 0.00335 0.00214 2.97604 D247 -3.14098 0.00013 -0.00146 0.00460 0.00314 -3.13784 D248 0.97949 0.00021 -0.00059 0.00513 0.00454 0.98403 D249 -1.10398 0.00019 -0.00075 0.00474 0.00398 -1.10000 D250 -1.12349 -0.00007 -0.00201 0.00327 0.00125 -1.12224 D251 2.99699 0.00000 -0.00115 0.00381 0.00265 2.99963 D252 0.91352 -0.00001 -0.00131 0.00341 0.00209 0.91561 D253 1.30072 -0.00019 -0.00813 -0.01165 -0.01977 1.28094 D254 -0.87659 -0.00019 -0.00817 -0.01205 -0.02023 -0.89682 D255 -2.90436 -0.00016 -0.00788 -0.01227 -0.02015 -2.92451 D256 1.61587 0.00003 -0.02323 0.00932 -0.01393 1.60194 D257 -0.53885 -0.00009 -0.02335 0.01030 -0.01306 -0.55190 D258 -2.61561 -0.00007 -0.02219 0.00879 -0.01336 -2.62897 D259 -2.94182 -0.00008 0.01322 -0.00443 0.00879 -2.93303 D260 -0.84615 -0.00006 0.01335 -0.00428 0.00907 -0.83708 D261 1.26449 -0.00011 0.01321 -0.00455 0.00866 1.27315 D262 1.12016 0.00004 0.00144 0.00302 0.00444 1.12461 D263 -3.01003 0.00001 0.00116 0.00189 0.00307 -3.00696 D264 -0.92938 -0.00001 0.00128 0.00219 0.00347 -0.92591 Item Value Threshold Converged? Maximum Force 0.002880 0.002500 NO RMS Force 0.000282 0.001667 YES Maximum Displacement 0.119981 0.010000 NO RMS Displacement 0.019393 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099774 0.647325 1.582273 2 6 0 -0.677506 -0.690015 1.455718 3 8 0 0.830811 0.733124 0.346185 4 6 0 -0.812381 1.868257 1.779891 5 8 0 -1.930698 -0.744834 2.162753 6 6 0 0.054768 -1.892725 2.056663 7 6 0 1.805914 1.722769 0.219834 8 6 0 -2.064053 1.592122 2.612431 9 8 0 -0.055076 2.903475 2.415370 10 6 0 -2.788181 0.363025 2.080947 11 8 0 1.408063 -1.968204 1.628077 12 8 0 2.804488 1.142288 -0.619040 13 6 0 1.265328 3.045341 -0.397142 14 8 0 -2.885311 2.758088 2.629719 15 8 0 -3.194140 0.687967 0.757669 16 6 0 1.841548 -3.222353 1.189122 17 6 0 3.994921 1.930510 -0.795860 18 6 0 2.362017 3.737195 -1.207088 19 8 0 0.127104 2.781928 -1.212319 20 6 0 -4.024450 -0.266634 0.077365 21 8 0 1.524152 -3.466641 -0.172288 22 6 0 3.361603 -3.303205 1.395357 23 6 0 3.734541 3.437589 -0.617662 24 6 0 5.139714 1.382694 0.051735 25 8 0 2.085161 5.128398 -1.241229 26 6 0 -3.728391 -0.106692 -1.427642 27 6 0 -5.509710 -0.006287 0.376990 28 6 0 2.127352 -2.555084 -1.112514 29 6 0 4.033028 -2.303707 0.457547 30 8 0 3.677194 -3.058322 2.749713 31 8 0 4.686744 4.209735 -1.356946 32 8 0 5.627448 0.200575 -0.570614 33 8 0 -4.624497 -0.922808 -2.204411 34 6 0 -2.313329 -0.506713 -1.823029 35 6 0 -6.399604 -0.869238 -0.534004 36 8 0 -5.825532 -0.189105 1.754423 37 6 0 3.669018 -2.635746 -0.991100 38 6 0 1.669708 -2.961268 -2.499348 39 8 0 5.460489 -2.275997 0.696415 40 6 0 -5.991003 -0.685801 -2.000512 41 8 0 -2.037290 -1.803472 -1.322340 42 8 0 -7.781322 -0.630361 -0.351889 43 8 0 4.356143 -1.851296 -1.941863 44 8 0 0.312210 -2.544324 -2.697416 45 8 0 -6.387105 0.633550 -2.350254 46 1 0 0.806942 0.608535 2.423931 47 1 0 -0.860042 -0.866421 0.394730 48 1 0 -1.136407 2.189398 0.782637 49 1 0 -0.498546 -2.795310 1.775146 50 1 0 0.036515 -1.801700 3.151178 51 1 0 2.235186 1.957822 1.208374 52 1 0 -1.782676 1.401095 3.652785 53 1 0 -0.706841 3.600034 2.611958 54 1 0 -3.658969 0.103390 2.686032 55 1 0 0.990904 3.700535 0.438290 56 1 0 -3.351103 2.757178 1.774727 57 1 0 1.341274 -4.026412 1.741336 58 1 0 4.282912 1.797104 -1.845317 59 1 0 2.342378 3.314376 -2.224680 60 1 0 -0.121279 3.637770 -1.599071 61 1 0 -3.741611 -1.279693 0.384266 62 1 0 3.669373 -4.322066 1.103347 63 1 0 3.754356 3.737843 0.440704 64 1 0 4.788389 1.191381 1.074887 65 1 0 5.949429 2.128550 0.106479 66 1 0 2.863476 5.538501 -1.656222 67 1 0 -3.874330 0.949132 -1.696384 68 1 0 -5.715813 1.051470 0.176243 69 1 0 1.802495 -1.526803 -0.909836 70 1 0 3.676437 -1.299761 0.703638 71 1 0 4.642365 -2.946692 2.777033 72 1 0 5.443017 4.404753 -0.785145 73 1 0 5.794107 -0.508383 0.084175 74 1 0 -2.259066 -0.479816 -2.922322 75 1 0 -1.611677 0.244736 -1.434715 76 1 0 -6.239123 -1.926374 -0.282994 77 1 0 -5.953458 -1.139157 1.909739 78 1 0 3.958813 -3.680586 -1.193182 79 1 0 1.758216 -4.052312 -2.598704 80 1 0 2.325854 -2.477819 -3.232620 81 1 0 5.885015 -2.843357 0.030764 82 1 0 -6.505455 -1.420319 -2.631546 83 1 0 -1.162333 -2.080793 -1.662430 84 1 0 -7.959897 0.233965 -0.759990 85 1 0 4.533621 -0.961240 -1.569797 86 1 0 -0.023675 -2.970628 -3.499493 87 1 0 -6.254816 0.739812 -3.305506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0994002 0.0473082 0.0408550 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6938.4476250557 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33865245 A.U. after 11 cycles Convg = 0.2617D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005837137 RMS 0.000603644 Step number 126 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.91D+00 RLast= 1.40D-01 DXMaxT set to 6.10D-01 Eigenvalues --- 0.00174 0.00185 0.00213 0.00260 0.00304 Eigenvalues --- 0.00323 0.00364 0.00417 0.00463 0.00500 Eigenvalues --- 0.00545 0.00582 0.00653 0.00676 0.00720 Eigenvalues --- 0.00748 0.00832 0.00872 0.01020 0.01041 Eigenvalues --- 0.01056 0.01101 0.01227 0.01280 0.01291 Eigenvalues --- 0.01365 0.01412 0.01467 0.01594 0.01718 Eigenvalues --- 0.02232 0.02458 0.02581 0.02708 0.02884 Eigenvalues --- 0.02975 0.03022 0.03084 0.03249 0.03436 Eigenvalues --- 0.03588 0.03894 0.04185 0.04323 0.04376 Eigenvalues --- 0.04487 0.04537 0.04568 0.04596 0.04646 Eigenvalues --- 0.04667 0.04773 0.04817 0.04885 0.04930 Eigenvalues --- 0.04942 0.04984 0.05069 0.05128 0.05217 Eigenvalues --- 0.05263 0.05321 0.05350 0.05414 0.05574 Eigenvalues --- 0.05643 0.05693 0.05766 0.05861 0.05919 Eigenvalues --- 0.05942 0.06017 0.06069 0.06134 0.06246 Eigenvalues --- 0.06311 0.06336 0.06483 0.06524 0.06609 Eigenvalues --- 0.06727 0.06791 0.06800 0.06859 0.06952 Eigenvalues --- 0.07085 0.07144 0.07195 0.07264 0.07322 Eigenvalues --- 0.07459 0.07586 0.07659 0.07866 0.08090 Eigenvalues --- 0.08335 0.08596 0.08905 0.09053 0.09252 Eigenvalues --- 0.09870 0.10243 0.10502 0.10779 0.10962 Eigenvalues --- 0.11204 0.11218 0.11256 0.11477 0.11611 Eigenvalues --- 0.11983 0.12517 0.12854 0.13648 0.13759 Eigenvalues --- 0.13828 0.13863 0.14378 0.14917 0.15347 Eigenvalues --- 0.15848 0.15952 0.16005 0.16033 0.16051 Eigenvalues --- 0.16133 0.16150 0.16182 0.16192 0.16383 Eigenvalues --- 0.16473 0.16754 0.16938 0.17154 0.17206 Eigenvalues --- 0.17428 0.17802 0.18032 0.18313 0.18775 Eigenvalues --- 0.19038 0.19044 0.19340 0.19669 0.19972 Eigenvalues --- 0.20079 0.20103 0.20580 0.20658 0.21355 Eigenvalues --- 0.21548 0.22029 0.22260 0.22840 0.23004 Eigenvalues --- 0.24157 0.24578 0.24968 0.25630 0.26143 Eigenvalues --- 0.26185 0.26602 0.26845 0.26867 0.27010 Eigenvalues --- 0.27178 0.27467 0.27605 0.27689 0.27868 Eigenvalues --- 0.28111 0.28280 0.28468 0.28861 0.29327 Eigenvalues --- 0.30446 0.30959 0.31565 0.33810 0.33985 Eigenvalues --- 0.34193 0.34211 0.34234 0.34262 0.34272 Eigenvalues --- 0.34293 0.34308 0.34325 0.34363 0.34384 Eigenvalues --- 0.34425 0.34430 0.34452 0.34471 0.34492 Eigenvalues --- 0.34516 0.34547 0.34580 0.34606 0.34629 Eigenvalues --- 0.34663 0.34767 0.34783 0.34801 0.34873 Eigenvalues --- 0.35008 0.35400 0.36714 0.37010 0.37579 Eigenvalues --- 0.37814 0.38028 0.38564 0.38623 0.38927 Eigenvalues --- 0.39012 0.39081 0.39953 0.40235 0.40778 Eigenvalues --- 0.41011 0.41128 0.41282 0.41422 0.41819 Eigenvalues --- 0.41983 0.42169 0.42374 0.42664 0.43187 Eigenvalues --- 0.43627 0.44574 0.45704 0.46278 0.49896 Eigenvalues --- 0.50983 0.51073 0.51173 0.51228 0.51273 Eigenvalues --- 0.51338 0.51395 0.51424 0.51478 0.51524 Eigenvalues --- 0.51655 0.51874 0.52358 0.59551 0.63244 Eigenvalues --- 0.69777 0.86756 1.81111 4.90718 11.68146 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.095 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.48162 -1.02274 0.54420 0.04442 -0.12984 DIIS coeff's: 0.25323 -0.26502 0.22572 -0.10381 -0.26792 DIIS coeff's: 0.74568 -0.41060 0.00072 -0.09567 Cosine: 0.178 > 0.000 Length: 0.985 GDIIS step was calculated using 14 of the last 58 vectors. Iteration 1 RMS(Cart)= 0.00665912 RMS(Int)= 0.00003270 Iteration 2 RMS(Cart)= 0.00013648 RMS(Int)= 0.00001994 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93283 0.00036 -0.00026 0.00026 0.00003 2.93286 R2 2.71864 -0.00076 -0.00030 -0.00017 -0.00047 2.71817 R3 2.90413 0.00040 0.00043 0.00041 0.00084 2.90497 R4 2.07868 0.00005 0.00003 0.00001 0.00004 2.07872 R5 2.72107 -0.00048 -0.00032 0.00005 -0.00025 2.72082 R6 2.89311 -0.00053 0.00008 -0.00014 -0.00005 2.89306 R7 2.06156 -0.00006 -0.00024 0.00009 -0.00015 2.06141 R8 2.63628 -0.00022 -0.00086 -0.00018 -0.00103 2.63524 R9 2.88829 -0.00000 0.00005 0.00008 0.00011 2.88839 R10 2.70503 0.00045 0.00061 0.00006 0.00066 2.70569 R11 2.07237 -0.00003 0.00012 -0.00021 -0.00009 2.07228 R12 2.65190 -0.00024 0.00022 -0.00002 0.00021 2.65211 R13 2.68633 -0.00036 0.00071 0.00022 0.00094 2.68727 R14 2.07015 0.00003 -0.00015 0.00009 -0.00006 2.07009 R15 2.07576 -0.00001 0.00004 0.00001 0.00005 2.07582 R16 2.69762 -0.00006 0.00052 0.00036 0.00089 2.69851 R17 2.94099 0.00012 0.00015 0.00004 0.00021 2.94120 R18 2.08448 -0.00010 -0.00012 -0.00000 -0.00012 2.08435 R19 2.87680 -0.00023 0.00020 0.00037 0.00055 2.87735 R20 2.69526 -0.00028 -0.00025 -0.00027 -0.00053 2.69473 R21 2.06837 0.00003 0.00007 -0.00004 0.00003 2.06839 R22 1.84056 -0.00021 -0.00008 -0.00033 -0.00042 1.84014 R23 2.68677 0.00024 -0.00021 0.00001 -0.00020 2.68658 R24 2.06301 0.00001 0.00003 0.00001 0.00004 2.06306 R25 2.64121 0.00017 0.00080 -0.00002 0.00077 2.64199 R26 2.71864 -0.00028 -0.00028 0.00016 -0.00014 2.71850 R27 2.88912 0.00014 0.00015 0.00002 0.00019 2.88931 R28 2.69208 -0.00000 0.00003 0.00002 0.00006 2.69214 R29 2.07228 -0.00013 -0.00033 -0.00003 -0.00036 2.07192 R30 1.83991 0.00001 -0.00000 -0.00007 -0.00008 1.83984 R31 2.71456 -0.00003 0.00013 0.00017 0.00030 2.71486 R32 2.68172 -0.00020 0.00080 -0.00019 0.00062 2.68233 R33 2.90283 0.00001 -0.00040 -0.00035 -0.00075 2.90207 R34 2.07158 -0.00002 -0.00008 -0.00018 -0.00026 2.07132 R35 2.90971 0.00016 -0.00003 0.00018 0.00012 2.90983 R36 2.88397 0.00071 -0.00043 0.00051 0.00008 2.88404 R37 2.07190 0.00006 0.00016 -0.00002 0.00013 2.07203 R38 2.87897 0.00011 0.00009 -0.00004 0.00005 2.87902 R39 2.68132 0.00006 0.00024 0.00002 0.00026 2.68158 R40 2.08270 -0.00004 -0.00008 -0.00006 -0.00015 2.08255 R41 1.83580 -0.00003 -0.00011 0.00003 -0.00008 1.83571 R42 2.91427 0.00026 0.00012 -0.00006 0.00006 2.91434 R43 2.90524 0.00023 0.00062 0.00047 0.00109 2.90633 R44 2.07050 -0.00000 -0.00005 -0.00006 -0.00011 2.07039 R45 2.72462 -0.00104 -0.00023 -0.00012 -0.00036 2.72427 R46 2.88411 0.00098 -0.00015 -0.00016 -0.00030 2.88381 R47 2.66836 0.00001 0.00002 -0.00003 -0.00001 2.66835 R48 2.08562 0.00004 0.00009 0.00005 0.00014 2.08576 R49 2.70531 -0.00019 -0.00008 -0.00079 -0.00087 2.70444 R50 2.07929 0.00004 -0.00002 0.00014 0.00012 2.07941 R51 2.68754 0.00014 0.00001 0.00055 0.00057 2.68810 R52 2.07601 -0.00004 0.00003 -0.00024 -0.00021 2.07580 R53 2.08294 -0.00015 -0.00013 0.00008 -0.00004 2.08289 R54 1.83817 0.00003 0.00004 -0.00005 -0.00001 1.83816 R55 2.72043 0.00022 0.00018 0.00039 0.00058 2.72101 R56 2.87757 0.00041 0.00039 0.00004 0.00043 2.87799 R57 2.07723 0.00001 0.00005 -0.00008 -0.00003 2.07719 R58 2.90705 0.00002 0.00017 -0.00012 0.00006 2.90711 R59 2.69277 -0.00031 -0.00060 -0.00023 -0.00083 2.69194 R60 2.07149 0.00001 -0.00001 -0.00000 -0.00002 2.07148 R61 2.92632 -0.00023 -0.00009 0.00040 0.00030 2.92662 R62 2.86450 -0.00005 0.00008 -0.00001 0.00007 2.86457 R63 2.07352 -0.00010 -0.00007 0.00005 -0.00001 2.07350 R64 2.89155 0.00050 0.00016 0.00006 0.00021 2.89176 R65 2.73552 -0.00031 0.00002 -0.00015 -0.00013 2.73539 R66 2.06631 0.00008 0.00031 -0.00024 0.00007 2.06638 R67 1.83679 0.00009 0.00003 0.00008 0.00011 1.83690 R68 1.82917 0.00002 -0.00010 0.00023 0.00013 1.82930 R69 1.85072 -0.00018 -0.00009 0.00018 0.00009 1.85082 R70 2.64905 -0.00020 -0.00030 -0.00017 -0.00047 2.64857 R71 2.67813 -0.00009 -0.00039 -0.00044 -0.00083 2.67730 R72 2.08051 0.00001 0.00005 0.00010 0.00014 2.08066 R73 2.07679 0.00004 0.00012 0.00002 0.00014 2.07693 R74 2.89766 -0.00000 -0.00021 -0.00005 -0.00026 2.89740 R75 2.67206 -0.00028 -0.00030 0.00006 -0.00024 2.67182 R76 2.07551 0.00004 -0.00001 0.00011 0.00010 2.07561 R77 1.83516 -0.00002 0.00006 -0.00007 -0.00002 1.83515 R78 2.66676 0.00001 -0.00005 -0.00001 -0.00006 2.66671 R79 2.08428 -0.00002 0.00000 -0.00014 -0.00014 2.08414 R80 2.70955 0.00004 -0.00045 -0.00011 -0.00056 2.70899 R81 2.07705 0.00005 0.00006 0.00005 0.00011 2.07716 R82 2.07176 -0.00002 0.00002 -0.00008 -0.00005 2.07171 R83 1.83723 -0.00003 -0.00007 -0.00001 -0.00008 1.83714 R84 2.68574 0.00024 0.00031 0.00039 0.00070 2.68644 R85 2.07214 -0.00002 -0.00002 -0.00009 -0.00011 2.07203 R86 1.84973 0.00015 0.00014 0.00016 0.00030 1.85003 R87 1.83750 0.00014 0.00009 0.00015 0.00024 1.83774 R88 1.85360 -0.00008 -0.00016 0.00043 0.00027 1.85387 R89 1.83009 0.00001 -0.00009 0.00005 -0.00004 1.83005 R90 1.83342 0.00003 0.00003 0.00002 0.00005 1.83347 A1 1.80886 -0.00007 -0.00107 0.00045 -0.00065 1.80821 A2 1.97992 -0.00016 -0.00062 -0.00017 -0.00072 1.97920 A3 1.93262 0.00003 0.00101 -0.00035 0.00065 1.93327 A4 1.94412 0.00128 -0.00048 0.00095 0.00045 1.94457 A5 1.91012 -0.00120 0.00098 -0.00028 0.00072 1.91084 A6 1.88726 0.00006 0.00021 -0.00056 -0.00038 1.88688 A7 2.01379 -0.00020 -0.00043 0.00008 -0.00028 2.01351 A8 1.98819 -0.00140 0.00206 -0.00046 0.00156 1.98975 A9 1.87805 0.00131 -0.00058 -0.00008 -0.00067 1.87738 A10 1.76566 0.00190 0.00135 0.00052 0.00182 1.76748 A11 1.90262 -0.00077 -0.00056 0.00058 0.00001 1.90262 A12 1.91214 -0.00096 -0.00195 -0.00062 -0.00254 1.90960 A13 2.06610 -0.00201 0.00087 0.00091 0.00178 2.06789 A14 1.99608 0.00011 -0.00041 -0.00008 -0.00048 1.99560 A15 1.89402 -0.00003 0.00010 -0.00074 -0.00065 1.89337 A16 1.86616 -0.00012 -0.00024 0.00015 -0.00009 1.86607 A17 1.89874 -0.00002 0.00086 0.00026 0.00111 1.89985 A18 1.88207 0.00008 0.00005 0.00046 0.00052 1.88260 A19 1.92649 -0.00003 -0.00040 -0.00004 -0.00045 1.92605 A20 2.06362 0.00011 -0.00104 -0.00008 -0.00103 2.06259 A21 1.95920 -0.00584 -0.00272 -0.00219 -0.00492 1.95428 A22 1.88053 0.00140 0.00062 -0.00011 0.00050 1.88103 A23 1.89449 0.00167 0.00091 0.00097 0.00188 1.89637 A24 1.93865 0.00039 0.00039 0.00073 0.00111 1.93976 A25 1.89719 0.00310 0.00082 0.00039 0.00121 1.89841 A26 1.89225 -0.00058 0.00010 0.00028 0.00038 1.89262 A27 1.82730 -0.00008 -0.00067 -0.00033 -0.00097 1.82633 A28 1.97792 0.00007 0.00016 0.00020 0.00041 1.97833 A29 1.91985 -0.00019 0.00083 0.00028 0.00110 1.92096 A30 1.93433 0.00076 0.00036 0.00032 0.00060 1.93493 A31 1.91884 -0.00104 -0.00044 -0.00028 -0.00071 1.91813 A32 1.88532 0.00040 -0.00025 -0.00019 -0.00045 1.88487 A33 1.92329 -0.00018 -0.00028 0.00010 -0.00016 1.92313 A34 1.90759 0.00011 0.00067 0.00072 0.00139 1.90898 A35 1.91638 0.00005 -0.00033 -0.00032 -0.00065 1.91573 A36 1.97182 0.00006 -0.00032 -0.00022 -0.00054 1.97128 A37 1.88937 -0.00008 -0.00016 -0.00017 -0.00034 1.88904 A38 1.85374 0.00004 0.00042 -0.00015 0.00027 1.85401 A39 1.82636 0.00054 0.00240 -0.00012 0.00228 1.82863 A40 1.90327 0.00008 -0.00028 0.00007 -0.00019 1.90307 A41 1.99232 0.00021 0.00045 0.00000 0.00044 1.99276 A42 1.84141 -0.00025 0.00006 -0.00009 -0.00003 1.84138 A43 1.85067 -0.00055 -0.00045 -0.00026 -0.00069 1.84997 A44 1.95835 0.00019 -0.00027 0.00024 -0.00005 1.95830 A45 1.92033 0.00035 0.00048 0.00006 0.00054 1.92088 A46 2.02371 -0.00254 -0.00479 0.00071 -0.00408 2.01963 A47 2.01336 -0.00068 0.00086 0.00036 0.00101 2.01438 A48 1.92349 -0.00013 0.00088 0.00077 0.00157 1.92506 A49 1.92542 -0.00014 -0.00003 -0.00004 -0.00005 1.92537 A50 1.86779 0.00020 -0.00041 0.00007 -0.00031 1.86749 A51 1.93228 0.00020 0.00074 -0.00027 0.00049 1.93277 A52 1.88887 -0.00012 -0.00143 -0.00049 -0.00190 1.88697 A53 1.92460 -0.00002 0.00019 -0.00004 0.00014 1.92474 A54 1.83803 0.00007 0.00074 -0.00033 0.00041 1.83844 A55 2.04198 0.00125 0.00066 0.00066 0.00132 2.04330 A56 1.96751 -0.00002 -0.00122 -0.00048 -0.00169 1.96582 A57 1.88806 0.00007 0.00204 0.00056 0.00260 1.89067 A58 1.93736 -0.00031 -0.00025 -0.00029 -0.00054 1.93682 A59 1.91884 -0.00002 -0.00038 0.00008 -0.00031 1.91853 A60 1.82857 -0.00060 -0.00002 0.00016 0.00014 1.82870 A61 1.92341 0.00090 -0.00028 -0.00005 -0.00032 1.92309 A62 1.96288 0.00027 0.00033 0.00081 0.00101 1.96388 A63 1.93454 0.00052 -0.00176 0.00008 -0.00161 1.93293 A64 1.84246 -0.00032 0.00063 0.00030 0.00096 1.84341 A65 1.99755 -0.00131 0.00036 -0.00032 0.00010 1.99764 A66 1.84865 0.00025 0.00011 -0.00093 -0.00080 1.84784 A67 1.86596 0.00068 0.00049 0.00001 0.00047 1.86643 A68 1.93081 -0.00047 -0.00028 0.00007 -0.00028 1.93053 A69 1.89281 0.00018 -0.00017 -0.00064 -0.00076 1.89205 A70 1.87837 0.00011 0.00026 0.00063 0.00087 1.87925 A71 1.95834 -0.00003 -0.00052 -0.00017 -0.00068 1.95766 A72 1.87321 0.00029 0.00068 -0.00004 0.00066 1.87387 A73 1.92886 -0.00008 0.00007 0.00020 0.00026 1.92913 A74 1.84335 0.00003 0.00019 0.00011 0.00030 1.84365 A75 1.85698 -0.00043 0.00047 -0.00047 -0.00000 1.85698 A76 1.93219 0.00038 -0.00031 -0.00038 -0.00069 1.93150 A77 1.90983 -0.00005 -0.00004 0.00010 0.00006 1.90989 A78 1.93703 0.00001 0.00023 -0.00004 0.00019 1.93722 A79 1.89620 0.00020 -0.00035 0.00071 0.00036 1.89656 A80 1.92984 -0.00012 0.00002 0.00008 0.00010 1.92994 A81 2.00777 0.00072 -0.00003 -0.00045 -0.00052 2.00725 A82 1.89480 -0.00042 0.00057 0.00034 0.00089 1.89569 A83 1.91858 0.00014 0.00012 0.00022 0.00035 1.91892 A84 1.86399 0.00017 0.00002 -0.00004 -0.00003 1.86397 A85 1.95786 0.00029 -0.00045 -0.00015 -0.00060 1.95726 A86 1.89580 -0.00012 -0.00005 -0.00009 -0.00013 1.89567 A87 1.93002 -0.00007 -0.00017 -0.00026 -0.00044 1.92959 A88 1.87555 0.00041 0.00026 -0.00010 0.00006 1.87561 A89 1.93443 -0.00000 -0.00020 0.00114 0.00100 1.93543 A90 1.95559 -0.00016 -0.00015 0.00019 0.00004 1.95562 A91 1.86854 0.00001 0.00041 -0.00160 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0.85994 D196 -0.90439 -0.00005 0.00025 -0.00085 -0.00059 -0.90498 D197 -3.09268 0.00002 -0.00005 -0.00082 -0.00087 -3.09354 D198 1.13962 0.00003 0.00052 -0.00123 -0.00070 1.13891 D199 -3.10230 -0.00010 0.00024 -0.00151 -0.00127 -3.10358 D200 0.99259 -0.00003 -0.00007 -0.00148 -0.00155 0.99104 D201 -1.05830 -0.00002 0.00051 -0.00189 -0.00139 -1.05969 D202 1.16276 -0.00008 0.00019 -0.00178 -0.00159 1.16118 D203 -1.02553 -0.00001 -0.00011 -0.00175 -0.00186 -1.02739 D204 -3.07642 0.00000 0.00046 -0.00216 -0.00170 -3.07812 D205 -1.42814 -0.00004 0.00756 -0.00856 -0.00100 -1.42914 D206 0.75063 -0.00008 0.00745 -0.00812 -0.00067 0.74996 D207 2.80975 -0.00003 0.00797 -0.00783 0.00014 2.80989 D208 -1.00767 0.00011 -0.00018 -0.00288 -0.00305 -1.01072 D209 3.06364 -0.00016 0.00121 -0.00239 -0.00117 3.06247 D210 1.02428 -0.00002 0.00031 -0.00310 -0.00279 1.02149 D211 -3.07575 0.00023 -0.00006 -0.00317 -0.00322 -3.07897 D212 0.99555 -0.00004 0.00133 -0.00267 -0.00134 0.99421 D213 -1.04380 0.00010 0.00043 -0.00338 -0.00296 -1.04676 D214 1.10272 0.00010 -0.00055 -0.00327 -0.00380 1.09892 D215 -1.10916 -0.00017 0.00084 -0.00277 -0.00192 -1.11108 D216 3.13467 -0.00003 -0.00006 -0.00348 -0.00354 3.13113 D217 1.32035 -0.00022 0.00366 -0.00402 -0.00035 1.32000 D218 -0.79371 -0.00009 0.00371 -0.00374 -0.00002 -0.79373 D219 -2.86441 -0.00011 0.00397 -0.00394 0.00004 -2.86437 D220 -2.87477 -0.00018 0.00331 -0.00416 -0.00086 -2.87563 D221 1.29436 -0.00005 0.00336 -0.00388 -0.00053 1.29383 D222 -0.77634 -0.00007 0.00362 -0.00408 -0.00047 -0.77681 D223 -0.77109 -0.00004 0.00249 -0.00364 -0.00115 -0.77224 D224 -2.88514 0.00009 0.00254 -0.00336 -0.00083 -2.88597 D225 1.32734 0.00007 0.00280 -0.00356 -0.00076 1.32658 D226 1.03863 0.00021 -0.00125 0.00144 0.00019 1.03882 D227 -3.03166 -0.00000 -0.00144 0.00097 -0.00047 -3.03213 D228 -0.97948 0.00005 -0.00168 0.00184 0.00016 -0.97932 D229 -3.08977 0.00036 -0.00174 0.00175 0.00000 -3.08977 D230 -0.87687 0.00015 -0.00194 0.00128 -0.00065 -0.87753 D231 1.17530 0.00021 -0.00218 0.00215 -0.00002 1.17529 D232 -1.03986 0.00019 -0.00095 0.00186 0.00091 -1.03896 D233 1.17303 -0.00002 -0.00115 0.00139 0.00025 1.17328 D234 -3.05797 0.00003 -0.00139 0.00226 0.00089 -3.05709 D235 1.71108 -0.00013 0.00181 -0.00221 -0.00040 1.71068 D236 -0.43787 -0.00002 0.00131 -0.00280 -0.00148 -0.43935 D237 -2.52893 0.00002 0.00158 -0.00246 -0.00089 -2.52982 D238 -1.00680 0.00007 -0.00098 -0.00057 -0.00155 -1.00835 D239 1.08125 -0.00002 -0.00177 -0.00049 -0.00226 1.07899 D240 -3.09735 0.00001 -0.00138 -0.00062 -0.00200 -3.09935 D241 3.04151 0.00018 -0.00435 0.00321 -0.00114 3.04037 D242 0.97353 0.00000 -0.00423 0.00363 -0.00060 0.97293 D243 -1.13575 0.00022 -0.00423 0.00320 -0.00103 -1.13677 D244 0.93820 0.00000 0.00076 0.00100 0.00176 0.93996 D245 -1.22312 0.00003 0.00157 0.00040 0.00197 -1.22114 D246 2.97604 0.00005 0.00127 0.00127 0.00254 2.97858 D247 -3.13784 0.00004 0.00179 0.00097 0.00277 -3.13507 D248 0.98403 0.00007 0.00260 0.00037 0.00298 0.98701 D249 -1.10000 0.00009 0.00230 0.00124 0.00354 -1.09646 D250 -1.12224 -0.00002 0.00101 0.00134 0.00235 -1.11989 D251 2.99963 0.00001 0.00182 0.00074 0.00256 3.00219 D252 0.91561 0.00003 0.00151 0.00161 0.00312 0.91873 D253 1.28094 -0.00009 -0.00722 -0.00433 -0.01155 1.26940 D254 -0.89682 -0.00008 -0.00771 -0.00408 -0.01179 -0.90861 D255 -2.92451 -0.00009 -0.00763 -0.00416 -0.01179 -2.93630 D256 1.60194 -0.00022 -0.00213 -0.00233 -0.00450 1.59744 D257 -0.55190 -0.00022 -0.00150 -0.00079 -0.00229 -0.55420 D258 -2.62897 -0.00018 -0.00134 -0.00170 -0.00302 -2.63199 D259 -2.93303 -0.00009 -0.00675 -0.00532 -0.01207 -2.94510 D260 -0.83708 -0.00019 -0.00684 -0.00565 -0.01250 -0.84957 D261 1.27315 -0.00009 -0.00689 -0.00538 -0.01227 1.26089 D262 1.12461 -0.00003 -0.00273 0.00316 0.00042 1.12503 D263 -3.00696 0.00003 -0.00335 0.00312 -0.00023 -3.00719 D264 -0.92591 -0.00001 -0.00312 0.00265 -0.00048 -0.92639 Item Value Threshold Converged? Maximum Force 0.005837 0.002500 NO RMS Force 0.000604 0.001667 YES Maximum Displacement 0.041669 0.010000 NO RMS Displacement 0.006685 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095769 0.649696 1.586786 2 6 0 -0.681826 -0.687446 1.459848 3 8 0 0.829308 0.732964 0.352300 4 6 0 -0.817471 1.871001 1.780516 5 8 0 -1.934257 -0.742241 2.167967 6 6 0 0.051021 -1.892937 2.054419 7 6 0 1.802697 1.723098 0.222641 8 6 0 -2.069482 1.595678 2.612916 9 8 0 -0.060061 2.908304 2.413250 10 6 0 -2.792554 0.364893 2.083073 11 8 0 1.404737 -1.958060 1.623825 12 8 0 2.803089 1.138657 -0.612105 13 6 0 1.261486 3.042263 -0.401323 14 8 0 -2.892499 2.760082 2.628880 15 8 0 -3.197031 0.687873 0.758973 16 6 0 1.845158 -3.213712 1.194884 17 6 0 3.991004 1.928532 -0.797668 18 6 0 2.357472 3.734001 -1.212507 19 8 0 0.124095 2.773825 -1.216078 20 6 0 -4.023015 -0.268752 0.075916 21 8 0 1.531264 -3.467122 -0.166010 22 6 0 3.364586 -3.290034 1.404466 23 6 0 3.730242 3.435996 -0.622769 24 6 0 5.139799 1.383896 0.046628 25 8 0 2.079696 5.125177 -1.246027 26 6 0 -3.725602 -0.105172 -1.428467 27 6 0 -5.509920 -0.013346 0.374601 28 6 0 2.133901 -2.559099 -1.109719 29 6 0 4.037067 -2.297950 0.459823 30 8 0 3.677778 -3.033022 2.757126 31 8 0 4.680459 4.207691 -1.364186 32 8 0 5.628859 0.203017 -0.577714 33 8 0 -4.619601 -0.921649 -2.207844 34 6 0 -2.309518 -0.502490 -1.823787 35 6 0 -6.396114 -0.876749 -0.539616 36 8 0 -5.827226 -0.199587 1.750779 37 6 0 3.675638 -2.639949 -0.987272 38 6 0 1.675158 -2.969845 -2.494886 39 8 0 5.463828 -2.268681 0.702247 40 6 0 -5.986510 -0.687580 -2.004971 41 8 0 -2.032077 -1.798597 -1.323432 42 8 0 -7.778987 -0.644314 -0.358927 43 8 0 4.364798 -1.861010 -1.941045 44 8 0 0.317764 -2.553771 -2.693366 45 8 0 -6.384614 0.632836 -2.349893 46 1 0 0.800550 0.612471 2.430539 47 1 0 -0.865546 -0.862003 0.398843 48 1 0 -1.140571 2.189427 0.782145 49 1 0 -0.499360 -2.794856 1.765247 50 1 0 0.032044 -1.810500 3.149631 51 1 0 2.231324 1.963926 1.209997 52 1 0 -1.787795 1.405940 3.653436 53 1 0 -0.711103 3.604130 2.613700 54 1 0 -3.663653 0.105874 2.688013 55 1 0 0.985979 3.700983 0.430726 56 1 0 -3.354859 2.760346 1.772071 57 1 0 1.345914 -4.015573 1.750944 58 1 0 4.274472 1.793109 -1.848172 59 1 0 2.337833 3.311326 -2.230076 60 1 0 -0.134997 3.630258 -1.594293 61 1 0 -3.737194 -1.281225 0.381776 62 1 0 3.674639 -4.310996 1.122087 63 1 0 3.749989 3.738635 0.434986 64 1 0 4.790995 1.191295 1.070284 65 1 0 5.948678 2.130746 0.099709 66 1 0 2.858198 5.536349 -1.659598 67 1 0 -3.873377 0.950765 -1.695684 68 1 0 -5.717698 1.044475 0.175977 69 1 0 1.810388 -1.529792 -0.910159 70 1 0 3.678889 -1.292416 0.697132 71 1 0 4.642588 -2.917729 2.784061 72 1 0 5.446040 4.387866 -0.799835 73 1 0 5.792350 -0.507212 0.076571 74 1 0 -2.255435 -0.474917 -2.923149 75 1 0 -1.609011 0.249962 -1.435142 76 1 0 -6.231872 -1.933948 -0.291088 77 1 0 -5.953552 -1.150172 1.904070 78 1 0 3.965250 -3.686094 -1.182334 79 1 0 1.763456 -4.061318 -2.590294 80 1 0 2.330951 -2.489078 -3.230194 81 1 0 5.890464 -2.841593 0.042794 82 1 0 -6.499626 -1.420161 -2.639231 83 1 0 -1.157185 -2.077755 -1.662641 84 1 0 -7.958242 0.225370 -0.755486 85 1 0 4.538915 -0.968062 -1.573972 86 1 0 -0.015776 -2.973786 -3.499705 87 1 0 -6.251548 0.742992 -3.304620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0994477 0.0472988 0.0408712 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6938.6496967864 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33867367 A.U. after 10 cycles Convg = 0.1579D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005909536 RMS 0.000631043 Step number 127 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 8.21D-02 DXMaxT set to 6.10D-01 Eigenvalues --- 0.00170 0.00179 0.00217 0.00238 0.00303 Eigenvalues --- 0.00318 0.00367 0.00421 0.00437 0.00485 Eigenvalues --- 0.00548 0.00575 0.00653 0.00687 0.00718 Eigenvalues --- 0.00761 0.00767 0.00874 0.01008 0.01036 Eigenvalues --- 0.01054 0.01096 0.01227 0.01256 0.01284 Eigenvalues --- 0.01335 0.01415 0.01431 0.01480 0.01710 Eigenvalues --- 0.02228 0.02437 0.02581 0.02663 0.02919 Eigenvalues --- 0.02977 0.03015 0.03096 0.03252 0.03447 Eigenvalues --- 0.03492 0.03885 0.04186 0.04315 0.04371 Eigenvalues --- 0.04491 0.04536 0.04593 0.04603 0.04658 Eigenvalues --- 0.04665 0.04738 0.04819 0.04888 0.04932 Eigenvalues --- 0.04945 0.04989 0.05057 0.05118 0.05211 Eigenvalues --- 0.05266 0.05306 0.05342 0.05412 0.05553 Eigenvalues --- 0.05614 0.05694 0.05778 0.05854 0.05914 Eigenvalues --- 0.05940 0.06019 0.06071 0.06123 0.06239 Eigenvalues --- 0.06316 0.06348 0.06482 0.06521 0.06604 Eigenvalues --- 0.06731 0.06780 0.06804 0.06872 0.06958 Eigenvalues --- 0.07083 0.07150 0.07178 0.07263 0.07343 Eigenvalues --- 0.07414 0.07592 0.07653 0.07876 0.08090 Eigenvalues --- 0.08359 0.08589 0.08939 0.09054 0.09259 Eigenvalues --- 0.09791 0.10232 0.10464 0.10787 0.10875 Eigenvalues --- 0.11143 0.11225 0.11258 0.11469 0.11592 Eigenvalues --- 0.11976 0.12531 0.12783 0.13647 0.13790 Eigenvalues --- 0.13849 0.13967 0.14346 0.14904 0.15347 Eigenvalues --- 0.15847 0.15940 0.16004 0.16022 0.16066 Eigenvalues --- 0.16118 0.16140 0.16178 0.16195 0.16335 Eigenvalues --- 0.16435 0.16757 0.16817 0.17069 0.17223 Eigenvalues --- 0.17476 0.17767 0.18058 0.18355 0.18691 Eigenvalues --- 0.19026 0.19105 0.19500 0.19673 0.19984 Eigenvalues --- 0.20022 0.20117 0.20559 0.20639 0.21152 Eigenvalues --- 0.21709 0.22053 0.22280 0.22558 0.22911 Eigenvalues --- 0.23765 0.24512 0.24824 0.25611 0.26138 Eigenvalues --- 0.26173 0.26326 0.26624 0.26882 0.27053 Eigenvalues --- 0.27169 0.27348 0.27479 0.27680 0.27880 Eigenvalues --- 0.28027 0.28290 0.28496 0.28845 0.29071 Eigenvalues --- 0.29786 0.30625 0.31558 0.33913 0.33986 Eigenvalues --- 0.34184 0.34193 0.34227 0.34262 0.34279 Eigenvalues --- 0.34301 0.34310 0.34328 0.34362 0.34381 Eigenvalues --- 0.34425 0.34432 0.34442 0.34459 0.34492 Eigenvalues --- 0.34523 0.34547 0.34580 0.34621 0.34628 Eigenvalues --- 0.34640 0.34773 0.34799 0.34823 0.34898 Eigenvalues --- 0.35099 0.35456 0.35776 0.37001 0.37568 Eigenvalues --- 0.37796 0.38065 0.38448 0.38572 0.38878 Eigenvalues --- 0.38943 0.39084 0.39913 0.40102 0.40578 Eigenvalues --- 0.40983 0.41106 0.41129 0.41429 0.41701 Eigenvalues --- 0.41890 0.41986 0.42256 0.42556 0.42929 Eigenvalues --- 0.43265 0.44511 0.45829 0.46019 0.49925 Eigenvalues --- 0.51015 0.51050 0.51183 0.51226 0.51271 Eigenvalues --- 0.51350 0.51390 0.51428 0.51475 0.51504 Eigenvalues --- 0.51667 0.52011 0.52757 0.59566 0.63667 Eigenvalues --- 0.66517 0.86496 1.75390 4.94618 11.47982 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.25095 -0.81436 -0.76276 0.45284 -0.05793 DIIS coeff's: -0.13427 0.32992 -0.26486 0.03018 0.05586 DIIS coeff's: -0.36675 0.66109 -0.53186 -0.01307 0.16501 Cosine: 0.216 > 0.000 Length: 1.011 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01276497 RMS(Int)= 0.00013670 Iteration 2 RMS(Cart)= 0.00013973 RMS(Int)= 0.00002541 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002541 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93286 0.00031 0.00024 -0.00068 -0.00041 2.93245 R2 2.71817 -0.00075 -0.00088 -0.00067 -0.00155 2.71661 R3 2.90497 0.00020 0.00047 -0.00003 0.00044 2.90541 R4 2.07872 0.00003 0.00022 0.00010 0.00032 2.07904 R5 2.72082 -0.00047 -0.00028 -0.00000 -0.00027 2.72056 R6 2.89306 -0.00066 -0.00010 0.00011 0.00001 2.89308 R7 2.06141 0.00001 0.00005 0.00017 0.00022 2.06163 R8 2.63524 -0.00007 -0.00060 -0.00075 -0.00134 2.63390 R9 2.88839 -0.00010 0.00037 -0.00043 -0.00008 2.88832 R10 2.70569 0.00012 0.00048 0.00008 0.00056 2.70625 R11 2.07228 -0.00001 0.00005 -0.00023 -0.00018 2.07210 R12 2.65211 -0.00031 0.00026 -0.00003 0.00022 2.65233 R13 2.68727 -0.00057 0.00057 -0.00043 0.00014 2.68741 R14 2.07009 0.00001 -0.00002 0.00004 0.00001 2.07010 R15 2.07582 0.00000 -0.00000 0.00007 0.00007 2.07588 R16 2.69851 -0.00008 0.00076 0.00032 0.00110 2.69961 R17 2.94120 0.00002 0.00001 -0.00023 -0.00020 2.94101 R18 2.08435 -0.00008 -0.00016 -0.00012 -0.00028 2.08407 R19 2.87735 -0.00026 0.00045 0.00003 0.00046 2.87781 R20 2.69473 -0.00021 -0.00043 -0.00033 -0.00076 2.69397 R21 2.06839 0.00004 -0.00002 0.00014 0.00012 2.06851 R22 1.84014 -0.00006 -0.00016 -0.00012 -0.00028 1.83986 R23 2.68658 0.00025 -0.00024 0.00034 0.00009 2.68667 R24 2.06306 -0.00001 0.00006 -0.00008 -0.00002 2.06304 R25 2.64199 -0.00011 0.00024 0.00007 0.00031 2.64230 R26 2.71850 -0.00022 -0.00008 -0.00062 -0.00073 2.71777 R27 2.88931 0.00015 -0.00005 0.00030 0.00028 2.88959 R28 2.69214 -0.00003 0.00009 -0.00010 -0.00001 2.69214 R29 2.07192 -0.00001 -0.00059 0.00037 -0.00022 2.07170 R30 1.83984 0.00002 -0.00005 0.00002 -0.00004 1.83980 R31 2.71486 -0.00010 0.00038 -0.00029 0.00008 2.71495 R32 2.68233 -0.00034 0.00066 -0.00039 0.00028 2.68261 R33 2.90207 0.00005 -0.00041 0.00011 -0.00031 2.90176 R34 2.07132 0.00002 -0.00031 0.00005 -0.00026 2.07106 R35 2.90983 0.00015 0.00041 0.00014 0.00052 2.91035 R36 2.88404 0.00092 0.00070 0.00037 0.00107 2.88512 R37 2.07203 0.00004 0.00013 0.00003 0.00016 2.07219 R38 2.87902 0.00007 0.00016 0.00024 0.00041 2.87943 R39 2.68158 0.00005 0.00019 0.00017 0.00037 2.68195 R40 2.08255 -0.00003 -0.00007 -0.00019 -0.00026 2.08229 R41 1.83571 -0.00002 -0.00004 -0.00003 -0.00007 1.83564 R42 2.91434 0.00024 0.00006 -0.00008 -0.00002 2.91431 R43 2.90633 0.00005 0.00107 -0.00026 0.00081 2.90714 R44 2.07039 0.00002 -0.00010 -0.00002 -0.00012 2.07027 R45 2.72427 -0.00107 -0.00030 -0.00012 -0.00041 2.72386 R46 2.88381 0.00117 -0.00024 0.00039 0.00015 2.88395 R47 2.66835 0.00008 -0.00010 0.00035 0.00025 2.66860 R48 2.08576 0.00000 0.00011 -0.00000 0.00011 2.08587 R49 2.70444 -0.00008 -0.00137 -0.00023 -0.00160 2.70283 R50 2.07941 0.00005 0.00033 0.00012 0.00045 2.07986 R51 2.68810 0.00015 0.00060 0.00049 0.00109 2.68919 R52 2.07580 -0.00002 -0.00030 -0.00011 -0.00040 2.07540 R53 2.08289 -0.00014 0.00001 0.00002 0.00002 2.08292 R54 1.83816 0.00002 -0.00004 -0.00002 -0.00006 1.83810 R55 2.72101 0.00010 0.00051 0.00003 0.00054 2.72155 R56 2.87799 0.00037 0.00037 -0.00004 0.00032 2.87832 R57 2.07719 -0.00001 0.00002 -0.00005 -0.00003 2.07716 R58 2.90711 -0.00004 -0.00002 -0.00049 -0.00051 2.90660 R59 2.69194 -0.00009 -0.00068 -0.00007 -0.00075 2.69119 R60 2.07148 0.00003 -0.00006 0.00016 0.00010 2.07158 R61 2.92662 -0.00036 0.00065 0.00001 0.00068 2.92730 R62 2.86457 -0.00014 0.00007 -0.00043 -0.00035 2.86422 R63 2.07350 -0.00008 -0.00017 -0.00010 -0.00027 2.07323 R64 2.89176 0.00051 0.00010 0.00013 0.00021 2.89198 R65 2.73539 -0.00033 -0.00028 -0.00023 -0.00051 2.73488 R66 2.06638 0.00009 0.00019 -0.00019 -0.00000 2.06638 R67 1.83690 0.00006 0.00013 0.00005 0.00018 1.83708 R68 1.82930 0.00002 0.00028 0.00012 0.00040 1.82970 R69 1.85082 -0.00013 -0.00049 0.00022 -0.00027 1.85054 R70 2.64857 -0.00010 -0.00015 -0.00038 -0.00053 2.64804 R71 2.67730 0.00010 -0.00082 -0.00009 -0.00092 2.67638 R72 2.08066 -0.00003 0.00006 0.00001 0.00008 2.08073 R73 2.07693 0.00000 0.00019 -0.00008 0.00011 2.07704 R74 2.89740 0.00005 -0.00024 0.00020 -0.00003 2.89737 R75 2.67182 -0.00018 -0.00004 -0.00013 -0.00018 2.67164 R76 2.07561 0.00000 0.00025 0.00012 0.00037 2.07598 R77 1.83515 -0.00001 -0.00001 -0.00005 -0.00007 1.83508 R78 2.66671 0.00014 -0.00025 0.00055 0.00030 2.66700 R79 2.08414 -0.00003 0.00020 -0.00001 0.00019 2.08433 R80 2.70899 0.00011 -0.00030 -0.00043 -0.00073 2.70826 R81 2.07716 0.00004 0.00007 0.00013 0.00019 2.07736 R82 2.07171 0.00002 -0.00017 0.00026 0.00009 2.07180 R83 1.83714 0.00001 -0.00006 -0.00002 -0.00007 1.83707 R84 2.68644 0.00009 0.00013 0.00008 0.00020 2.68664 R85 2.07203 0.00000 -0.00001 0.00008 0.00007 2.07210 R86 1.85003 -0.00004 0.00051 -0.00050 0.00001 1.85004 R87 1.83774 0.00001 0.00004 -0.00015 -0.00011 1.83764 R88 1.85387 -0.00021 0.00026 -0.00022 0.00004 1.85391 R89 1.83005 0.00001 -0.00004 -0.00003 -0.00007 1.82999 R90 1.83347 0.00001 0.00009 0.00002 0.00011 1.83358 A1 1.80821 0.00004 -0.00032 0.00009 -0.00026 1.80795 A2 1.97920 -0.00020 -0.00107 0.00063 -0.00039 1.97881 A3 1.93327 -0.00000 0.00027 -0.00039 -0.00013 1.93314 A4 1.94457 0.00127 0.00097 -0.00040 0.00054 1.94511 A5 1.91084 -0.00131 0.00107 -0.00022 0.00087 1.91170 A6 1.88688 0.00015 -0.00078 0.00025 -0.00054 1.88634 A7 2.01351 -0.00016 -0.00057 -0.00108 -0.00168 2.01183 A8 1.98975 -0.00167 0.00073 -0.00073 -0.00004 1.98971 A9 1.87738 0.00137 0.00083 -0.00005 0.00080 1.87818 A10 1.76748 0.00202 0.00117 0.00046 0.00154 1.76903 A11 1.90262 -0.00079 -0.00017 0.00092 0.00075 1.90337 A12 1.90960 -0.00089 -0.00210 0.00064 -0.00140 1.90820 A13 2.06789 -0.00239 0.00138 0.00020 0.00158 2.06947 A14 1.99560 0.00015 -0.00134 0.00050 -0.00084 1.99476 A15 1.89337 0.00004 -0.00014 -0.00072 -0.00088 1.89250 A16 1.86607 -0.00015 0.00023 0.00050 0.00072 1.86679 A17 1.89985 -0.00014 0.00036 0.00021 0.00056 1.90041 A18 1.88260 0.00010 0.00130 -0.00016 0.00115 1.88374 A19 1.92605 -0.00000 -0.00039 -0.00034 -0.00074 1.92530 A20 2.06259 -0.00001 -0.00040 -0.00067 -0.00103 2.06157 A21 1.95428 -0.00591 -0.00334 -0.00033 -0.00367 1.95061 A22 1.88103 0.00138 0.00065 -0.00009 0.00055 1.88158 A23 1.89637 0.00170 0.00145 0.00065 0.00211 1.89848 A24 1.93976 0.00032 0.00111 -0.00061 0.00048 1.94024 A25 1.89841 0.00319 0.00067 -0.00005 0.00062 1.89903 A26 1.89262 -0.00055 -0.00043 0.00048 0.00005 1.89267 A27 1.82633 0.00002 -0.00099 -0.00057 -0.00151 1.82482 A28 1.97833 -0.00009 0.00020 0.00017 0.00044 1.97877 A29 1.92096 -0.00022 0.00133 -0.00050 0.00081 1.92176 A30 1.93493 0.00084 0.00101 0.00013 0.00102 1.93596 A31 1.91813 -0.00110 -0.00111 0.00061 -0.00047 1.91766 A32 1.88487 0.00048 -0.00047 0.00016 -0.00032 1.88456 A33 1.92313 -0.00016 0.00026 -0.00044 -0.00019 1.92294 A34 1.90898 -0.00002 0.00098 -0.00035 0.00065 1.90963 A35 1.91573 0.00010 -0.00110 0.00058 -0.00053 1.91520 A36 1.97128 0.00018 -0.00036 -0.00021 -0.00057 1.97071 A37 1.88904 -0.00011 -0.00014 -0.00028 -0.00042 1.88862 A38 1.85401 0.00002 0.00031 0.00077 0.00108 1.85508 A39 1.82863 0.00015 0.00158 0.00035 0.00193 1.83056 A40 1.90307 0.00008 -0.00028 0.00083 0.00054 1.90361 A41 1.99276 0.00005 0.00044 0.00044 0.00087 1.99363 A42 1.84138 -0.00019 -0.00025 0.00025 0.00001 1.84139 A43 1.84997 -0.00035 -0.00079 -0.00087 -0.00164 1.84834 A44 1.95830 0.00013 0.00032 -0.00005 0.00026 1.95856 A45 1.92088 0.00030 0.00059 -0.00056 0.00002 1.92090 A46 2.01963 -0.00106 -0.00039 0.00073 0.00034 2.01997 A47 2.01438 -0.00061 0.00106 0.00108 0.00187 2.01625 A48 1.92506 -0.00020 0.00157 -0.00002 0.00143 1.92649 A49 1.92537 -0.00010 -0.00004 0.00004 0.00003 1.92540 A50 1.86749 0.00020 -0.00028 -0.00022 -0.00046 1.86703 A51 1.93277 0.00016 0.00071 -0.00038 0.00037 1.93314 A52 1.88697 -0.00002 -0.00193 0.00036 -0.00153 1.88544 A53 1.92474 -0.00004 -0.00009 0.00023 0.00011 1.92486 A54 1.83844 -0.00001 0.00071 -0.00082 -0.00010 1.83833 A55 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-1.19217 D161 1.00167 -0.00005 -0.00226 0.00140 -0.00086 1.00081 D162 3.01493 -0.00004 -0.00263 0.00215 -0.00048 3.01445 D163 1.04819 -0.00017 -0.00158 0.00140 -0.00016 1.04803 D164 -3.12862 0.00034 -0.00176 0.00256 0.00080 -3.12781 D165 -1.04818 -0.00006 -0.00095 0.00160 0.00067 -1.04751 D166 -1.03083 -0.00010 -0.00314 0.00018 -0.00294 -1.03376 D167 3.06526 0.00009 -0.00445 -0.00022 -0.00465 3.06061 D168 1.05621 0.00003 -0.00419 0.00044 -0.00373 1.05248 D169 3.12803 -0.00014 -0.00236 -0.00049 -0.00284 3.12518 D170 0.94093 0.00004 -0.00367 -0.00089 -0.00456 0.93637 D171 -1.06812 -0.00001 -0.00341 -0.00023 -0.00364 -1.07176 D172 0.99025 -0.00022 -0.00213 -0.00046 -0.00258 0.98767 D173 -1.19685 -0.00003 -0.00344 -0.00086 -0.00430 -1.20114 D174 3.07729 -0.00009 -0.00318 -0.00020 -0.00338 3.07391 D175 -2.94662 0.00027 0.00956 0.00154 0.01111 -2.93552 D176 -0.83564 -0.00012 0.00841 0.00198 0.01038 -0.82526 D177 1.28277 -0.00000 0.00855 0.00199 0.01054 1.29331 D178 -1.56985 0.00040 0.04583 0.01844 0.06422 -1.50562 D179 2.67292 -0.00018 0.04625 0.01818 0.06447 2.73739 D180 0.60004 0.00019 0.04762 0.01867 0.06629 0.66633 D181 -2.37979 -0.00052 0.01879 0.00368 0.02247 -2.35732 D182 -0.26610 0.00007 0.01733 0.00477 0.02210 -0.24400 D183 1.81861 -0.00069 0.01688 0.00340 0.02030 1.83892 D184 0.99235 -0.00016 0.00035 -0.00031 0.00005 0.99239 D185 -3.12186 0.00030 -0.00049 0.00045 -0.00003 -3.12189 D186 -1.08304 0.00001 0.00001 0.00010 0.00011 -1.08293 D187 0.89960 0.00009 -0.00123 0.00132 0.00009 0.89969 D188 3.01129 0.00014 -0.00115 0.00091 -0.00023 3.01106 D189 -1.24156 -0.00000 -0.00091 0.00020 -0.00071 -1.24227 D190 -1.23129 -0.00002 -0.00055 0.00108 0.00053 -1.23076 D191 0.88041 0.00003 -0.00047 0.00068 0.00020 0.88061 D192 2.91073 -0.00011 -0.00023 -0.00003 -0.00027 2.91047 D193 3.00110 0.00003 -0.00052 0.00152 0.00100 3.00210 D194 -1.17038 0.00009 -0.00044 0.00112 0.00067 -1.16971 D195 0.85994 -0.00006 -0.00021 0.00041 0.00020 0.86014 D196 -0.90498 -0.00005 -0.00006 -0.00154 -0.00162 -0.90660 D197 -3.09354 -0.00003 -0.00083 -0.00149 -0.00233 -3.09588 D198 1.13891 0.00000 -0.00086 -0.00148 -0.00235 1.13657 D199 -3.10358 -0.00005 -0.00038 -0.00108 -0.00147 -3.10504 D200 0.99104 -0.00003 -0.00114 -0.00102 -0.00218 0.98886 D201 -1.05969 0.00000 -0.00118 -0.00102 -0.00219 -1.06188 D202 1.16118 -0.00004 -0.00042 -0.00205 -0.00247 1.15871 D203 -1.02739 -0.00002 -0.00119 -0.00199 -0.00318 -1.03057 D204 -3.07812 0.00001 -0.00122 -0.00198 -0.00319 -3.08131 D205 -1.42914 -0.00002 -0.00056 -0.00983 -0.01040 -1.43954 D206 0.74996 -0.00006 -0.00044 -0.01069 -0.01113 0.73883 D207 2.80989 -0.00005 0.00007 -0.01019 -0.01012 2.79977 D208 -1.01072 0.00016 0.00033 -0.00083 -0.00049 -1.01121 D209 3.06247 -0.00017 0.00143 -0.00057 0.00087 3.06333 D210 1.02149 0.00003 -0.00039 -0.00055 -0.00093 1.02056 D211 -3.07897 0.00023 0.00074 -0.00152 -0.00078 -3.07975 D212 0.99421 -0.00011 0.00184 -0.00126 0.00058 0.99479 D213 -1.04676 0.00010 0.00002 -0.00124 -0.00122 -1.04798 D214 1.09892 0.00014 0.00039 -0.00131 -0.00091 1.09801 D215 -1.11108 -0.00020 0.00149 -0.00105 0.00045 -1.11063 D216 3.13113 0.00001 -0.00033 -0.00103 -0.00135 3.12978 D217 1.32000 -0.00027 -0.00349 -0.00083 -0.00433 1.31567 D218 -0.79373 -0.00015 -0.00308 -0.00037 -0.00345 -0.79718 D219 -2.86437 -0.00018 -0.00318 -0.00030 -0.00348 -2.86784 D220 -2.87563 -0.00012 -0.00337 -0.00008 -0.00344 -2.87907 D221 1.29383 -0.00001 -0.00295 0.00038 -0.00256 1.29126 D222 -0.77681 -0.00003 -0.00305 0.00046 -0.00259 -0.77940 D223 -0.77224 0.00001 -0.00401 0.00005 -0.00395 -0.77619 D224 -2.88597 0.00012 -0.00359 0.00051 -0.00307 -2.88904 D225 1.32658 0.00010 -0.00369 0.00059 -0.00310 1.32348 D226 1.03882 0.00024 0.00199 -0.00016 0.00184 1.04065 D227 -3.03213 -0.00007 0.00012 -0.00017 -0.00005 -3.03218 D228 -0.97932 0.00002 0.00235 -0.00006 0.00230 -0.97701 D229 -3.08977 0.00054 0.00227 0.00048 0.00275 -3.08701 D230 -0.87753 0.00024 0.00040 0.00047 0.00087 -0.87666 D231 1.17529 0.00033 0.00263 0.00058 0.00322 1.17851 D232 -1.03896 0.00021 0.00317 -0.00077 0.00242 -1.03654 D233 1.17328 -0.00010 0.00130 -0.00078 0.00053 1.17382 D234 -3.05709 -0.00001 0.00353 -0.00067 0.00288 -3.05421 D235 1.71068 -0.00011 -0.01126 0.00427 -0.00700 1.70368 D236 -0.43935 -0.00006 -0.01156 0.00385 -0.00770 -0.44705 D237 -2.52982 0.00004 -0.01202 0.00453 -0.00748 -2.53731 D238 -1.00835 0.00005 -0.00181 0.00105 -0.00078 -1.00913 D239 1.07899 0.00004 -0.00174 0.00138 -0.00037 1.07862 D240 -3.09935 0.00002 -0.00145 0.00100 -0.00046 -3.09981 D241 3.04037 0.00017 -0.00200 0.00215 0.00016 3.04053 D242 0.97293 -0.00002 -0.00214 0.00294 0.00080 0.97373 D243 -1.13677 0.00024 -0.00214 0.00284 0.00070 -1.13608 D244 0.93996 0.00002 0.00165 0.00023 0.00189 0.94185 D245 -1.22114 0.00007 0.00136 0.00049 0.00186 -1.21928 D246 2.97858 0.00004 0.00148 0.00011 0.00160 2.98018 D247 -3.13507 0.00000 0.00226 -0.00048 0.00177 -3.13330 D248 0.98701 0.00005 0.00197 -0.00022 0.00175 0.98875 D249 -1.09646 0.00002 0.00209 -0.00060 0.00148 -1.09497 D250 -1.11989 -0.00002 0.00262 0.00010 0.00272 -1.11716 D251 3.00219 0.00003 0.00234 0.00036 0.00270 3.00489 D252 0.91873 0.00000 0.00245 -0.00002 0.00244 0.92117 D253 1.26940 -0.00004 -0.00304 0.00265 -0.00039 1.26901 D254 -0.90861 0.00000 -0.00359 0.00310 -0.00052 -0.90913 D255 -2.93630 -0.00003 -0.00361 0.00263 -0.00095 -2.93725 D256 1.59744 -0.00024 0.01313 0.00063 0.01374 1.61118 D257 -0.55420 -0.00022 0.01510 0.00117 0.01624 -0.53795 D258 -2.63199 -0.00021 0.01401 0.00067 0.01473 -2.61726 D259 -2.94510 -0.00008 -0.00522 -0.00691 -0.01213 -2.95723 D260 -0.84957 -0.00018 -0.00546 -0.00776 -0.01321 -0.86279 D261 1.26089 -0.00004 -0.00557 -0.00666 -0.01223 1.24865 D262 1.12503 -0.00005 -0.00052 -0.00142 -0.00195 1.12308 D263 -3.00719 0.00003 -0.00108 -0.00105 -0.00212 -3.00932 D264 -0.92639 0.00002 -0.00115 -0.00074 -0.00189 -0.92828 Item Value Threshold Converged? Maximum Force 0.005910 0.002500 NO RMS Force 0.000631 0.001667 YES Maximum Displacement 0.116914 0.010000 NO RMS Displacement 0.012779 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090901 0.656816 1.591875 2 6 0 -0.688318 -0.679222 1.465964 3 8 0 0.831361 0.733140 0.362038 4 6 0 -0.821794 1.880396 1.775400 5 8 0 -1.939459 -0.730256 2.176353 6 6 0 0.044377 -1.885714 2.058704 7 6 0 1.804521 1.722202 0.230149 8 6 0 -2.074843 1.610899 2.608073 9 8 0 -0.063508 2.920931 2.402420 10 6 0 -2.797576 0.376666 2.085141 11 8 0 1.393980 -1.952904 1.615457 12 8 0 2.809938 1.129048 -0.593330 13 6 0 1.267157 3.035963 -0.408115 14 8 0 -2.898161 2.774685 2.615537 15 8 0 -3.201348 0.694153 0.759444 16 6 0 1.830404 -3.210275 1.186927 17 6 0 3.997006 1.917557 -0.786958 18 6 0 2.366150 3.721447 -1.220816 19 8 0 0.132328 2.761219 -1.224334 20 6 0 -4.021646 -0.266608 0.075249 21 8 0 1.523180 -3.460056 -0.176313 22 6 0 3.348113 -3.294793 1.404459 23 6 0 3.736807 3.426737 -0.623996 24 6 0 5.145233 1.377876 0.062306 25 8 0 2.088249 5.112547 -1.263463 26 6 0 -3.725368 -0.097471 -1.428732 27 6 0 -5.510312 -0.019937 0.374723 28 6 0 2.136107 -2.554119 -1.115057 29 6 0 4.029830 -2.303219 0.465792 30 8 0 3.655988 -3.042360 2.759336 31 8 0 4.686431 4.195002 -1.368093 32 8 0 5.643493 0.198566 -0.559033 33 8 0 -4.615301 -0.916996 -2.210091 34 6 0 -2.307467 -0.486898 -1.826043 35 6 0 -6.390730 -0.886914 -0.541240 36 8 0 -5.826669 -0.210571 1.750109 37 6 0 3.677091 -2.642623 -0.984175 38 6 0 1.682084 -2.960220 -2.502942 39 8 0 5.454407 -2.276467 0.719471 40 6 0 -5.983082 -0.690716 -2.006199 41 8 0 -2.024304 -1.782731 -1.329572 42 8 0 -7.774889 -0.664888 -0.358048 43 8 0 4.374581 -1.864571 -1.932835 44 8 0 0.326603 -2.540421 -2.703838 45 8 0 -6.388097 0.628706 -2.347298 46 1 0 0.790049 0.622014 2.440624 47 1 0 -0.873594 -0.854587 0.405240 48 1 0 -1.142390 2.193265 0.774572 49 1 0 -0.510340 -2.786852 1.775417 50 1 0 0.035110 -1.801884 3.153970 51 1 0 2.227736 1.971774 1.217500 52 1 0 -1.793788 1.426976 3.649873 53 1 0 -0.712688 3.619081 2.600092 54 1 0 -3.669068 0.120995 2.690920 55 1 0 0.989561 3.702368 0.416940 56 1 0 -3.361775 2.767465 1.759459 57 1 0 1.323907 -4.010238 1.738875 58 1 0 4.280159 1.774085 -1.836565 59 1 0 2.349963 3.292819 -2.235802 60 1 0 -0.135144 3.617376 -1.597207 61 1 0 -3.730029 -1.277751 0.379808 62 1 0 3.654902 -4.316627 1.121450 63 1 0 3.752731 3.737118 0.431827 64 1 0 4.792385 1.183987 1.084102 65 1 0 5.951809 2.126905 0.119782 66 1 0 2.869760 5.522947 -1.672025 67 1 0 -3.879273 0.958201 -1.693451 68 1 0 -5.723422 1.037181 0.177714 69 1 0 1.817407 -1.523487 -0.915383 70 1 0 3.672138 -1.297155 0.701574 71 1 0 4.620172 -2.921942 2.789520 72 1 0 5.475856 4.330637 -0.824132 73 1 0 5.788540 -0.517233 0.093312 74 1 0 -2.254571 -0.456044 -2.925416 75 1 0 -1.610114 0.268036 -1.436376 76 1 0 -6.217972 -1.943673 -0.295774 77 1 0 -5.957277 -1.161070 1.900084 78 1 0 3.962882 -3.690146 -1.178048 79 1 0 1.767931 -4.051809 -2.600414 80 1 0 2.342176 -2.479454 -3.234465 81 1 0 5.885647 -2.854460 0.067545 82 1 0 -6.492587 -1.424113 -2.642484 83 1 0 -1.148483 -2.059331 -1.668493 84 1 0 -7.961580 0.204775 -0.751066 85 1 0 4.561433 -0.977572 -1.557638 86 1 0 -0.002445 -2.948188 -3.518226 87 1 0 -6.254014 0.742407 -3.301527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0995742 0.0472893 0.0408937 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6939.5140165153 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33870374 A.U. after 10 cycles Convg = 0.3239D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008492978 RMS 0.000817930 Step number 128 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 1.47D-01 DXMaxT set to 6.10D-01 Eigenvalues --- 0.00169 0.00181 0.00212 0.00229 0.00301 Eigenvalues --- 0.00314 0.00367 0.00412 0.00436 0.00479 Eigenvalues --- 0.00549 0.00600 0.00647 0.00670 0.00718 Eigenvalues --- 0.00745 0.00766 0.00870 0.00991 0.01036 Eigenvalues --- 0.01060 0.01091 0.01196 0.01242 0.01282 Eigenvalues --- 0.01326 0.01394 0.01427 0.01480 0.01692 Eigenvalues --- 0.02223 0.02434 0.02585 0.02678 0.02909 Eigenvalues --- 0.02984 0.03016 0.03090 0.03252 0.03436 Eigenvalues --- 0.03455 0.03855 0.04193 0.04327 0.04373 Eigenvalues --- 0.04491 0.04532 0.04571 0.04601 0.04654 Eigenvalues --- 0.04667 0.04735 0.04825 0.04895 0.04935 Eigenvalues --- 0.04949 0.04993 0.05041 0.05115 0.05216 Eigenvalues --- 0.05268 0.05305 0.05344 0.05412 0.05558 Eigenvalues --- 0.05613 0.05693 0.05773 0.05849 0.05918 Eigenvalues --- 0.05944 0.06022 0.06072 0.06122 0.06238 Eigenvalues --- 0.06311 0.06339 0.06478 0.06523 0.06605 Eigenvalues --- 0.06737 0.06784 0.06808 0.06866 0.06962 Eigenvalues --- 0.07083 0.07150 0.07177 0.07278 0.07335 Eigenvalues --- 0.07416 0.07592 0.07651 0.07903 0.08094 Eigenvalues --- 0.08375 0.08594 0.08921 0.09055 0.09286 Eigenvalues --- 0.09756 0.10230 0.10465 0.10785 0.10864 Eigenvalues --- 0.11134 0.11212 0.11251 0.11466 0.11586 Eigenvalues --- 0.12020 0.12541 0.12786 0.13652 0.13786 Eigenvalues --- 0.13853 0.13922 0.14373 0.14918 0.15368 Eigenvalues --- 0.15848 0.15958 0.16000 0.16017 0.16068 Eigenvalues --- 0.16118 0.16147 0.16170 0.16198 0.16299 Eigenvalues --- 0.16485 0.16738 0.16806 0.17052 0.17233 Eigenvalues --- 0.17440 0.17786 0.18038 0.18409 0.18720 Eigenvalues --- 0.19007 0.19100 0.19469 0.19760 0.19997 Eigenvalues --- 0.20032 0.20160 0.20611 0.20708 0.21095 Eigenvalues --- 0.21508 0.22019 0.22261 0.22601 0.22956 Eigenvalues --- 0.23627 0.24513 0.24853 0.25611 0.26140 Eigenvalues --- 0.26171 0.26439 0.26649 0.26891 0.27035 Eigenvalues --- 0.27177 0.27392 0.27481 0.27664 0.27890 Eigenvalues --- 0.28045 0.28350 0.28474 0.28847 0.29057 Eigenvalues --- 0.29989 0.30647 0.31575 0.33884 0.33996 Eigenvalues --- 0.34109 0.34194 0.34228 0.34263 0.34275 Eigenvalues --- 0.34301 0.34308 0.34330 0.34369 0.34384 Eigenvalues --- 0.34422 0.34432 0.34437 0.34460 0.34494 Eigenvalues --- 0.34534 0.34546 0.34580 0.34614 0.34631 Eigenvalues --- 0.34651 0.34768 0.34799 0.34840 0.34895 Eigenvalues --- 0.35032 0.35408 0.35772 0.37127 0.37563 Eigenvalues --- 0.37787 0.38079 0.38524 0.38594 0.38899 Eigenvalues --- 0.38954 0.39105 0.40032 0.40110 0.40570 Eigenvalues --- 0.40998 0.41118 0.41130 0.41419 0.41749 Eigenvalues --- 0.41866 0.41986 0.42241 0.42555 0.43025 Eigenvalues --- 0.43338 0.44470 0.45830 0.46011 0.49981 Eigenvalues --- 0.51009 0.51055 0.51190 0.51230 0.51271 Eigenvalues --- 0.51345 0.51395 0.51431 0.51474 0.51512 Eigenvalues --- 0.51678 0.52051 0.52674 0.59433 0.63609 Eigenvalues --- 0.68466 0.86291 1.74840 4.94390 11.60152 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.28896 -0.83363 0.16421 0.38046 Cosine: 0.989 > 0.710 Length: 1.110 GDIIS step was calculated using 4 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04334596 RMS(Int)= 0.00048132 Iteration 2 RMS(Cart)= 0.00343380 RMS(Int)= 0.00000834 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93245 0.00008 -0.00013 0.00149 0.00136 2.93380 R2 2.71661 -0.00052 -0.00021 -0.00110 -0.00131 2.71531 R3 2.90541 -0.00003 -0.00038 -0.00053 -0.00091 2.90451 R4 2.07904 -0.00002 0.00001 0.00058 0.00059 2.07963 R5 2.72056 -0.00047 0.00008 0.00009 0.00017 2.72073 R6 2.89308 -0.00112 0.00035 -0.00009 0.00025 2.89333 R7 2.06163 0.00000 0.00026 0.00068 0.00093 2.06256 R8 2.63390 0.00011 0.00029 -0.00010 0.00020 2.63410 R9 2.88832 -0.00007 0.00001 -0.00008 -0.00008 2.88824 R10 2.70625 -0.00009 -0.00018 0.00023 0.00004 2.70629 R11 2.07210 0.00001 -0.00010 0.00024 0.00014 2.07224 R12 2.65233 -0.00044 -0.00045 0.00012 -0.00034 2.65199 R13 2.68741 -0.00077 -0.00043 -0.00163 -0.00206 2.68534 R14 2.07010 0.00002 -0.00007 0.00068 0.00061 2.07072 R15 2.07588 -0.00001 0.00000 -0.00032 -0.00032 2.07556 R16 2.69961 -0.00024 -0.00024 0.00048 0.00023 2.69983 R17 2.94101 0.00000 0.00009 -0.00140 -0.00131 2.93969 R18 2.08407 -0.00002 -0.00018 0.00027 0.00009 2.08416 R19 2.87781 -0.00005 0.00017 -0.00049 -0.00033 2.87748 R20 2.69397 -0.00004 -0.00003 -0.00000 -0.00004 2.69394 R21 2.06851 0.00002 0.00001 0.00000 0.00001 2.06852 R22 1.83986 0.00002 0.00018 -0.00006 0.00012 1.83998 R23 2.68667 0.00030 0.00067 0.00002 0.00069 2.68736 R24 2.06304 -0.00001 -0.00005 0.00003 -0.00002 2.06301 R25 2.64230 -0.00054 -0.00042 0.00154 0.00112 2.64342 R26 2.71777 -0.00026 -0.00054 0.00010 -0.00045 2.71733 R27 2.88959 0.00023 -0.00034 0.00053 0.00019 2.88978 R28 2.69214 -0.00003 -0.00015 -0.00026 -0.00041 2.69173 R29 2.07170 0.00002 0.00036 -0.00075 -0.00040 2.07131 R30 1.83980 0.00003 0.00006 0.00003 0.00009 1.83989 R31 2.71495 -0.00003 -0.00026 0.00019 -0.00007 2.71487 R32 2.68261 -0.00056 -0.00083 -0.00062 -0.00144 2.68117 R33 2.90176 0.00011 0.00029 0.00206 0.00234 2.90410 R34 2.07106 0.00005 0.00014 -0.00043 -0.00029 2.07077 R35 2.91035 0.00015 -0.00006 0.00116 0.00110 2.91145 R36 2.88512 0.00119 0.00020 -0.00004 0.00016 2.88527 R37 2.07219 0.00000 0.00003 -0.00009 -0.00006 2.07213 R38 2.87943 -0.00001 0.00006 0.00060 0.00067 2.88010 R39 2.68195 -0.00001 -0.00006 -0.00023 -0.00029 2.68166 R40 2.08229 0.00001 -0.00001 0.00001 0.00000 2.08229 R41 1.83564 -0.00001 0.00002 0.00002 0.00004 1.83568 R42 2.91431 0.00032 -0.00002 0.00014 0.00012 2.91444 R43 2.90714 -0.00008 -0.00048 0.00008 -0.00040 2.90674 R44 2.07027 0.00002 0.00007 -0.00011 -0.00003 2.07024 R45 2.72386 -0.00115 0.00015 0.00012 0.00027 2.72412 R46 2.88395 0.00156 0.00034 -0.00033 0.00000 2.88396 R47 2.66860 -0.00002 0.00016 -0.00033 -0.00017 2.66843 R48 2.08587 -0.00003 -0.00005 -0.00017 -0.00022 2.08564 R49 2.70283 -0.00002 0.00049 -0.00143 -0.00094 2.70189 R50 2.07986 0.00006 0.00000 0.00030 0.00031 2.08017 R51 2.68919 0.00009 -0.00002 -0.00080 -0.00082 2.68837 R52 2.07540 -0.00001 0.00008 -0.00011 -0.00003 2.07537 R53 2.08292 -0.00010 -0.00013 0.00034 0.00021 2.08312 R54 1.83810 0.00000 0.00002 -0.00004 -0.00002 1.83808 R55 2.72155 0.00005 0.00001 0.00025 0.00026 2.72181 R56 2.87832 0.00041 -0.00012 -0.00007 -0.00019 2.87813 R57 2.07716 -0.00002 -0.00003 0.00013 0.00009 2.07725 R58 2.90660 0.00008 -0.00023 -0.00001 -0.00025 2.90635 R59 2.69119 0.00009 0.00034 -0.00008 0.00026 2.69145 R60 2.07158 0.00002 0.00001 0.00029 0.00030 2.07188 R61 2.92730 -0.00057 -0.00009 0.00135 0.00126 2.92856 R62 2.86422 -0.00011 -0.00027 0.00053 0.00026 2.86448 R63 2.07323 -0.00001 -0.00012 0.00013 0.00001 2.07324 R64 2.89198 0.00046 -0.00030 -0.00005 -0.00036 2.89162 R65 2.73488 -0.00018 -0.00079 -0.00170 -0.00249 2.73239 R66 2.06638 0.00013 -0.00004 0.00021 0.00017 2.06655 R67 1.83708 -0.00001 0.00003 0.00017 0.00020 1.83728 R68 1.82970 0.00002 -0.00005 0.00039 0.00034 1.83004 R69 1.85054 0.00014 -0.00090 -0.00033 -0.00123 1.84931 R70 2.64804 0.00008 0.00006 0.00018 0.00024 2.64829 R71 2.67638 0.00031 0.00014 -0.00024 -0.00009 2.67629 R72 2.08073 -0.00002 -0.00002 0.00016 0.00014 2.08088 R73 2.07704 -0.00003 -0.00010 -0.00017 -0.00028 2.07676 R74 2.89737 -0.00004 0.00001 0.00000 0.00002 2.89739 R75 2.67164 -0.00015 0.00019 -0.00040 -0.00021 2.67144 R76 2.07598 -0.00011 0.00013 -0.00041 -0.00028 2.07570 R77 1.83508 -0.00003 -0.00000 -0.00022 -0.00022 1.83485 R78 2.66700 0.00030 0.00040 -0.00017 0.00023 2.66723 R79 2.08433 -0.00007 0.00025 -0.00123 -0.00098 2.08336 R80 2.70826 0.00027 0.00020 -0.00124 -0.00104 2.70722 R81 2.07736 0.00002 0.00003 0.00010 0.00013 2.07748 R82 2.07180 0.00002 0.00008 -0.00004 0.00004 2.07184 R83 1.83707 0.00007 0.00001 -0.00024 -0.00023 1.83685 R84 2.68664 0.00002 -0.00042 0.00027 -0.00014 2.68650 R85 2.07210 -0.00001 0.00018 -0.00029 -0.00012 2.07198 R86 1.85004 -0.00007 -0.00024 0.00032 0.00008 1.85012 R87 1.83764 0.00004 -0.00032 0.00050 0.00019 1.83782 R88 1.85391 -0.00020 -0.00029 0.00006 -0.00023 1.85369 R89 1.82999 0.00003 -0.00002 0.00016 0.00014 1.83013 R90 1.83358 -0.00003 0.00004 -0.00011 -0.00007 1.83351 A1 1.80795 -0.00035 0.00019 0.00349 0.00367 1.81162 A2 1.97881 -0.00022 -0.00017 0.00311 0.00293 1.98174 A3 1.93314 -0.00012 -0.00020 -0.00408 -0.00428 1.92886 A4 1.94511 0.00195 0.00000 0.00174 0.00173 1.94684 A5 1.91170 -0.00167 -0.00019 -0.00049 -0.00067 1.91103 A6 1.88634 0.00032 0.00034 -0.00361 -0.00326 1.88307 A7 2.01183 0.00001 -0.00049 -0.00027 -0.00079 2.01104 A8 1.98971 -0.00292 0.00000 -0.00901 -0.00901 1.98070 A9 1.87818 0.00170 0.00038 0.00532 0.00571 1.88389 A10 1.76903 0.00295 -0.00096 0.00106 0.00008 1.76911 A11 1.90337 -0.00095 -0.00004 0.00033 0.00029 1.90366 A12 1.90820 -0.00089 0.00114 0.00259 0.00375 1.91195 A13 2.06947 -0.00199 -0.00067 -0.00072 -0.00139 2.06808 A14 1.99476 0.00014 0.00010 -0.00284 -0.00275 1.99202 A15 1.89250 0.00017 0.00020 -0.00012 0.00008 1.89257 A16 1.86679 -0.00022 0.00031 0.00101 0.00132 1.86811 A17 1.90041 -0.00016 -0.00029 -0.00055 -0.00084 1.89957 A18 1.88374 0.00004 -0.00027 0.00250 0.00223 1.88597 A19 1.92530 0.00003 -0.00005 0.00009 0.00004 1.92535 A20 2.06157 -0.00023 -0.00042 0.00377 0.00334 2.06491 A21 1.95061 -0.00849 0.00277 0.00228 0.00505 1.95565 A22 1.88158 0.00191 -0.00016 0.00106 0.00090 1.88248 A23 1.89848 0.00237 -0.00102 0.00097 -0.00006 1.89843 A24 1.94024 0.00110 -0.00082 0.00088 0.00006 1.94030 A25 1.89903 0.00404 -0.00076 -0.00232 -0.00309 1.89595 A26 1.89267 -0.00075 -0.00009 -0.00299 -0.00308 1.88959 A27 1.82482 -0.00036 0.00012 0.00093 0.00105 1.82587 A28 1.97877 0.00034 -0.00048 0.00164 0.00116 1.97994 A29 1.92176 -0.00037 -0.00025 0.00070 0.00044 1.92220 A30 1.93596 0.00102 0.00024 -0.00139 -0.00117 1.93479 A31 1.91766 -0.00127 0.00016 -0.00127 -0.00111 1.91656 A32 1.88456 0.00055 0.00022 -0.00065 -0.00042 1.88413 A33 1.92294 -0.00011 -0.00017 -0.00060 -0.00078 1.92216 A34 1.90963 -0.00013 -0.00073 0.00032 -0.00041 1.90921 A35 1.91520 0.00015 0.00041 -0.00071 -0.00030 1.91490 A36 1.97071 0.00027 0.00024 -0.00017 0.00007 1.97078 A37 1.88862 -0.00015 0.00006 0.00068 0.00075 1.88936 A38 1.85508 -0.00002 0.00023 0.00050 0.00073 1.85581 A39 1.83056 -0.00016 -0.00129 0.00089 -0.00040 1.83016 A40 1.90361 -0.00001 0.00046 0.00073 0.00117 1.90479 A41 1.99363 -0.00024 -0.00009 0.00044 0.00036 1.99400 A42 1.84139 -0.00010 0.00006 -0.00068 -0.00062 1.84077 A43 1.84834 0.00009 -0.00032 -0.00215 -0.00247 1.84586 A44 1.95856 0.00000 0.00062 0.00088 0.00151 1.96007 A45 1.92090 0.00026 -0.00069 0.00088 0.00020 1.92110 A46 2.01997 0.00134 0.00240 0.00856 0.01096 2.03093 A47 2.01625 -0.00056 0.00080 -0.00441 -0.00362 2.01263 A48 1.92649 -0.00036 -0.00037 -0.00116 -0.00153 1.92495 A49 1.92540 0.00002 0.00046 -0.00037 0.00009 1.92549 A50 1.86703 0.00023 -0.00007 0.00025 0.00018 1.86720 A51 1.93314 0.00010 -0.00073 0.00188 0.00115 1.93429 A52 1.88544 0.00010 0.00088 -0.00057 0.00031 1.88574 A53 1.92486 -0.00008 -0.00014 -0.00010 -0.00023 1.92462 A54 1.83833 -0.00001 -0.00052 0.00085 0.00033 1.83866 A55 2.04529 0.00052 0.00023 0.00184 0.00207 2.04735 A56 1.96600 -0.00013 0.00115 0.00310 0.00426 1.97026 A57 1.89081 -0.00104 -0.00145 -0.00281 -0.00426 1.88654 A58 1.93669 0.00044 0.00031 -0.00174 -0.00143 1.93526 A59 1.91799 0.00034 0.00016 0.00085 0.00096 1.91895 A60 1.82883 -0.00094 -0.00003 -0.00081 -0.00082 1.82801 A61 1.92331 0.00142 -0.00008 0.00158 0.00152 1.92483 A62 1.96445 0.00007 -0.00046 -0.00007 -0.00053 1.96392 A63 1.93057 0.00123 0.00111 -0.00236 -0.00124 1.92933 A64 1.84447 -0.00055 -0.00040 -0.00052 -0.00092 1.84355 A65 1.99829 -0.00191 -0.00079 0.00280 0.00200 2.00030 A66 1.84743 0.00056 0.00047 -0.00047 0.00000 1.84744 A67 1.86711 0.00071 0.00008 0.00050 0.00058 1.86768 A68 1.93011 -0.00034 -0.00010 -0.00058 -0.00068 1.92943 A69 1.89088 0.00020 0.00028 -0.00093 -0.00066 1.89022 A70 1.88034 0.00002 -0.00024 0.00044 0.00020 1.88054 A71 1.95788 -0.00008 0.00037 -0.00058 -0.00020 1.95768 A72 1.87420 0.00026 -0.00012 0.00062 0.00049 1.87469 A73 1.92914 -0.00007 -0.00022 0.00111 0.00088 1.93002 A74 1.84345 0.00002 -0.00031 0.00063 0.00032 1.84377 A75 1.85605 -0.00029 -0.00037 -0.00118 -0.00154 1.85450 A76 1.93112 0.00028 0.00035 0.00106 0.00142 1.93253 A77 1.91011 -0.00004 0.00006 0.00005 0.00011 1.91022 A78 1.93710 0.00005 0.00010 -0.00077 -0.00068 1.93642 A79 1.89779 0.00010 0.00028 0.00119 0.00147 1.89926 A80 1.92992 -0.00011 -0.00041 -0.00037 -0.00077 1.92915 A81 2.00734 0.00073 0.00002 0.00447 0.00444 2.01178 A82 1.89506 -0.00095 -0.00020 -0.00526 -0.00553 1.88954 A83 1.91937 0.00033 0.00024 -0.00075 -0.00048 1.91890 A84 1.86434 0.00023 -0.00042 0.00358 0.00316 1.86750 A85 1.95690 0.00039 0.00013 0.00025 0.00039 1.95729 A86 1.89614 0.00013 0.00002 0.00229 0.00234 1.89848 A87 1.92931 -0.00015 0.00020 -0.00002 0.00017 1.92948 A88 1.87556 0.00062 -0.00013 -0.00006 -0.00019 1.87537 A89 1.93814 -0.00007 -0.00026 0.00267 0.00240 1.94054 A90 1.95563 -0.00023 -0.00025 0.00057 0.00033 1.95596 A91 1.86459 -0.00003 0.00059 -0.00332 -0.00272 1.86186 A92 1.91157 -0.00040 0.00010 -0.00009 0.00001 1.91157 A93 1.91558 0.00013 -0.00002 0.00001 -0.00001 1.91557 A94 1.88956 0.00339 0.00026 -0.00533 -0.00508 1.88448 A95 1.91592 -0.00040 0.00038 0.00065 0.00102 1.91694 A96 1.91680 -0.00108 -0.00086 0.00232 0.00145 1.91825 A97 1.95240 -0.00144 -0.00048 0.00150 0.00103 1.95343 A98 1.90679 -0.00085 0.00052 0.00070 0.00123 1.90802 A99 1.88237 0.00032 0.00016 0.00027 0.00043 1.88280 A100 1.84301 0.00004 -0.00016 0.00121 0.00106 1.84406 A101 1.92621 -0.00008 0.00002 0.00126 0.00128 1.92749 A102 1.98798 0.00058 0.00007 -0.00044 -0.00038 1.98761 A103 1.88946 -0.00021 -0.00024 -0.00051 -0.00076 1.88870 A104 1.86317 -0.00014 0.00005 0.00023 0.00028 1.86345 A105 1.90639 0.00010 0.00005 -0.00036 -0.00031 1.90609 A106 1.88923 -0.00025 0.00006 -0.00020 -0.00013 1.88909 A107 1.92580 0.00002 0.00003 -0.00217 -0.00215 1.92365 A108 1.96222 -0.00004 -0.00042 0.00047 0.00005 1.96227 A109 1.88363 0.00003 0.00069 -0.00036 0.00033 1.88396 A110 1.95253 0.00001 -0.00001 0.00103 0.00103 1.95355 A111 1.90208 -0.00002 -0.00042 0.00068 0.00027 1.90234 A112 1.83326 -0.00000 0.00016 0.00046 0.00062 1.83388 A113 1.90930 0.00012 0.00075 0.00120 0.00191 1.91121 A114 1.87610 -0.00044 -0.00053 -0.00143 -0.00194 1.87416 A115 1.92663 -0.00000 -0.00057 -0.00062 -0.00120 1.92543 A116 1.93912 0.00077 -0.00008 -0.00212 -0.00219 1.93693 A117 1.90421 -0.00020 0.00109 0.00208 0.00318 1.90739 A118 1.90852 -0.00025 -0.00069 0.00082 0.00012 1.90864 A119 1.91314 0.00003 -0.00118 -0.00525 -0.00648 1.90666 A120 1.92187 0.00062 0.00105 0.00471 0.00579 1.92765 A121 1.89552 -0.00008 0.00050 -0.00265 -0.00215 1.89337 A122 1.97911 -0.00053 -0.00008 0.00216 0.00212 1.98122 A123 1.91023 0.00011 0.00094 0.00073 0.00165 1.91188 A124 1.84127 -0.00015 -0.00118 0.00033 -0.00086 1.84042 A125 1.84228 0.00003 -0.00002 -0.00085 -0.00087 1.84141 A126 1.90106 -0.00000 0.00020 -0.00039 -0.00019 1.90087 A127 1.94632 -0.00111 0.00137 0.00495 0.00633 1.95264 A128 2.01787 0.00007 0.00023 0.00006 0.00028 2.01815 A129 1.90563 0.00093 -0.00000 0.00049 0.00049 1.90612 A130 1.87340 -0.00022 0.00016 -0.00045 -0.00029 1.87311 A131 1.89921 -0.00023 0.00002 0.00062 0.00064 1.89984 A132 1.94554 -0.00033 -0.00038 0.00032 -0.00006 1.94548 A133 1.95769 -0.00026 0.00033 -0.00078 -0.00045 1.95724 A134 1.87995 0.00009 -0.00013 -0.00018 -0.00032 1.87963 A135 1.92270 -0.00006 0.00026 -0.00164 -0.00138 1.92131 A136 1.97657 0.00012 -0.00155 0.00330 0.00176 1.97833 A137 1.89562 0.00003 0.00026 0.00038 0.00064 1.89625 A138 1.94337 -0.00007 0.00073 -0.00047 0.00026 1.94363 A139 1.87002 0.00006 -0.00068 0.00110 0.00042 1.87044 A140 1.85051 -0.00008 0.00103 -0.00276 -0.00173 1.84878 A141 1.88605 -0.00002 0.00023 0.00039 0.00061 1.88666 A142 1.87200 -0.00010 0.00096 -0.00003 0.00087 1.87287 A143 1.98596 -0.00084 -0.00133 0.00618 0.00488 1.99084 A144 1.87252 0.00050 -0.00034 -0.00039 -0.00072 1.87180 A145 1.98307 0.00086 0.00073 -0.00061 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0.01601 1.19451 D232 -1.03654 0.00033 -0.00061 0.01763 0.01703 -1.01951 D233 1.17382 -0.00023 -0.00108 0.02523 0.02416 1.19798 D234 -3.05421 -0.00004 -0.00032 0.01768 0.01737 -3.03684 D235 1.70368 -0.00008 -0.00750 0.02652 0.01901 1.72269 D236 -0.44705 -0.00021 -0.00669 0.02825 0.02157 -0.42548 D237 -2.53731 0.00005 -0.00703 0.02592 0.01890 -2.51841 D238 -1.00913 0.00008 0.00109 0.00084 0.00194 -1.00719 D239 1.07862 -0.00001 0.00222 -0.00154 0.00068 1.07930 D240 -3.09981 0.00003 0.00169 0.00029 0.00198 -3.09783 D241 3.04053 0.00004 0.00701 -0.00022 0.00679 3.04732 D242 0.97373 -0.00008 0.00704 -0.00017 0.00687 0.98060 D243 -1.13608 0.00022 0.00725 0.00038 0.00763 -1.12844 D244 0.94185 -0.00002 -0.00091 0.00549 0.00457 0.94642 D245 -1.21928 -0.00000 -0.00156 0.00664 0.00508 -1.21421 D246 2.98018 0.00002 -0.00173 0.00658 0.00485 2.98503 D247 -3.13330 0.00003 -0.00219 0.00821 0.00601 -3.12729 D248 0.98875 0.00006 -0.00284 0.00936 0.00652 0.99527 D249 -1.09497 0.00008 -0.00301 0.00930 0.00629 -1.08868 D250 -1.11716 -0.00006 -0.00097 0.00529 0.00432 -1.11284 D251 3.00489 -0.00004 -0.00162 0.00644 0.00482 3.00972 D252 0.92117 -0.00002 -0.00179 0.00639 0.00459 0.92576 D253 1.26901 -0.00006 0.01370 -0.02754 -0.01384 1.25517 D254 -0.90913 -0.00002 0.01397 -0.02753 -0.01356 -0.92269 D255 -2.93725 -0.00001 0.01381 -0.02700 -0.01319 -2.95044 D256 1.61118 -0.00051 0.01172 -0.06642 -0.05471 1.55648 D257 -0.53795 -0.00040 0.01091 -0.07088 -0.05996 -0.59791 D258 -2.61726 -0.00044 0.01098 -0.06748 -0.05650 -2.67376 D259 -2.95723 -0.00006 -0.00028 0.01283 0.01255 -2.94468 D260 -0.86279 -0.00013 -0.00046 0.01329 0.01283 -0.84996 D261 1.24865 -0.00001 -0.00015 0.01271 0.01256 1.26122 D262 1.12308 -0.00000 -0.00248 0.00947 0.00698 1.13007 D263 -3.00932 0.00004 -0.00166 0.00764 0.00598 -3.00334 D264 -0.92828 -0.00000 -0.00161 0.00733 0.00573 -0.92255 Item Value Threshold Converged? Maximum Force 0.008493 0.002500 NO RMS Force 0.000818 0.001667 YES Maximum Displacement 0.217480 0.010000 NO RMS Displacement 0.043355 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087261 0.683660 1.583724 2 6 0 -0.684830 -0.658896 1.475654 3 8 0 0.833975 0.749199 0.357860 4 6 0 -0.828285 1.906557 1.753023 5 8 0 -1.938587 -0.704244 2.181989 6 6 0 0.057658 -1.841963 2.102775 7 6 0 1.816908 1.729177 0.229587 8 6 0 -2.076552 1.641023 2.594034 9 8 0 -0.072282 2.956875 2.366392 10 6 0 -2.798018 0.400856 2.084055 11 8 0 1.388054 -1.955232 1.616441 12 8 0 2.826191 1.123600 -0.580215 13 6 0 1.299070 3.043581 -0.421670 14 8 0 -2.902635 2.802849 2.594854 15 8 0 -3.204326 0.708882 0.756511 16 6 0 1.773554 -3.216298 1.149697 17 6 0 4.024782 1.899366 -0.751266 18 6 0 2.415311 3.713466 -1.223998 19 8 0 0.171594 2.774667 -1.249558 20 6 0 -4.019938 -0.258250 0.075779 21 8 0 1.463629 -3.416049 -0.220370 22 6 0 3.286846 -3.365341 1.372052 23 6 0 3.774579 3.412425 -0.603843 24 6 0 5.147196 1.351977 0.127217 25 8 0 2.149263 5.106227 -1.280617 26 6 0 -3.730556 -0.084365 -1.429069 27 6 0 -5.509558 -0.024724 0.379927 28 6 0 2.120800 -2.518388 -1.137093 29 6 0 4.003581 -2.363800 0.470794 30 8 0 3.594873 -3.169361 2.736111 31 8 0 4.738282 4.169652 -1.340154 32 8 0 5.636782 0.160970 -0.477489 33 8 0 -4.616130 -0.909155 -2.210093 34 6 0 -2.310635 -0.460641 -1.831418 35 6 0 -6.382301 -0.903843 -0.531576 36 8 0 -5.819276 -0.214546 1.757077 37 6 0 3.656855 -2.661349 -0.989578 38 6 0 1.672882 -2.892080 -2.536171 39 8 0 5.424374 -2.369444 0.739114 40 6 0 -5.985302 -0.698375 -1.998198 41 8 0 -2.015741 -1.756759 -1.342723 42 8 0 -7.768893 -0.705345 -0.340775 43 8 0 4.397743 -1.894628 -1.914448 44 8 0 0.327481 -2.445158 -2.742315 45 8 0 -6.406476 0.617979 -2.331169 46 1 0 0.782517 0.661178 2.436483 47 1 0 -0.863981 -0.859457 0.417840 48 1 0 -1.152190 2.206772 0.749307 49 1 0 -0.518971 -2.749859 1.893134 50 1 0 0.092899 -1.700224 3.191362 51 1 0 2.233150 1.981221 1.219326 52 1 0 -1.789655 1.466635 3.635889 53 1 0 -0.723404 3.655752 2.555223 54 1 0 -3.668090 0.147912 2.692991 55 1 0 1.017728 3.716885 0.396205 56 1 0 -3.371344 2.786384 1.741629 57 1 0 1.232162 -4.010079 1.676574 58 1 0 4.329471 1.746339 -1.793435 59 1 0 2.410419 3.276715 -2.235633 60 1 0 -0.082988 3.630772 -1.631515 61 1 0 -3.719384 -1.267098 0.379194 62 1 0 3.560379 -4.386795 1.055965 63 1 0 3.777026 3.731301 0.449732 64 1 0 4.770892 1.171317 1.143037 65 1 0 5.964114 2.088994 0.195074 66 1 0 2.940918 5.508787 -1.677248 67 1 0 -3.894112 0.970664 -1.690751 68 1 0 -5.733874 1.029677 0.179932 69 1 0 1.831662 -1.480998 -0.927628 70 1 0 3.662152 -1.357795 0.730179 71 1 0 4.561205 -3.068630 2.772480 72 1 0 5.534383 4.275371 -0.798971 73 1 0 5.791411 -0.545692 0.181606 74 1 0 -2.260645 -0.423440 -2.930807 75 1 0 -1.617884 0.297252 -1.439703 76 1 0 -6.192545 -1.958191 -0.288971 77 1 0 -5.969382 -1.162424 1.904603 78 1 0 3.909105 -3.713347 -1.201938 79 1 0 1.740707 -3.983184 -2.652268 80 1 0 2.348872 -2.410692 -3.252644 81 1 0 5.854861 -2.923369 0.066310 82 1 0 -6.490664 -1.435018 -2.633928 83 1 0 -1.135627 -2.020791 -1.680664 84 1 0 -7.968665 0.167472 -0.720384 85 1 0 4.566082 -1.004526 -1.538150 86 1 0 -0.005021 -2.841754 -3.560897 87 1 0 -6.284713 0.735467 -3.286551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0994171 0.0473108 0.0408566 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6937.9884594718 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33887949 A.U. after 11 cycles Convg = 0.3762D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009112276 RMS 0.000874576 Step number 129 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 3.08D-01 DXMaxT set to 8.63D-01 Eigenvalues --- 0.00179 0.00192 0.00215 0.00233 0.00298 Eigenvalues --- 0.00322 0.00355 0.00416 0.00444 0.00482 Eigenvalues --- 0.00547 0.00595 0.00651 0.00670 0.00709 Eigenvalues --- 0.00743 0.00757 0.00871 0.00983 0.01040 Eigenvalues --- 0.01057 0.01084 0.01190 0.01238 0.01282 Eigenvalues --- 0.01326 0.01394 0.01428 0.01488 0.01683 Eigenvalues --- 0.02230 0.02438 0.02587 0.02674 0.02899 Eigenvalues --- 0.02985 0.03020 0.03084 0.03250 0.03426 Eigenvalues --- 0.03462 0.03881 0.04193 0.04333 0.04375 Eigenvalues --- 0.04488 0.04546 0.04565 0.04602 0.04656 Eigenvalues --- 0.04668 0.04725 0.04833 0.04897 0.04941 Eigenvalues --- 0.04956 0.05005 0.05050 0.05120 0.05221 Eigenvalues --- 0.05268 0.05312 0.05347 0.05413 0.05555 Eigenvalues --- 0.05620 0.05706 0.05771 0.05858 0.05921 Eigenvalues --- 0.05943 0.06021 0.06070 0.06124 0.06251 Eigenvalues --- 0.06321 0.06335 0.06466 0.06511 0.06595 Eigenvalues --- 0.06734 0.06776 0.06822 0.06879 0.06956 Eigenvalues --- 0.07077 0.07110 0.07176 0.07281 0.07332 Eigenvalues --- 0.07406 0.07597 0.07652 0.07923 0.08090 Eigenvalues --- 0.08361 0.08602 0.08880 0.09049 0.09275 Eigenvalues --- 0.09747 0.10217 0.10446 0.10774 0.10847 Eigenvalues --- 0.11135 0.11229 0.11254 0.11469 0.11597 Eigenvalues --- 0.12048 0.12553 0.12855 0.13643 0.13786 Eigenvalues --- 0.13837 0.13877 0.14349 0.14956 0.15356 Eigenvalues --- 0.15845 0.15961 0.16004 0.16015 0.16075 Eigenvalues --- 0.16137 0.16146 0.16192 0.16198 0.16352 Eigenvalues --- 0.16501 0.16728 0.16832 0.17059 0.17225 Eigenvalues --- 0.17415 0.17840 0.18022 0.18385 0.18709 Eigenvalues --- 0.19017 0.19084 0.19426 0.19739 0.19973 Eigenvalues --- 0.20039 0.20129 0.20614 0.20688 0.21105 Eigenvalues --- 0.21625 0.22033 0.22244 0.22568 0.23089 Eigenvalues --- 0.23626 0.24507 0.24870 0.25608 0.26139 Eigenvalues --- 0.26185 0.26457 0.26631 0.26888 0.27013 Eigenvalues --- 0.27177 0.27445 0.27531 0.27676 0.27894 Eigenvalues --- 0.28035 0.28333 0.28488 0.28865 0.29072 Eigenvalues --- 0.30297 0.30673 0.31583 0.33824 0.33997 Eigenvalues --- 0.34089 0.34194 0.34228 0.34263 0.34273 Eigenvalues --- 0.34294 0.34309 0.34325 0.34367 0.34390 Eigenvalues --- 0.34423 0.34430 0.34435 0.34466 0.34498 Eigenvalues --- 0.34518 0.34548 0.34584 0.34610 0.34630 Eigenvalues --- 0.34649 0.34766 0.34801 0.34827 0.34858 Eigenvalues --- 0.34995 0.35412 0.35790 0.37082 0.37562 Eigenvalues --- 0.37804 0.38100 0.38478 0.38643 0.38911 Eigenvalues --- 0.39020 0.39130 0.39955 0.40111 0.40605 Eigenvalues --- 0.40983 0.41114 0.41135 0.41419 0.41720 Eigenvalues --- 0.41863 0.41986 0.42236 0.42519 0.43013 Eigenvalues --- 0.43236 0.44484 0.45790 0.46019 0.50083 Eigenvalues --- 0.51006 0.51050 0.51193 0.51239 0.51271 Eigenvalues --- 0.51342 0.51394 0.51427 0.51476 0.51510 Eigenvalues --- 0.51692 0.52078 0.52498 0.59479 0.63664 Eigenvalues --- 0.66965 0.87080 1.74958 4.61144 12.95187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.28351 0.88520 -0.02998 -0.00950 -0.20108 DIIS coeff's: 0.15627 -0.03712 -0.10797 0.19632 -0.15838 DIIS coeff's: 0.10006 -0.00518 -0.26686 0.39912 -0.32531 DIIS coeff's: 0.10044 0.02046 Cosine: 0.456 > 0.000 Length: 1.487 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01644846 RMS(Int)= 0.00011467 Iteration 2 RMS(Cart)= 0.00071703 RMS(Int)= 0.00001403 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001403 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93380 -0.00203 -0.00085 -0.00015 -0.00098 2.93282 R2 2.71531 -0.00039 0.00031 0.00010 0.00041 2.71572 R3 2.90451 -0.00051 0.00063 -0.00003 0.00060 2.90511 R4 2.07963 -0.00003 -0.00021 -0.00003 -0.00024 2.07939 R5 2.72073 -0.00032 -0.00020 -0.00006 -0.00024 2.72049 R6 2.89333 -0.00112 -0.00022 0.00004 -0.00018 2.89315 R7 2.06256 -0.00001 -0.00039 -0.00002 -0.00041 2.06215 R8 2.63410 -0.00095 -0.00031 0.00004 -0.00027 2.63382 R9 2.88824 0.00018 0.00014 0.00005 0.00018 2.88842 R10 2.70629 -0.00016 -0.00004 0.00004 0.00000 2.70629 R11 2.07224 -0.00004 -0.00011 -0.00007 -0.00018 2.07205 R12 2.65199 0.00011 0.00046 -0.00041 0.00005 2.65204 R13 2.68534 -0.00022 0.00113 -0.00023 0.00090 2.68624 R14 2.07072 -0.00004 -0.00034 0.00000 -0.00034 2.07038 R15 2.07556 0.00001 0.00019 0.00001 0.00020 2.07576 R16 2.69983 -0.00047 0.00007 0.00020 0.00027 2.70010 R17 2.93969 -0.00019 0.00090 -0.00010 0.00080 2.94050 R18 2.08416 -0.00004 -0.00009 -0.00010 -0.00020 2.08396 R19 2.87748 0.00111 0.00037 0.00022 0.00057 2.87805 R20 2.69394 -0.00005 -0.00004 -0.00007 -0.00011 2.69383 R21 2.06852 0.00001 0.00001 0.00004 0.00005 2.06857 R22 1.83998 -0.00004 -0.00011 -0.00007 -0.00019 1.83980 R23 2.68736 0.00001 -0.00075 0.00071 -0.00004 2.68732 R24 2.06301 -0.00004 0.00003 -0.00006 -0.00003 2.06298 R25 2.64342 -0.00128 -0.00075 0.00008 -0.00067 2.64275 R26 2.71733 -0.00140 0.00017 -0.00048 -0.00032 2.71701 R27 2.88978 0.00070 -0.00005 0.00006 0.00002 2.88980 R28 2.69173 -0.00005 0.00017 -0.00002 0.00014 2.69187 R29 2.07131 0.00012 0.00012 0.00016 0.00028 2.07159 R30 1.83989 -0.00002 -0.00007 0.00001 -0.00006 1.83983 R31 2.71487 -0.00015 0.00008 -0.00015 -0.00008 2.71480 R32 2.68117 -0.00014 0.00109 -0.00047 0.00063 2.68180 R33 2.90410 0.00007 -0.00148 0.00017 -0.00132 2.90278 R34 2.07077 0.00009 0.00007 0.00007 0.00014 2.07092 R35 2.91145 0.00028 -0.00064 -0.00002 -0.00067 2.91078 R36 2.88527 0.00061 0.00010 0.00028 0.00037 2.88565 R37 2.07213 0.00001 0.00002 0.00007 0.00009 2.07222 R38 2.88010 0.00048 -0.00034 -0.00010 -0.00043 2.87967 R39 2.68166 0.00003 0.00029 -0.00001 0.00028 2.68194 R40 2.08229 -0.00003 -0.00008 0.00001 -0.00007 2.08222 R41 1.83568 -0.00006 -0.00005 -0.00001 -0.00006 1.83562 R42 2.91444 0.00005 -0.00011 0.00006 -0.00005 2.91439 R43 2.90674 -0.00008 0.00045 -0.00022 0.00022 2.90697 R44 2.07024 0.00001 0.00000 0.00002 0.00002 2.07026 R45 2.72412 -0.00025 -0.00034 -0.00003 -0.00037 2.72376 R46 2.88396 0.00119 0.00012 -0.00007 0.00006 2.88402 R47 2.66843 0.00002 0.00014 0.00009 0.00023 2.66866 R48 2.08564 -0.00001 0.00013 -0.00006 0.00007 2.08572 R49 2.70189 0.00016 0.00029 -0.00004 0.00026 2.70215 R50 2.08017 0.00002 -0.00008 0.00008 0.00000 2.08017 R51 2.68837 0.00078 0.00067 0.00006 0.00073 2.68910 R52 2.07537 -0.00002 -0.00002 -0.00007 -0.00008 2.07529 R53 2.08312 0.00004 -0.00005 -0.00001 -0.00006 2.08306 R54 1.83808 -0.00002 -0.00001 0.00003 0.00002 1.83810 R55 2.72181 -0.00005 -0.00017 0.00010 -0.00007 2.72174 R56 2.87813 0.00018 0.00012 -0.00009 0.00003 2.87816 R57 2.07725 -0.00001 -0.00004 -0.00002 -0.00006 2.07719 R58 2.90635 -0.00008 0.00013 -0.00000 0.00013 2.90648 R59 2.69145 0.00009 -0.00031 0.00009 -0.00021 2.69123 R60 2.07188 0.00000 -0.00019 0.00011 -0.00008 2.07180 R61 2.92856 -0.00033 -0.00055 -0.00017 -0.00072 2.92785 R62 2.86448 -0.00009 -0.00025 0.00011 -0.00014 2.86433 R63 2.07324 0.00000 -0.00015 0.00002 -0.00014 2.07311 R64 2.89162 -0.00035 0.00008 0.00002 0.00009 2.89171 R65 2.73239 -0.00027 0.00109 -0.00006 0.00103 2.73342 R66 2.06655 0.00007 -0.00003 -0.00003 -0.00006 2.06649 R67 1.83728 -0.00004 -0.00005 -0.00005 -0.00010 1.83718 R68 1.83004 0.00001 -0.00014 0.00006 -0.00008 1.82997 R69 1.84931 -0.00025 -0.00001 0.00009 0.00008 1.84940 R70 2.64829 -0.00001 -0.00008 -0.00014 -0.00022 2.64807 R71 2.67629 0.00015 -0.00029 0.00015 -0.00015 2.67614 R72 2.08088 -0.00001 -0.00009 -0.00002 -0.00011 2.08077 R73 2.07676 0.00003 0.00025 -0.00007 0.00017 2.07693 R74 2.89739 -0.00000 0.00007 -0.00019 -0.00012 2.89727 R75 2.67144 0.00009 0.00009 -0.00001 0.00008 2.67151 R76 2.07570 -0.00001 0.00024 -0.00016 0.00008 2.07578 R77 1.83485 -0.00003 0.00014 -0.00008 0.00006 1.83491 R78 2.66723 0.00032 -0.00019 0.00043 0.00024 2.66747 R79 2.08336 -0.00001 0.00073 -0.00007 0.00067 2.08402 R80 2.70722 0.00025 0.00059 -0.00009 0.00050 2.70772 R81 2.07748 -0.00000 -0.00003 0.00003 0.00000 2.07749 R82 2.07184 0.00005 -0.00000 0.00009 0.00008 2.07193 R83 1.83685 0.00007 0.00010 0.00006 0.00017 1.83701 R84 2.68650 0.00007 -0.00001 0.00028 0.00027 2.68677 R85 2.07198 0.00000 0.00008 -0.00002 0.00007 2.07204 R86 1.85012 -0.00001 0.00005 -0.00019 -0.00015 1.84997 R87 1.83782 -0.00001 -0.00010 0.00005 -0.00004 1.83778 R88 1.85369 -0.00023 -0.00002 -0.00012 -0.00014 1.85355 R89 1.83013 -0.00003 -0.00010 0.00006 -0.00004 1.83009 R90 1.83351 -0.00000 0.00008 -0.00002 0.00006 1.83357 A1 1.81162 -0.00275 -0.00189 0.00091 -0.00101 1.81061 A2 1.98174 0.00074 -0.00182 -0.00028 -0.00206 1.97968 A3 1.92886 -0.00058 0.00241 -0.00051 0.00189 1.93076 A4 1.94684 0.00248 -0.00086 -0.00004 -0.00092 1.94591 A5 1.91103 -0.00050 0.00058 -0.00018 0.00042 1.91145 A6 1.88307 0.00050 0.00158 0.00009 0.00166 1.88473 A7 2.01104 0.00048 -0.00042 -0.00028 -0.00071 2.01033 A8 1.98070 -0.00462 0.00506 0.00036 0.00540 1.98610 A9 1.88389 0.00088 -0.00236 -0.00048 -0.00283 1.88106 A10 1.76911 0.00342 0.00018 0.00020 0.00031 1.76942 A11 1.90366 -0.00040 0.00029 0.00006 0.00035 1.90401 A12 1.91195 0.00036 -0.00276 0.00020 -0.00253 1.90942 A13 2.06808 0.00355 0.00126 -0.00003 0.00123 2.06931 A14 1.99202 -0.00051 0.00128 0.00025 0.00154 1.99356 A15 1.89257 0.00033 -0.00019 -0.00005 -0.00025 1.89232 A16 1.86811 -0.00004 -0.00050 -0.00010 -0.00060 1.86751 A17 1.89957 0.00049 0.00042 -0.00001 0.00041 1.89998 A18 1.88597 -0.00022 -0.00085 -0.00009 -0.00093 1.88504 A19 1.92535 -0.00007 -0.00020 -0.00001 -0.00021 1.92514 A20 2.06491 -0.00087 -0.00210 -0.00095 -0.00301 2.06190 A21 1.95565 -0.00911 -0.00349 0.00055 -0.00294 1.95271 A22 1.88248 0.00207 -0.00057 -0.00001 -0.00059 1.88189 A23 1.89843 0.00251 0.00080 -0.00048 0.00033 1.89876 A24 1.94030 0.00324 -0.00006 0.00010 0.00004 1.94033 A25 1.89595 0.00229 0.00190 -0.00027 0.00164 1.89758 A26 1.88959 -0.00078 0.00158 0.00009 0.00166 1.89126 A27 1.82587 -0.00255 -0.00074 0.00022 -0.00050 1.82537 A28 1.97994 0.00291 -0.00059 -0.00016 -0.00072 1.97922 A29 1.92220 -0.00070 -0.00001 -0.00041 -0.00044 1.92177 A30 1.93479 0.00051 0.00093 0.00028 0.00115 1.93594 A31 1.91656 -0.00009 0.00030 0.00009 0.00040 1.91696 A32 1.88413 -0.00016 0.00013 -0.00000 0.00013 1.88426 A33 1.92216 -0.00018 0.00074 -0.00004 0.00069 1.92285 A34 1.90921 -0.00018 0.00040 0.00021 0.00062 1.90983 A35 1.91490 0.00029 -0.00017 0.00011 -0.00006 1.91485 A36 1.97078 0.00028 -0.00021 0.00012 -0.00009 1.97069 A37 1.88936 -0.00013 -0.00051 -0.00020 -0.00071 1.88866 A38 1.85581 -0.00007 -0.00030 -0.00022 -0.00052 1.85529 A39 1.83016 -0.00012 0.00065 -0.00003 0.00062 1.83078 A40 1.90479 -0.00008 -0.00052 0.00027 -0.00025 1.90454 A41 1.99400 -0.00031 0.00004 -0.00052 -0.00048 1.99351 A42 1.84077 -0.00003 0.00001 0.00030 0.00032 1.84108 A43 1.84586 0.00042 0.00138 0.00010 0.00149 1.84735 A44 1.96007 -0.00013 -0.00095 0.00013 -0.00082 1.95924 A45 1.92110 0.00010 -0.00004 -0.00028 -0.00033 1.92077 A46 2.03093 0.00807 -0.00458 -0.00011 -0.00470 2.02623 A47 2.01263 0.00057 0.00260 0.00085 0.00331 2.01594 A48 1.92495 -0.00070 0.00124 0.00013 0.00130 1.92625 A49 1.92549 0.00044 -0.00007 0.00018 0.00013 1.92561 A50 1.86720 0.00003 -0.00007 -0.00020 -0.00025 1.86695 A51 1.93429 -0.00009 -0.00042 -0.00052 -0.00092 1.93337 A52 1.88574 0.00046 -0.00078 0.00057 -0.00020 1.88555 A53 1.92462 -0.00014 0.00011 -0.00013 -0.00003 1.92459 A54 1.83866 -0.00015 -0.00029 -0.00016 -0.00045 1.83821 A55 2.04735 -0.00026 -0.00059 -0.00036 -0.00094 2.04641 A56 1.97026 -0.00024 -0.00248 0.00014 -0.00234 1.96791 A57 1.88654 -0.00213 0.00188 0.00005 0.00193 1.88847 A58 1.93526 0.00135 0.00127 -0.00023 0.00104 1.93630 A59 1.91895 0.00067 -0.00109 0.00005 -0.00103 1.91792 A60 1.82801 -0.00041 0.00066 0.00018 0.00083 1.82884 A61 1.92483 0.00091 -0.00032 -0.00020 -0.00052 1.92431 A62 1.96392 -0.00014 0.00050 0.00001 0.00041 1.96433 A63 1.92933 -0.00065 0.00038 0.00020 0.00063 1.92996 A64 1.84355 0.00011 0.00053 0.00023 0.00077 1.84432 A65 2.00030 0.00051 -0.00128 -0.00029 -0.00154 1.99876 A66 1.84744 0.00017 -0.00001 0.00007 0.00007 1.84750 A67 1.86768 0.00003 0.00000 -0.00020 -0.00022 1.86747 A68 1.92943 0.00025 0.00017 0.00026 0.00037 1.92980 A69 1.89022 -0.00000 0.00022 0.00007 0.00033 1.89055 A70 1.88054 -0.00012 0.00019 -0.00026 -0.00008 1.88047 A71 1.95768 0.00005 0.00005 0.00003 0.00010 1.95777 A72 1.87469 -0.00019 -0.00007 -0.00001 -0.00007 1.87462 A73 1.93002 0.00001 -0.00055 -0.00010 -0.00066 1.92936 A74 1.84377 -0.00004 -0.00032 0.00005 -0.00027 1.84351 A75 1.85450 -0.00007 0.00052 0.00027 0.00079 1.85530 A76 1.93253 0.00002 -0.00061 -0.00003 -0.00063 1.93191 A77 1.91022 0.00003 -0.00011 0.00016 0.00005 1.91027 A78 1.93642 0.00010 0.00049 -0.00043 0.00006 1.93648 A79 1.89926 -0.00011 -0.00073 0.00021 -0.00051 1.89875 A80 1.92915 0.00003 0.00041 -0.00016 0.00025 1.92940 A81 2.01178 -0.00020 -0.00292 -0.00017 -0.00308 2.00870 A82 1.88954 -0.00077 0.00277 -0.00023 0.00255 1.89208 A83 1.91890 0.00040 0.00053 -0.00026 0.00027 1.91917 A84 1.86750 0.00004 -0.00178 0.00007 -0.00171 1.86579 A85 1.95729 -0.00003 -0.00053 0.00033 -0.00020 1.95709 A86 1.89848 0.00049 -0.00096 0.00007 -0.00090 1.89758 A87 1.92948 -0.00014 -0.00005 0.00001 -0.00004 1.92944 A88 1.87537 -0.00006 0.00015 0.00007 0.00016 1.87552 A89 1.94054 -0.00001 -0.00093 0.00036 -0.00053 1.94001 A90 1.95596 -0.00003 -0.00013 -0.00028 -0.00041 1.95555 A91 1.86186 0.00027 0.00128 -0.00042 0.00088 1.86274 A92 1.91157 -0.00015 -0.00026 0.00013 -0.00012 1.91146 A93 1.91557 -0.00001 -0.00003 0.00014 0.00009 1.91566 A94 1.88448 0.00135 0.00266 0.00092 0.00359 1.88807 A95 1.91694 -0.00036 -0.00098 0.00015 -0.00084 1.91611 A96 1.91825 -0.00026 -0.00017 -0.00025 -0.00041 1.91784 A97 1.95343 -0.00078 -0.00080 -0.00001 -0.00082 1.95261 A98 1.90802 -0.00008 -0.00060 -0.00059 -0.00119 1.90683 A99 1.88280 0.00013 -0.00013 -0.00024 -0.00037 1.88243 A100 1.84406 0.00000 -0.00039 0.00006 -0.00033 1.84373 A101 1.92749 -0.00005 -0.00087 0.00021 -0.00066 1.92682 A102 1.98761 0.00017 -0.00004 0.00088 0.00083 1.98844 A103 1.88870 -0.00006 0.00049 -0.00033 0.00016 1.88887 A104 1.86345 -0.00006 -0.00007 -0.00015 -0.00021 1.86323 A105 1.90609 0.00004 0.00021 -0.00015 0.00007 1.90615 A106 1.88909 -0.00004 0.00030 -0.00050 -0.00020 1.88889 A107 1.92365 -0.00004 0.00111 -0.00034 0.00076 1.92441 A108 1.96227 0.00006 0.00012 -0.00024 -0.00012 1.96215 A109 1.88396 -0.00001 -0.00013 -0.00012 -0.00025 1.88371 A110 1.95355 -0.00004 -0.00075 0.00034 -0.00041 1.95315 A111 1.90234 0.00001 -0.00001 -0.00002 -0.00002 1.90233 A112 1.83388 0.00002 -0.00041 0.00041 -0.00001 1.83387 A113 1.91121 0.00043 -0.00046 -0.00029 -0.00073 1.91048 A114 1.87416 -0.00024 0.00096 -0.00019 0.00077 1.87493 A115 1.92543 -0.00021 0.00058 -0.00026 0.00031 1.92574 A116 1.93693 0.00040 0.00107 0.00067 0.00174 1.93866 A117 1.90739 -0.00033 -0.00222 0.00067 -0.00155 1.90584 A118 1.90864 -0.00004 0.00014 -0.00062 -0.00048 1.90816 A119 1.90666 0.00022 0.00392 -0.00037 0.00355 1.91020 A120 1.92765 0.00063 -0.00295 0.00001 -0.00294 1.92472 A121 1.89337 -0.00018 0.00131 -0.00016 0.00117 1.89454 A122 1.98122 -0.00054 -0.00106 -0.00026 -0.00131 1.97991 A123 1.91188 -0.00007 -0.00121 0.00018 -0.00102 1.91085 A124 1.84042 -0.00008 -0.00010 0.00063 0.00053 1.84094 A125 1.84141 0.00007 0.00028 0.00023 0.00051 1.84192 A126 1.90087 0.00013 0.00027 0.00008 0.00035 1.90122 A127 1.95264 -0.00076 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0.00023 -0.01096 0.00066 -0.01029 -1.02980 D233 1.19798 -0.00018 -0.01638 0.00079 -0.01558 1.18239 D234 -3.03684 -0.00007 -0.01155 0.00052 -0.01102 -3.04786 D235 1.72269 0.00017 -0.01882 0.00591 -0.01291 1.70979 D236 -0.42548 -0.00021 -0.02094 0.00658 -0.01437 -0.43985 D237 -2.51841 0.00023 -0.01879 0.00608 -0.01271 -2.53112 D238 -1.00719 -0.00000 -0.00130 0.00123 -0.00007 -1.00726 D239 1.07930 0.00008 -0.00023 0.00071 0.00049 1.07979 D240 -3.09783 -0.00001 -0.00114 0.00082 -0.00032 -3.09815 D241 3.04732 -0.00007 -0.00677 -0.00087 -0.00764 3.03968 D242 0.98060 -0.00005 -0.00695 -0.00073 -0.00768 0.97293 D243 -1.12844 0.00002 -0.00737 -0.00044 -0.00780 -1.13624 D244 0.94642 0.00001 -0.00269 0.00010 -0.00259 0.94383 D245 -1.21421 -0.00000 -0.00316 0.00035 -0.00281 -1.21701 D246 2.98503 0.00002 -0.00306 0.00068 -0.00239 2.98264 D247 -3.12729 -0.00006 -0.00361 0.00030 -0.00330 -3.13059 D248 0.99527 -0.00007 -0.00407 0.00055 -0.00352 0.99175 D249 -1.08868 -0.00005 -0.00398 0.00088 -0.00310 -1.09178 D250 -1.11284 0.00001 -0.00237 -0.00035 -0.00272 -1.11557 D251 3.00972 -0.00001 -0.00284 -0.00011 -0.00294 3.00677 D252 0.92576 0.00001 -0.00274 0.00022 -0.00252 0.92324 D253 1.25517 0.00003 0.00829 -0.00351 0.00477 1.25994 D254 -0.92269 0.00004 0.00804 -0.00331 0.00473 -0.91796 D255 -2.95044 0.00000 0.00770 -0.00324 0.00447 -2.94598 D256 1.55648 -0.00024 0.04085 0.00091 0.04175 1.59823 D257 -0.59791 0.00010 0.04461 0.00071 0.04531 -0.55261 D258 -2.67376 0.00006 0.04216 0.00094 0.04312 -2.63064 D259 -2.94468 -0.00006 -0.01071 -0.00791 -0.01862 -2.96329 D260 -0.84996 -0.00010 -0.01108 -0.00790 -0.01898 -0.86894 D261 1.26122 -0.00003 -0.01082 -0.00785 -0.01867 1.24255 D262 1.13007 -0.00006 -0.00561 -0.00068 -0.00628 1.12379 D263 -3.00334 -0.00000 -0.00483 -0.00072 -0.00556 -3.00890 D264 -0.92255 0.00001 -0.00466 -0.00099 -0.00565 -0.92820 Item Value Threshold Converged? Maximum Force 0.009112 0.002500 NO RMS Force 0.000875 0.001667 YES Maximum Displacement 0.117001 0.010000 NO RMS Displacement 0.016264 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087784 0.680125 1.586297 2 6 0 -0.692424 -0.656711 1.473195 3 8 0 0.836346 0.743176 0.361173 4 6 0 -0.823112 1.907165 1.753575 5 8 0 -1.943216 -0.698096 2.184751 6 6 0 0.041731 -1.853875 2.082896 7 6 0 1.818759 1.723111 0.230188 8 6 0 -2.076033 1.648704 2.590029 9 8 0 -0.063712 2.954069 2.368587 10 6 0 -2.799942 0.408713 2.082189 11 8 0 1.379832 -1.950153 1.612930 12 8 0 2.828145 1.114949 -0.577799 13 6 0 1.299046 3.035621 -0.424405 14 8 0 -2.898545 2.812975 2.584075 15 8 0 -3.204336 0.712244 0.753049 16 6 0 1.786184 -3.212124 1.167888 17 6 0 4.023731 1.891645 -0.763610 18 6 0 2.411961 3.704283 -1.232375 19 8 0 0.169561 2.763950 -1.248778 20 6 0 -4.022843 -0.255817 0.077218 21 8 0 1.480543 -3.436509 -0.199671 22 6 0 3.300877 -3.335081 1.391821 23 6 0 3.773831 3.404556 -0.617882 24 6 0 5.156292 1.349774 0.105566 25 8 0 2.145610 5.097055 -1.290942 26 6 0 -3.730924 -0.093874 -1.428446 27 6 0 -5.511843 -0.013412 0.378030 28 6 0 2.120223 -2.535140 -1.124783 29 6 0 4.006024 -2.339818 0.474557 30 8 0 3.606584 -3.113411 2.752594 31 8 0 4.735145 4.160136 -1.359253 32 8 0 5.647893 0.158441 -0.497770 33 8 0 -4.618777 -0.921493 -2.203804 34 6 0 -2.312142 -0.477996 -1.827450 35 6 0 -6.388571 -0.893423 -0.528890 36 8 0 -5.824053 -0.193590 1.755795 37 6 0 3.658341 -2.654682 -0.982002 38 6 0 1.670575 -2.921846 -2.519681 39 8 0 5.428174 -2.335331 0.738616 40 6 0 -5.987243 -0.702725 -1.996263 41 8 0 -2.022098 -1.771766 -1.329935 42 8 0 -7.774012 -0.682567 -0.342742 43 8 0 4.380177 -1.880064 -1.915510 44 8 0 0.320051 -2.488122 -2.722334 45 8 0 -6.401732 0.612548 -2.342244 46 1 0 0.781497 0.652997 2.440012 47 1 0 -0.877611 -0.845849 0.414542 48 1 0 -1.142551 2.208643 0.748913 49 1 0 -0.529099 -2.756780 1.839482 50 1 0 0.059033 -1.739438 3.175226 51 1 0 2.234418 1.977885 1.219357 52 1 0 -1.794246 1.476938 3.633739 53 1 0 -0.711392 3.656583 2.555242 54 1 0 -3.671332 0.160227 2.691046 55 1 0 1.019489 3.711478 0.392174 56 1 0 -3.364791 2.794213 1.729586 57 1 0 1.257305 -4.006478 1.706633 58 1 0 4.318723 1.735991 -1.808227 59 1 0 2.402777 3.265997 -2.243277 60 1 0 -0.090251 3.620094 -1.627032 61 1 0 -3.727040 -1.263965 0.387586 62 1 0 3.587602 -4.357852 1.091971 63 1 0 3.780680 3.724891 0.435231 64 1 0 4.789444 1.170838 1.125095 65 1 0 5.970785 2.090187 0.164523 66 1 0 2.935746 5.498478 -1.691752 67 1 0 -3.890598 0.959686 -1.698194 68 1 0 -5.730568 1.040886 0.171637 69 1 0 1.818234 -1.500625 -0.919651 70 1 0 3.659959 -1.332575 0.722617 71 1 0 4.571908 -3.003612 2.788047 72 1 0 5.531060 4.272073 -0.819118 73 1 0 5.790937 -0.549640 0.162480 74 1 0 -2.261433 -0.448358 -2.926979 75 1 0 -1.617061 0.280306 -1.440427 76 1 0 -6.206931 -1.947142 -0.277307 77 1 0 -5.969358 -1.141077 1.910655 78 1 0 3.925831 -3.704817 -1.186619 79 1 0 1.747613 -4.013025 -2.629148 80 1 0 2.339014 -2.438841 -3.242192 81 1 0 5.857501 -2.904771 0.078005 82 1 0 -6.494697 -1.442490 -2.626740 83 1 0 -1.145878 -2.043649 -1.671524 84 1 0 -7.967432 0.186722 -0.733511 85 1 0 4.569490 -0.997799 -1.531004 86 1 0 -0.006872 -2.879148 -3.545802 87 1 0 -6.272246 0.722260 -3.297568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0996551 0.0472791 0.0408630 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6939.5112718617 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33886957 A.U. after 10 cycles Convg = 0.4103D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005781934 RMS 0.000504759 Step number 130 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.29D+00 RLast= 1.70D-01 DXMaxT set to 4.31D-01 Eigenvalues --- 0.00178 0.00204 0.00218 0.00243 0.00296 Eigenvalues --- 0.00336 0.00361 0.00417 0.00448 0.00473 Eigenvalues --- 0.00545 0.00591 0.00652 0.00665 0.00690 Eigenvalues --- 0.00743 0.00758 0.00872 0.00969 0.01040 Eigenvalues --- 0.01054 0.01077 0.01191 0.01230 0.01278 Eigenvalues --- 0.01326 0.01395 0.01428 0.01484 0.01657 Eigenvalues --- 0.02209 0.02440 0.02581 0.02652 0.02892 Eigenvalues --- 0.02990 0.03018 0.03079 0.03251 0.03403 Eigenvalues --- 0.03451 0.03884 0.04186 0.04335 0.04375 Eigenvalues --- 0.04492 0.04543 0.04564 0.04599 0.04656 Eigenvalues --- 0.04668 0.04729 0.04832 0.04898 0.04938 Eigenvalues --- 0.04948 0.05000 0.05041 0.05119 0.05212 Eigenvalues --- 0.05266 0.05314 0.05345 0.05409 0.05561 Eigenvalues --- 0.05611 0.05701 0.05756 0.05853 0.05920 Eigenvalues --- 0.05939 0.06019 0.06068 0.06130 0.06242 Eigenvalues --- 0.06324 0.06335 0.06469 0.06521 0.06601 Eigenvalues --- 0.06738 0.06783 0.06816 0.06887 0.06962 Eigenvalues --- 0.07080 0.07123 0.07178 0.07247 0.07341 Eigenvalues --- 0.07409 0.07589 0.07653 0.07908 0.08095 Eigenvalues --- 0.08398 0.08600 0.08868 0.09052 0.09295 Eigenvalues --- 0.09762 0.10228 0.10461 0.10773 0.10846 Eigenvalues --- 0.11128 0.11213 0.11250 0.11464 0.11573 Eigenvalues --- 0.11997 0.12565 0.12796 0.13630 0.13781 Eigenvalues --- 0.13813 0.13865 0.14346 0.14933 0.15367 Eigenvalues --- 0.15846 0.15958 0.16004 0.16012 0.16072 Eigenvalues --- 0.16132 0.16142 0.16195 0.16200 0.16366 Eigenvalues --- 0.16485 0.16734 0.16834 0.17060 0.17238 Eigenvalues --- 0.17410 0.17831 0.18027 0.18397 0.18692 Eigenvalues --- 0.19035 0.19070 0.19446 0.19704 0.19960 Eigenvalues --- 0.20035 0.20112 0.20590 0.20660 0.21232 Eigenvalues --- 0.21537 0.22084 0.22278 0.22596 0.23123 Eigenvalues --- 0.23648 0.24508 0.24837 0.25610 0.26128 Eigenvalues --- 0.26183 0.26420 0.26639 0.26894 0.27000 Eigenvalues --- 0.27196 0.27435 0.27475 0.27698 0.27901 Eigenvalues --- 0.28076 0.28291 0.28429 0.28887 0.28997 Eigenvalues --- 0.29980 0.30653 0.31611 0.33783 0.33999 Eigenvalues --- 0.34101 0.34195 0.34229 0.34262 0.34270 Eigenvalues --- 0.34289 0.34311 0.34327 0.34366 0.34388 Eigenvalues --- 0.34425 0.34431 0.34434 0.34464 0.34494 Eigenvalues --- 0.34520 0.34549 0.34588 0.34607 0.34636 Eigenvalues --- 0.34646 0.34764 0.34790 0.34801 0.34851 Eigenvalues --- 0.34996 0.35430 0.35826 0.37133 0.37562 Eigenvalues --- 0.37812 0.38093 0.38495 0.38667 0.38922 Eigenvalues --- 0.38986 0.39166 0.39935 0.40169 0.40672 Eigenvalues --- 0.41016 0.41117 0.41141 0.41415 0.41781 Eigenvalues --- 0.41866 0.41991 0.42240 0.42415 0.43024 Eigenvalues --- 0.43229 0.44534 0.45755 0.46008 0.50046 Eigenvalues --- 0.51004 0.51053 0.51179 0.51232 0.51271 Eigenvalues --- 0.51339 0.51394 0.51425 0.51478 0.51509 Eigenvalues --- 0.51701 0.52017 0.52434 0.59516 0.63686 Eigenvalues --- 0.66970 0.86603 1.76044 4.26525 11.96829 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.21046 -0.15434 0.06165 -0.34278 0.45732 DIIS coeff's: -0.41258 0.11498 0.11583 -0.09707 0.13692 DIIS coeff's: -0.13706 0.14471 -0.03400 -0.28151 0.24676 DIIS coeff's: -0.03550 0.01296 -0.00675 Cosine: 0.478 > 0.000 Length: 0.754 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00893319 RMS(Int)= 0.00002404 Iteration 2 RMS(Cart)= 0.00012761 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93282 -0.00044 0.00015 -0.00008 0.00008 2.93290 R2 2.71572 -0.00035 -0.00044 0.00014 -0.00030 2.71542 R3 2.90511 -0.00019 -0.00027 -0.00006 -0.00032 2.90478 R4 2.07939 -0.00001 0.00012 -0.00004 0.00008 2.07947 R5 2.72049 -0.00025 -0.00001 -0.00007 -0.00008 2.72041 R6 2.89315 -0.00081 0.00008 -0.00040 -0.00032 2.89283 R7 2.06215 0.00000 0.00019 -0.00004 0.00015 2.06230 R8 2.63382 -0.00018 -0.00014 0.00022 0.00008 2.63391 R9 2.88842 -0.00003 -0.00011 0.00006 -0.00006 2.88836 R10 2.70629 -0.00013 0.00001 -0.00011 -0.00011 2.70619 R11 2.07205 0.00004 0.00000 0.00005 0.00005 2.07211 R12 2.65204 -0.00012 -0.00008 -0.00007 -0.00016 2.65188 R13 2.68624 -0.00044 -0.00036 -0.00022 -0.00059 2.68565 R14 2.07038 0.00000 0.00005 0.00003 0.00008 2.07046 R15 2.07576 0.00000 -0.00004 0.00005 0.00001 2.07577 R16 2.70010 -0.00023 0.00002 -0.00002 0.00000 2.70010 R17 2.94050 -0.00008 0.00001 -0.00003 -0.00002 2.94048 R18 2.08396 -0.00001 -0.00006 -0.00002 -0.00008 2.08388 R19 2.87805 0.00013 -0.00004 -0.00003 -0.00009 2.87796 R20 2.69383 -0.00002 0.00004 -0.00008 -0.00005 2.69378 R21 2.06857 0.00000 0.00003 -0.00003 -0.00000 2.06857 R22 1.83980 0.00003 0.00008 -0.00005 0.00003 1.83983 R23 2.68732 0.00008 0.00007 0.00035 0.00042 2.68774 R24 2.06298 -0.00002 0.00002 -0.00007 -0.00005 2.06293 R25 2.64275 -0.00052 0.00008 0.00003 0.00011 2.64286 R26 2.71701 -0.00043 -0.00036 -0.00012 -0.00048 2.71653 R27 2.88980 0.00023 -0.00004 -0.00008 -0.00011 2.88969 R28 2.69187 -0.00001 -0.00010 -0.00002 -0.00012 2.69175 R29 2.07159 0.00001 0.00004 0.00005 0.00008 2.07167 R30 1.83983 0.00001 0.00001 0.00001 0.00002 1.83984 R31 2.71480 -0.00007 -0.00019 -0.00001 -0.00020 2.71460 R32 2.68180 -0.00031 -0.00033 -0.00027 -0.00060 2.68120 R33 2.90278 0.00008 0.00024 0.00012 0.00035 2.90314 R34 2.07092 0.00005 -0.00001 0.00004 0.00003 2.07094 R35 2.91078 0.00012 0.00009 -0.00002 0.00007 2.91085 R36 2.88565 0.00061 -0.00000 0.00003 0.00003 2.88567 R37 2.07222 0.00002 -0.00003 0.00007 0.00004 2.07226 R38 2.87967 0.00014 0.00010 0.00009 0.00019 2.87986 R39 2.68194 -0.00003 0.00002 -0.00012 -0.00011 2.68183 R40 2.08222 0.00000 -0.00004 0.00004 -0.00000 2.08222 R41 1.83562 -0.00003 -0.00001 0.00000 -0.00001 1.83562 R42 2.91439 0.00006 -0.00002 -0.00004 -0.00005 2.91434 R43 2.90697 -0.00005 -0.00012 0.00005 -0.00007 2.90689 R44 2.07026 0.00003 0.00002 0.00007 0.00009 2.07034 R45 2.72376 -0.00051 -0.00003 0.00018 0.00016 2.72391 R46 2.88402 0.00098 0.00010 0.00008 0.00018 2.88420 R47 2.66866 -0.00003 0.00008 -0.00012 -0.00004 2.66862 R48 2.08572 -0.00001 0.00001 -0.00006 -0.00004 2.08567 R49 2.70215 0.00006 0.00016 -0.00004 0.00012 2.70227 R50 2.08017 0.00003 0.00003 0.00004 0.00008 2.08024 R51 2.68910 0.00016 -0.00001 -0.00011 -0.00012 2.68898 R52 2.07529 0.00001 0.00006 -0.00000 0.00006 2.07535 R53 2.08306 -0.00004 0.00002 -0.00002 0.00000 2.08307 R54 1.83810 -0.00002 0.00001 -0.00002 -0.00002 1.83808 R55 2.72174 -0.00002 -0.00002 0.00003 0.00001 2.72175 R56 2.87816 0.00018 -0.00009 -0.00005 -0.00015 2.87801 R57 2.07719 0.00000 0.00001 0.00000 0.00002 2.07721 R58 2.90648 -0.00002 -0.00007 -0.00010 -0.00017 2.90631 R59 2.69123 0.00011 0.00003 0.00017 0.00020 2.69144 R60 2.07180 -0.00000 0.00002 0.00001 0.00003 2.07183 R61 2.92785 -0.00038 0.00004 -0.00020 -0.00015 2.92769 R62 2.86433 -0.00009 -0.00009 0.00005 -0.00005 2.86429 R63 2.07311 -0.00000 -0.00008 -0.00000 -0.00008 2.07302 R64 2.89171 0.00016 -0.00016 -0.00021 -0.00038 2.89133 R65 2.73342 -0.00006 -0.00069 0.00015 -0.00053 2.73289 R66 2.06649 0.00006 0.00009 -0.00006 0.00002 2.06652 R67 1.83718 -0.00003 0.00005 -0.00006 -0.00002 1.83717 R68 1.82997 0.00000 -0.00001 0.00003 0.00002 1.82999 R69 1.84940 0.00020 -0.00062 0.00021 -0.00042 1.84898 R70 2.64807 0.00003 -0.00003 -0.00009 -0.00012 2.64795 R71 2.67614 0.00024 -0.00005 0.00009 0.00004 2.67618 R72 2.08077 0.00001 0.00002 0.00001 0.00003 2.08080 R73 2.07693 0.00002 0.00001 0.00000 0.00001 2.07695 R74 2.89727 0.00004 0.00008 -0.00001 0.00006 2.89734 R75 2.67151 0.00002 -0.00005 0.00017 0.00012 2.67164 R76 2.07578 -0.00004 -0.00001 -0.00004 -0.00005 2.07574 R77 1.83491 -0.00002 -0.00001 -0.00004 -0.00006 1.83485 R78 2.66747 0.00018 0.00019 0.00002 0.00021 2.66768 R79 2.08402 -0.00004 0.00003 -0.00005 -0.00002 2.08400 R80 2.70772 0.00018 -0.00018 -0.00002 -0.00021 2.70751 R81 2.07749 0.00002 0.00007 0.00002 0.00009 2.07757 R82 2.07193 -0.00001 0.00008 -0.00007 0.00001 2.07193 R83 1.83701 0.00003 -0.00002 0.00007 0.00005 1.83707 R84 2.68677 0.00000 -0.00006 0.00022 0.00017 2.68693 R85 2.07204 -0.00001 0.00002 -0.00003 -0.00001 2.07203 R86 1.84997 0.00005 -0.00003 0.00006 0.00003 1.85000 R87 1.83778 -0.00001 -0.00001 0.00005 0.00004 1.83782 R88 1.85355 -0.00007 -0.00027 0.00012 -0.00015 1.85340 R89 1.83009 0.00000 -0.00001 0.00004 0.00003 1.83012 R90 1.83357 -0.00002 -0.00001 -0.00001 -0.00003 1.83354 A1 1.81061 -0.00076 0.00038 -0.00027 0.00010 1.81071 A2 1.97968 0.00006 0.00063 -0.00016 0.00046 1.98014 A3 1.93076 -0.00017 -0.00056 0.00019 -0.00036 1.93040 A4 1.94591 0.00135 0.00001 -0.00014 -0.00015 1.94576 A5 1.91145 -0.00081 -0.00001 0.00008 0.00007 1.91152 A6 1.88473 0.00027 -0.00042 0.00029 -0.00012 1.88461 A7 2.01033 0.00009 -0.00027 0.00006 -0.00028 2.01005 A8 1.98610 -0.00238 -0.00151 -0.00066 -0.00217 1.98393 A9 1.88106 0.00099 0.00104 0.00017 0.00125 1.88231 A10 1.76942 0.00208 0.00002 0.00014 0.00010 1.76951 A11 1.90401 -0.00051 0.00013 0.00041 0.00054 1.90455 A12 1.90942 -0.00029 0.00066 -0.00010 0.00059 1.91002 A13 2.06931 -0.00031 -0.00046 -0.00049 -0.00096 2.06835 A14 1.99356 -0.00003 -0.00039 0.00011 -0.00029 1.99326 A15 1.89232 0.00017 0.00005 0.00011 0.00015 1.89247 A16 1.86751 -0.00012 0.00029 -0.00019 0.00011 1.86762 A17 1.89998 0.00001 -0.00010 -0.00000 -0.00009 1.89989 A18 1.88504 -0.00004 0.00016 0.00003 0.00020 1.88525 A19 1.92514 0.00001 -0.00000 -0.00007 -0.00007 1.92506 A20 2.06190 -0.00033 0.00047 -0.00023 0.00022 2.06213 A21 1.95271 -0.00578 0.00090 -0.00045 0.00044 1.95315 A22 1.88189 0.00129 0.00031 0.00002 0.00032 1.88222 A23 1.89876 0.00162 0.00002 -0.00002 0.00000 1.89876 A24 1.94033 0.00118 -0.00011 0.00030 0.00018 1.94051 A25 1.89758 0.00233 -0.00061 0.00022 -0.00039 1.89720 A26 1.89126 -0.00051 -0.00054 -0.00006 -0.00059 1.89066 A27 1.82537 -0.00070 0.00027 0.00021 0.00050 1.82587 A28 1.97922 0.00074 -0.00015 -0.00056 -0.00068 1.97854 A29 1.92177 -0.00031 -0.00007 0.00002 -0.00006 1.92171 A30 1.93594 0.00058 0.00014 0.00032 0.00039 1.93633 A31 1.91696 -0.00057 -0.00018 -0.00003 -0.00019 1.91677 A32 1.88426 0.00021 -0.00000 0.00006 0.00005 1.88431 A33 1.92285 -0.00007 -0.00032 0.00003 -0.00034 1.92251 A34 1.90983 -0.00015 -0.00030 0.00003 -0.00026 1.90957 A35 1.91485 0.00014 0.00010 0.00006 0.00017 1.91501 A36 1.97069 0.00019 0.00007 0.00006 0.00014 1.97083 A37 1.88866 -0.00010 0.00015 0.00009 0.00025 1.88890 A38 1.85529 -0.00001 0.00035 -0.00027 0.00007 1.85536 A39 1.83078 -0.00017 -0.00014 -0.00039 -0.00053 1.83025 A40 1.90454 -0.00003 0.00040 -0.00017 0.00019 1.90473 A41 1.99351 -0.00025 0.00029 -0.00023 0.00007 1.99359 A42 1.84108 0.00000 -0.00016 0.00041 0.00026 1.84134 A43 1.84735 0.00014 -0.00061 0.00002 -0.00059 1.84676 A44 1.95924 -0.00006 0.00023 0.00001 0.00026 1.95950 A45 1.92077 0.00018 -0.00011 -0.00006 -0.00017 1.92060 A46 2.02623 0.00253 0.00249 0.00025 0.00274 2.02896 A47 2.01594 -0.00014 0.00006 0.00039 0.00035 2.01629 A48 1.92625 -0.00033 -0.00024 0.00019 -0.00011 1.92614 A49 1.92561 0.00009 0.00012 0.00011 0.00026 1.92587 A50 1.86695 0.00011 -0.00001 -0.00018 -0.00017 1.86678 A51 1.93337 0.00007 0.00022 -0.00026 -0.00002 1.93334 A52 1.88555 0.00013 -0.00001 0.00025 0.00025 1.88580 A53 1.92459 -0.00006 -0.00009 -0.00010 -0.00021 1.92438 A54 1.83821 -0.00001 0.00004 -0.00009 -0.00005 1.83817 A55 2.04641 0.00002 0.00048 -0.00038 0.00010 2.04651 A56 1.96791 -0.00001 0.00079 -0.00025 0.00055 1.96846 A57 1.88847 -0.00103 -0.00101 -0.00015 -0.00116 1.88731 A58 1.93630 0.00050 0.00002 -0.00012 -0.00010 1.93620 A59 1.91792 0.00029 -0.00013 0.00024 0.00011 1.91803 A60 1.82884 -0.00052 -0.00003 0.00041 0.00038 1.82922 A61 1.92431 0.00084 0.00042 -0.00012 0.00029 1.92460 A62 1.96433 -0.00001 -0.00022 0.00018 -0.00011 1.96422 A63 1.92996 0.00035 0.00007 0.00041 0.00052 1.93048 A64 1.84432 -0.00019 -0.00016 0.00010 -0.00006 1.84427 A65 1.99876 -0.00067 -0.00026 -0.00050 -0.00074 1.99802 A66 1.84750 0.00026 0.00027 0.00003 0.00031 1.84782 A67 1.86747 0.00031 0.00036 -0.00022 0.00013 1.86759 A68 1.92980 -0.00010 -0.00026 0.00020 -0.00011 1.92969 A69 1.89055 0.00008 0.00012 -0.00016 -0.00001 1.89054 A70 1.88047 -0.00001 -0.00002 -0.00008 -0.00009 1.88037 A71 1.95777 -0.00001 -0.00001 0.00002 0.00002 1.95779 A72 1.87462 0.00007 0.00021 -0.00001 0.00021 1.87483 A73 1.92936 -0.00002 -0.00004 0.00003 -0.00002 1.92934 A74 1.84351 -0.00000 -0.00011 0.00001 -0.00011 1.84340 A75 1.85530 -0.00017 -0.00031 -0.00025 -0.00055 1.85475 A76 1.93191 0.00017 0.00020 0.00018 0.00039 1.93230 A77 1.91027 -0.00002 0.00005 0.00006 0.00010 1.91037 A78 1.93648 0.00006 -0.00000 0.00010 0.00009 1.93656 A79 1.89875 -0.00004 0.00010 -0.00008 0.00002 1.89877 A80 1.92940 -0.00001 -0.00004 -0.00003 -0.00007 1.92933 A81 2.00870 0.00029 0.00027 0.00002 0.00030 2.00901 A82 1.89208 -0.00059 -0.00070 -0.00006 -0.00077 1.89132 A83 1.91917 0.00020 0.00006 -0.00030 -0.00023 1.91894 A84 1.86579 0.00013 0.00021 0.00011 0.00032 1.86611 A85 1.95709 0.00019 -0.00002 0.00029 0.00027 1.95736 A86 1.89758 0.00015 0.00031 0.00003 0.00034 1.89792 A87 1.92944 -0.00010 0.00013 -0.00007 0.00006 1.92950 A88 1.87552 0.00025 0.00016 0.00011 0.00021 1.87573 A89 1.94001 -0.00006 0.00015 -0.00004 0.00014 1.94015 A90 1.95555 -0.00010 -0.00011 -0.00023 -0.00034 1.95521 A91 1.86274 0.00008 0.00020 -0.00019 0.00003 1.86278 A92 1.91146 -0.00021 -0.00024 0.00022 -0.00001 1.91145 A93 1.91566 0.00005 -0.00014 0.00014 -0.00002 1.91564 A94 1.88807 0.00173 -0.00042 0.00062 0.00020 1.88827 A95 1.91611 -0.00025 0.00017 0.00004 0.00022 1.91632 A96 1.91784 -0.00054 -0.00026 -0.00028 -0.00053 1.91730 A97 1.95261 -0.00077 -0.00023 0.00011 -0.00012 1.95249 A98 1.90683 -0.00037 0.00057 -0.00048 0.00009 1.90693 A99 1.88243 0.00017 0.00017 -0.00004 0.00013 1.88256 A100 1.84373 0.00001 0.00001 -0.00005 -0.00004 1.84369 A101 1.92682 -0.00003 0.00006 0.00017 0.00022 1.92705 A102 1.98844 0.00008 -0.00017 -0.00004 -0.00021 1.98823 A103 1.88887 -0.00004 -0.00009 -0.00005 -0.00014 1.88873 A104 1.86323 0.00001 0.00012 -0.00012 -0.00000 1.86323 A105 1.90615 0.00003 0.00001 0.00009 0.00010 1.90626 A106 1.88889 -0.00005 0.00008 -0.00005 0.00003 1.88892 A107 1.92441 -0.00001 -0.00031 0.00027 -0.00005 1.92436 A108 1.96215 0.00003 -0.00002 -0.00002 -0.00003 1.96213 A109 1.88371 0.00001 0.00016 0.00007 0.00023 1.88394 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0.00230 -0.00002 0.00228 1.10443 D215 -1.10747 -0.00010 0.00199 0.00026 0.00225 -1.10523 D216 3.13429 0.00003 0.00246 0.00007 0.00254 3.13683 D217 1.30333 -0.00017 -0.00213 -0.00072 -0.00285 1.30047 D218 -0.80939 -0.00017 -0.00217 -0.00078 -0.00296 -0.81235 D219 -2.87978 -0.00018 -0.00206 -0.00091 -0.00297 -2.88275 D220 -2.89097 0.00011 -0.00184 -0.00068 -0.00252 -2.89349 D221 1.27950 0.00010 -0.00188 -0.00074 -0.00262 1.27688 D222 -0.79089 0.00009 -0.00176 -0.00087 -0.00263 -0.79352 D223 -0.78658 0.00005 -0.00155 -0.00067 -0.00222 -0.78881 D224 -2.89930 0.00005 -0.00159 -0.00073 -0.00233 -2.90163 D225 1.31349 0.00004 -0.00148 -0.00086 -0.00234 1.31116 D226 1.04481 0.00017 0.00017 -0.00000 0.00017 1.04498 D227 -3.02618 -0.00019 0.00043 -0.00006 0.00037 -3.02581 D228 -0.97325 -0.00007 -0.00001 -0.00020 -0.00021 -0.97346 D229 -3.08079 0.00051 0.00082 0.00000 0.00083 -3.07997 D230 -0.86859 0.00015 0.00108 -0.00006 0.00103 -0.86757 D231 1.18434 0.00027 0.00064 -0.00020 0.00044 1.18478 D232 -1.02980 0.00020 0.00046 0.00001 0.00047 -1.02933 D233 1.18239 -0.00016 0.00072 -0.00005 0.00067 1.18307 D234 -3.04786 -0.00004 0.00028 -0.00019 0.00009 -3.04777 D235 1.70979 0.00002 -0.00222 0.00203 -0.00020 1.70959 D236 -0.43985 -0.00011 -0.00181 0.00194 0.00013 -0.43972 D237 -2.53112 0.00009 -0.00202 0.00219 0.00017 -2.53094 D238 -1.00726 0.00001 0.00031 0.00044 0.00076 -1.00650 D239 1.07979 0.00002 0.00035 0.00067 0.00102 1.08081 D240 -3.09815 0.00000 0.00030 0.00049 0.00080 -3.09735 D241 3.03968 0.00006 -0.00022 0.00031 0.00009 3.03977 D242 0.97293 -0.00001 -0.00022 0.00045 0.00022 0.97315 D243 -1.13624 0.00009 -0.00007 0.00036 0.00029 -1.13596 D244 0.94383 0.00001 0.00034 -0.00041 -0.00008 0.94376 D245 -1.21701 0.00001 0.00040 -0.00074 -0.00035 -1.21736 D246 2.98264 0.00000 0.00029 -0.00041 -0.00012 2.98252 D247 -3.13059 -0.00001 0.00022 -0.00060 -0.00037 -3.13096 D248 0.99175 -0.00001 0.00028 -0.00093 -0.00064 0.99110 D249 -1.09178 -0.00001 0.00018 -0.00060 -0.00041 -1.09220 D250 -1.11557 -0.00000 0.00033 -0.00047 -0.00013 -1.11570 D251 3.00677 -0.00000 0.00039 -0.00080 -0.00040 3.00637 D252 0.92324 -0.00001 0.00029 -0.00047 -0.00018 0.92307 D253 1.25994 0.00001 0.00148 0.00077 0.00224 1.26218 D254 -0.91796 0.00002 0.00165 0.00079 0.00245 -0.91551 D255 -2.94598 0.00000 0.00150 0.00072 0.00223 -2.94375 D256 1.59823 -0.00031 0.00092 -0.00018 0.00073 1.59896 D257 -0.55261 -0.00020 0.00013 -0.00004 0.00008 -0.55253 D258 -2.63064 -0.00024 0.00048 0.00009 0.00059 -2.63005 D259 -2.96329 -0.00007 -0.00195 -0.00527 -0.00723 -2.97052 D260 -0.86894 -0.00006 -0.00200 -0.00504 -0.00704 -0.87597 D261 1.24255 -0.00001 -0.00187 -0.00505 -0.00692 1.23563 D262 1.12379 -0.00000 0.00023 0.00083 0.00108 1.12486 D263 -3.00890 0.00001 0.00035 0.00106 0.00140 -3.00749 D264 -0.92820 0.00002 0.00039 0.00085 0.00125 -0.92695 Item Value Threshold Converged? Maximum Force 0.005782 0.002500 NO RMS Force 0.000505 0.001667 YES Maximum Displacement 0.048676 0.010000 NO RMS Displacement 0.008934 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087480 0.680841 1.587081 2 6 0 -0.691865 -0.656610 1.474725 3 8 0 0.835825 0.743917 0.362009 4 6 0 -0.823538 1.907615 1.754065 5 8 0 -1.942717 -0.697909 2.186100 6 6 0 0.044305 -1.850323 2.088325 7 6 0 1.819493 1.722918 0.233015 8 6 0 -2.075796 1.648934 2.591384 9 8 0 -0.064360 2.955092 2.368243 10 6 0 -2.799465 0.408792 2.083706 11 8 0 1.378210 -1.954053 1.609049 12 8 0 2.831269 1.113631 -0.571127 13 6 0 1.301812 3.034934 -0.424147 14 8 0 -2.898411 2.813104 2.585547 15 8 0 -3.203631 0.712901 0.754389 16 6 0 1.776053 -3.215624 1.155092 17 6 0 4.027384 1.889568 -0.754727 18 6 0 2.416258 3.700947 -1.232085 19 8 0 0.172759 2.763553 -1.249102 20 6 0 -4.021273 -0.255098 0.077642 21 8 0 1.471311 -3.428121 -0.214237 22 6 0 3.289762 -3.349529 1.380686 23 6 0 3.776962 3.402896 -0.613950 24 6 0 5.156999 1.351062 0.120376 25 8 0 2.150192 5.093507 -1.295421 26 6 0 -3.729675 -0.090125 -1.427726 27 6 0 -5.510524 -0.015288 0.379093 28 6 0 2.118258 -2.524484 -1.132183 29 6 0 4.001464 -2.349735 0.473308 30 8 0 3.593943 -3.141560 2.743939 31 8 0 4.739835 4.156658 -1.355273 32 8 0 5.648573 0.155631 -0.474673 33 8 0 -4.616725 -0.917023 -2.204779 34 6 0 -2.310587 -0.472246 -1.827269 35 6 0 -6.386046 -0.895047 -0.529083 36 8 0 -5.822314 -0.198585 1.756652 37 6 0 3.655368 -2.651742 -0.986138 38 6 0 1.671058 -2.901456 -2.530501 39 8 0 5.422968 -2.352733 0.739316 40 6 0 -5.985416 -0.701020 -1.996246 41 8 0 -2.019719 -1.766948 -1.332613 42 8 0 -7.771772 -0.686407 -0.342066 43 8 0 4.383040 -1.873060 -1.911872 44 8 0 0.321995 -2.463505 -2.733023 45 8 0 -6.402567 0.614107 -2.339935 46 1 0 0.781249 0.654213 2.440822 47 1 0 -0.876017 -0.848538 0.416313 48 1 0 -1.143534 2.208580 0.749395 49 1 0 -0.530662 -2.754001 1.857654 50 1 0 0.070717 -1.726889 3.179499 51 1 0 2.232211 1.978380 1.223190 52 1 0 -1.793435 1.477397 3.634977 53 1 0 -0.712438 3.657615 2.553563 54 1 0 -3.671097 0.160261 2.692152 55 1 0 1.022138 3.712241 0.391250 56 1 0 -3.365845 2.793488 1.731717 57 1 0 1.241050 -4.010077 1.687635 58 1 0 4.326215 1.730786 -1.797804 59 1 0 2.408749 3.259553 -2.241647 60 1 0 -0.085513 3.619526 -1.628781 61 1 0 -3.724083 -1.263428 0.386255 62 1 0 3.571340 -4.371182 1.072352 63 1 0 3.781589 3.725966 0.438382 64 1 0 4.787578 1.178502 1.140111 65 1 0 5.972131 2.090976 0.176739 66 1 0 2.941453 5.493667 -1.695253 67 1 0 -3.890206 0.963859 -1.695340 68 1 0 -5.731023 1.039001 0.174464 69 1 0 1.819813 -1.489926 -0.922362 70 1 0 3.659079 -1.343102 0.728888 71 1 0 4.559491 -3.034699 2.781940 72 1 0 5.534625 4.270224 -0.813800 73 1 0 5.795265 -0.546801 0.190466 74 1 0 -2.259777 -0.440085 -2.926740 75 1 0 -1.615980 0.285594 -1.438471 76 1 0 -6.202719 -1.948896 -0.279383 77 1 0 -5.969976 -1.146100 1.908897 78 1 0 3.918983 -3.701344 -1.198311 79 1 0 1.746106 -3.992092 -2.646992 80 1 0 2.342172 -2.415133 -3.248297 81 1 0 5.850871 -2.918512 0.074608 82 1 0 -6.491774 -1.440565 -2.627853 83 1 0 -1.143092 -2.036547 -1.675016 84 1 0 -7.966869 0.182389 -0.733154 85 1 0 4.575349 -0.995024 -1.519457 86 1 0 -0.001874 -2.843242 -3.562972 87 1 0 -6.274728 0.725325 -3.295293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0996744 0.0472979 0.0408835 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6940.3014109258 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33890304 A.U. after 9 cycles Convg = 0.4965D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005458228 RMS 0.000483343 Step number 131 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 5.41D-02 DXMaxT set to 4.31D-01 Eigenvalues --- 0.00176 0.00199 0.00235 0.00247 0.00294 Eigenvalues --- 0.00329 0.00360 0.00409 0.00438 0.00460 Eigenvalues --- 0.00545 0.00592 0.00635 0.00666 0.00691 Eigenvalues --- 0.00740 0.00763 0.00867 0.00956 0.01033 Eigenvalues --- 0.01051 0.01068 0.01185 0.01223 0.01278 Eigenvalues --- 0.01324 0.01389 0.01431 0.01486 0.01638 Eigenvalues --- 0.02187 0.02443 0.02585 0.02648 0.02913 Eigenvalues --- 0.02995 0.03016 0.03090 0.03253 0.03373 Eigenvalues --- 0.03454 0.03898 0.04188 0.04340 0.04377 Eigenvalues --- 0.04494 0.04538 0.04588 0.04610 0.04656 Eigenvalues --- 0.04675 0.04734 0.04836 0.04898 0.04939 Eigenvalues --- 0.04942 0.04999 0.05039 0.05123 0.05215 Eigenvalues --- 0.05267 0.05316 0.05347 0.05417 0.05592 Eigenvalues --- 0.05610 0.05712 0.05760 0.05854 0.05921 Eigenvalues --- 0.05940 0.06015 0.06071 0.06134 0.06244 Eigenvalues --- 0.06319 0.06337 0.06467 0.06517 0.06604 Eigenvalues --- 0.06740 0.06792 0.06815 0.06886 0.06962 Eigenvalues --- 0.07079 0.07121 0.07177 0.07237 0.07339 Eigenvalues --- 0.07409 0.07583 0.07653 0.07900 0.08095 Eigenvalues --- 0.08403 0.08598 0.08860 0.09053 0.09287 Eigenvalues --- 0.09761 0.10229 0.10463 0.10802 0.10838 Eigenvalues --- 0.11116 0.11225 0.11252 0.11456 0.11575 Eigenvalues --- 0.11966 0.12565 0.12806 0.13640 0.13779 Eigenvalues --- 0.13824 0.13847 0.14342 0.14925 0.15379 Eigenvalues --- 0.15844 0.15939 0.16009 0.16011 0.16070 Eigenvalues --- 0.16134 0.16141 0.16196 0.16216 0.16360 Eigenvalues --- 0.16486 0.16745 0.16836 0.17059 0.17258 Eigenvalues --- 0.17398 0.17809 0.18031 0.18412 0.18688 Eigenvalues --- 0.19029 0.19067 0.19423 0.19710 0.19951 Eigenvalues --- 0.20033 0.20090 0.20569 0.20631 0.21289 Eigenvalues --- 0.21651 0.22195 0.22291 0.22613 0.23330 Eigenvalues --- 0.23699 0.24492 0.24820 0.25621 0.26114 Eigenvalues --- 0.26168 0.26356 0.26639 0.26900 0.27020 Eigenvalues --- 0.27196 0.27433 0.27489 0.27726 0.27925 Eigenvalues --- 0.28100 0.28218 0.28436 0.28990 0.29102 Eigenvalues --- 0.29783 0.30649 0.31716 0.33730 0.33997 Eigenvalues --- 0.34176 0.34196 0.34227 0.34262 0.34280 Eigenvalues --- 0.34286 0.34313 0.34324 0.34369 0.34387 Eigenvalues --- 0.34426 0.34434 0.34447 0.34463 0.34492 Eigenvalues --- 0.34534 0.34550 0.34590 0.34603 0.34635 Eigenvalues --- 0.34646 0.34739 0.34773 0.34802 0.34851 Eigenvalues --- 0.34972 0.35477 0.35945 0.37246 0.37561 Eigenvalues --- 0.37827 0.38099 0.38470 0.38701 0.38934 Eigenvalues --- 0.38989 0.39409 0.39902 0.40265 0.40875 Eigenvalues --- 0.41071 0.41118 0.41220 0.41455 0.41789 Eigenvalues --- 0.41947 0.42045 0.42161 0.42299 0.43177 Eigenvalues --- 0.43354 0.44692 0.45771 0.46012 0.50267 Eigenvalues --- 0.51002 0.51053 0.51181 0.51246 0.51274 Eigenvalues --- 0.51337 0.51394 0.51428 0.51486 0.51510 Eigenvalues --- 0.51713 0.51997 0.52473 0.59434 0.64764 Eigenvalues --- 0.66321 0.84742 1.76258 4.31844 11.76844 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.21619 0.34313 -0.31972 -0.34217 -0.06402 DIIS coeff's: 0.48376 -0.43407 -0.09737 0.26769 -0.05201 DIIS coeff's: 0.06095 -0.12446 0.09493 0.04683 -0.23748 DIIS coeff's: 0.25729 -0.10735 0.00676 0.00114 Cosine: 0.360 > 0.000 Length: 0.787 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00712788 RMS(Int)= 0.00001569 Iteration 2 RMS(Cart)= 0.00005054 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93290 -0.00077 0.00001 0.00007 0.00009 2.93299 R2 2.71542 -0.00017 -0.00003 0.00009 0.00006 2.71549 R3 2.90478 -0.00022 -0.00017 0.00005 -0.00011 2.90467 R4 2.07947 -0.00002 0.00005 -0.00004 0.00000 2.07947 R5 2.72041 -0.00021 -0.00015 0.00008 -0.00007 2.72034 R6 2.89283 -0.00062 -0.00013 0.00011 -0.00003 2.89280 R7 2.06230 -0.00003 0.00003 -0.00001 0.00002 2.06232 R8 2.63391 -0.00036 0.00007 0.00003 0.00010 2.63401 R9 2.88836 0.00007 0.00010 0.00003 0.00012 2.88848 R10 2.70619 -0.00006 -0.00007 -0.00006 -0.00012 2.70606 R11 2.07211 0.00002 0.00006 0.00000 0.00006 2.07217 R12 2.65188 -0.00002 0.00001 0.00000 0.00001 2.65189 R13 2.68565 -0.00031 -0.00037 -0.00010 -0.00047 2.68518 R14 2.07046 0.00002 0.00003 0.00006 0.00009 2.07055 R15 2.07577 -0.00001 -0.00002 0.00002 0.00000 2.07577 R16 2.70010 -0.00027 0.00006 -0.00018 -0.00012 2.69998 R17 2.94048 -0.00010 -0.00021 -0.00008 -0.00028 2.94019 R18 2.08388 -0.00001 0.00003 -0.00001 0.00002 2.08390 R19 2.87796 0.00040 -0.00012 -0.00005 -0.00018 2.87778 R20 2.69378 0.00002 0.00015 -0.00010 0.00005 2.69383 R21 2.06857 0.00000 0.00003 -0.00002 0.00001 2.06858 R22 1.83983 0.00003 0.00006 -0.00003 0.00003 1.83986 R23 2.68774 0.00002 0.00010 -0.00001 0.00009 2.68784 R24 2.06293 -0.00001 -0.00002 -0.00003 -0.00005 2.06289 R25 2.64286 -0.00058 -0.00002 -0.00007 -0.00009 2.64277 R26 2.71653 -0.00064 -0.00009 -0.00006 -0.00016 2.71637 R27 2.88969 0.00031 0.00010 0.00008 0.00019 2.88988 R28 2.69175 -0.00000 -0.00002 -0.00002 -0.00004 2.69171 R29 2.07167 0.00000 -0.00004 0.00004 0.00000 2.07167 R30 1.83984 0.00001 0.00001 -0.00002 -0.00001 1.83983 R31 2.71460 0.00001 -0.00011 0.00001 -0.00010 2.71450 R32 2.68120 -0.00025 -0.00013 -0.00010 -0.00022 2.68098 R33 2.90314 0.00010 0.00037 -0.00002 0.00034 2.90347 R34 2.07094 0.00004 0.00001 -0.00001 0.00000 2.07094 R35 2.91085 0.00016 -0.00008 0.00014 0.00005 2.91090 R36 2.88567 0.00041 -0.00000 0.00002 0.00001 2.88569 R37 2.07226 0.00002 0.00002 0.00004 0.00006 2.07233 R38 2.87986 0.00018 0.00007 -0.00005 0.00003 2.87988 R39 2.68183 0.00000 -0.00004 -0.00001 -0.00005 2.68178 R40 2.08222 0.00000 0.00002 0.00003 0.00005 2.08226 R41 1.83562 -0.00002 -0.00003 -0.00001 -0.00003 1.83558 R42 2.91434 0.00011 0.00001 -0.00001 0.00001 2.91434 R43 2.90689 -0.00006 -0.00022 0.00005 -0.00017 2.90672 R44 2.07034 -0.00001 0.00000 0.00002 0.00002 2.07037 R45 2.72391 -0.00037 -0.00005 0.00013 0.00009 2.72400 R46 2.88420 0.00081 0.00005 -0.00013 -0.00008 2.88411 R47 2.66862 -0.00002 0.00000 -0.00000 -0.00000 2.66862 R48 2.08567 0.00000 -0.00010 -0.00003 -0.00013 2.08554 R49 2.70227 0.00002 0.00015 -0.00011 0.00004 2.70231 R50 2.08024 0.00002 0.00003 -0.00001 0.00002 2.08026 R51 2.68898 0.00037 -0.00020 0.00000 -0.00020 2.68878 R52 2.07535 -0.00001 0.00003 0.00001 0.00004 2.07540 R53 2.08307 -0.00003 0.00004 -0.00001 0.00003 2.08310 R54 1.83808 -0.00001 0.00001 -0.00002 -0.00001 1.83807 R55 2.72175 -0.00002 -0.00013 0.00000 -0.00012 2.72163 R56 2.87801 0.00020 -0.00008 0.00000 -0.00007 2.87794 R57 2.07721 0.00001 0.00003 0.00001 0.00004 2.07726 R58 2.90631 0.00001 -0.00001 -0.00002 -0.00003 2.90628 R59 2.69144 0.00007 0.00016 0.00006 0.00022 2.69166 R60 2.07183 -0.00001 0.00004 -0.00003 0.00001 2.07184 R61 2.92769 -0.00022 -0.00012 -0.00012 -0.00023 2.92747 R62 2.86429 -0.00009 0.00005 -0.00013 -0.00008 2.86421 R63 2.07302 -0.00000 0.00003 -0.00004 -0.00001 2.07302 R64 2.89133 0.00017 -0.00008 -0.00008 -0.00017 2.89116 R65 2.73289 -0.00001 0.00009 -0.00001 0.00008 2.73297 R66 2.06652 0.00004 0.00008 -0.00005 0.00003 2.06655 R67 1.83717 -0.00002 -0.00004 -0.00001 -0.00006 1.83711 R68 1.82999 -0.00001 0.00001 -0.00003 -0.00001 1.82998 R69 1.84898 0.00006 0.00015 -0.00006 0.00009 1.84907 R70 2.64795 0.00001 0.00002 -0.00008 -0.00005 2.64790 R71 2.67618 0.00023 0.00016 0.00005 0.00021 2.67638 R72 2.08080 0.00000 -0.00006 0.00002 -0.00004 2.08076 R73 2.07695 -0.00000 0.00001 0.00003 0.00004 2.07699 R74 2.89734 -0.00001 0.00003 -0.00001 0.00002 2.89736 R75 2.67164 -0.00002 0.00003 0.00003 0.00006 2.67170 R76 2.07574 -0.00002 -0.00008 0.00004 -0.00004 2.07570 R77 1.83485 -0.00001 -0.00003 -0.00001 -0.00005 1.83481 R78 2.66768 0.00011 0.00009 0.00008 0.00017 2.66785 R79 2.08400 -0.00001 -0.00010 -0.00001 -0.00012 2.08388 R80 2.70751 0.00018 -0.00005 0.00010 0.00005 2.70757 R81 2.07757 0.00001 0.00000 0.00002 0.00002 2.07759 R82 2.07193 -0.00000 0.00005 -0.00003 0.00002 2.07195 R83 1.83707 -0.00006 0.00000 -0.00001 -0.00001 1.83706 R84 2.68693 -0.00003 -0.00002 0.00001 -0.00001 2.68692 R85 2.07203 0.00000 -0.00000 -0.00001 -0.00001 2.07202 R86 1.85000 0.00007 -0.00003 0.00007 0.00004 1.85004 R87 1.83782 -0.00002 0.00003 -0.00003 0.00000 1.83782 R88 1.85340 -0.00003 -0.00010 0.00008 -0.00002 1.85338 R89 1.83012 -0.00000 0.00001 0.00001 0.00003 1.83015 R90 1.83354 -0.00002 -0.00002 -0.00001 -0.00003 1.83351 A1 1.81071 -0.00107 0.00045 0.00029 0.00072 1.81143 A2 1.98014 0.00023 0.00032 -0.00004 0.00029 1.98042 A3 1.93040 -0.00034 -0.00039 -0.00010 -0.00049 1.92991 A4 1.94576 0.00132 -0.00013 0.00002 -0.00013 1.94563 A5 1.91152 -0.00055 -0.00005 -0.00012 -0.00016 1.91136 A6 1.88461 0.00033 -0.00018 -0.00004 -0.00022 1.88439 A7 2.01005 0.00021 -0.00025 -0.00017 -0.00046 2.00959 A8 1.98393 -0.00265 -0.00092 0.00006 -0.00087 1.98306 A9 1.88231 0.00078 0.00062 -0.00005 0.00060 1.88290 A10 1.76951 0.00207 0.00019 -0.00002 0.00012 1.76963 A11 1.90455 -0.00041 0.00019 0.00010 0.00028 1.90483 A12 1.91002 0.00005 0.00024 0.00009 0.00036 1.91037 A13 2.06835 0.00092 -0.00051 -0.00001 -0.00052 2.06784 A14 1.99326 -0.00018 -0.00001 0.00011 0.00010 1.99336 A15 1.89247 0.00020 0.00015 -0.00005 0.00010 1.89257 A16 1.86762 -0.00008 0.00004 -0.00010 -0.00007 1.86755 A17 1.89989 0.00016 -0.00031 -0.00005 -0.00036 1.89953 A18 1.88525 -0.00008 0.00010 0.00004 0.00014 1.88539 A19 1.92506 -0.00002 0.00004 0.00006 0.00010 1.92516 A20 2.06213 -0.00040 -0.00009 0.00002 -0.00007 2.06205 A21 1.95315 -0.00546 0.00053 0.00010 0.00062 1.95377 A22 1.88222 0.00126 0.00010 -0.00010 -0.00000 1.88221 A23 1.89876 0.00151 0.00008 0.00015 0.00023 1.89899 A24 1.94051 0.00148 -0.00015 -0.00020 -0.00035 1.94016 A25 1.89720 0.00181 -0.00024 0.00004 -0.00019 1.89700 A26 1.89066 -0.00048 -0.00034 0.00001 -0.00032 1.89034 A27 1.82587 -0.00124 0.00041 -0.00018 0.00025 1.82612 A28 1.97854 0.00147 -0.00002 -0.00012 -0.00010 1.97843 A29 1.92171 -0.00042 -0.00027 0.00003 -0.00025 1.92146 A30 1.93633 0.00036 -0.00005 0.00013 0.00002 1.93635 A31 1.91677 -0.00021 -0.00009 0.00006 -0.00001 1.91675 A32 1.88431 -0.00002 0.00002 0.00008 0.00009 1.88440 A33 1.92251 -0.00003 0.00024 0.00002 0.00023 1.92275 A34 1.90957 -0.00015 -0.00015 -0.00000 -0.00014 1.90943 A35 1.91501 0.00013 -0.00013 -0.00007 -0.00019 1.91482 A36 1.97083 0.00016 0.00010 0.00005 0.00016 1.97098 A37 1.88890 -0.00011 -0.00008 0.00001 -0.00007 1.88883 A38 1.85536 0.00000 0.00001 -0.00001 -0.00000 1.85536 A39 1.83025 -0.00008 0.00003 -0.00023 -0.00021 1.83004 A40 1.90473 -0.00009 0.00016 -0.00015 -0.00001 1.90472 A41 1.99359 -0.00019 -0.00003 -0.00008 -0.00011 1.99348 A42 1.84134 -0.00001 -0.00004 0.00014 0.00010 1.84144 A43 1.84676 0.00021 0.00005 -0.00003 0.00002 1.84679 A44 1.95950 -0.00006 -0.00008 0.00011 0.00003 1.95954 A45 1.92060 0.00012 -0.00007 0.00002 -0.00004 1.92056 A46 2.02896 0.00372 0.00161 0.00037 0.00199 2.03095 A47 2.01629 0.00010 -0.00025 0.00011 -0.00024 2.01605 A48 1.92614 -0.00035 -0.00030 0.00020 -0.00016 1.92598 A49 1.92587 0.00016 -0.00006 -0.00016 -0.00020 1.92567 A50 1.86678 0.00005 -0.00011 0.00004 -0.00005 1.86673 A51 1.93334 0.00003 0.00025 -0.00010 0.00018 1.93352 A52 1.88580 0.00016 0.00022 -0.00001 0.00023 1.88603 A53 1.92438 -0.00006 -0.00002 0.00004 0.00001 1.92439 A54 1.83817 -0.00001 0.00015 -0.00014 0.00001 1.83817 A55 2.04651 -0.00002 -0.00023 -0.00010 -0.00033 2.04618 A56 1.96846 0.00003 0.00026 -0.00016 0.00012 1.96858 A57 1.88731 -0.00126 -0.00079 0.00005 -0.00074 1.88657 A58 1.93620 0.00064 0.00019 -0.00005 0.00013 1.93634 A59 1.91803 0.00037 -0.00005 0.00010 0.00004 1.91807 A60 1.82922 -0.00043 0.00012 0.00000 0.00012 1.82934 A61 1.92460 0.00073 0.00031 0.00006 0.00037 1.92498 A62 1.96422 -0.00003 -0.00019 0.00022 -0.00004 1.96419 A63 1.93048 -0.00028 0.00004 -0.00012 -0.00004 1.93043 A64 1.84427 0.00002 -0.00000 0.00013 0.00013 1.84440 A65 1.99802 0.00013 0.00011 -0.00019 -0.00005 1.99797 A66 1.84782 0.00008 0.00016 -0.00010 0.00007 1.84788 A67 1.86759 0.00011 -0.00011 0.00009 -0.00004 1.86755 A68 1.92969 0.00002 0.00006 0.00020 0.00021 1.92990 A69 1.89054 0.00002 0.00030 -0.00009 0.00024 1.89078 A70 1.88037 -0.00003 -0.00030 0.00011 -0.00019 1.88019 A71 1.95779 0.00001 0.00002 -0.00012 -0.00009 1.95771 A72 1.87483 -0.00003 -0.00003 -0.00017 -0.00018 1.87465 A73 1.92934 0.00001 -0.00007 0.00007 -0.00000 1.92934 A74 1.84340 0.00000 0.00000 -0.00001 -0.00001 1.84339 A75 1.85475 -0.00005 0.00009 -0.00025 -0.00016 1.85459 A76 1.93230 0.00006 0.00025 0.00007 0.00032 1.93262 A77 1.91037 -0.00001 -0.00000 0.00005 0.00005 1.91042 A78 1.93656 0.00003 -0.00025 0.00013 -0.00013 1.93644 A79 1.89877 -0.00004 -0.00007 0.00003 -0.00004 1.89873 A80 1.92933 -0.00000 -0.00002 -0.00003 -0.00005 1.92928 A81 2.00901 0.00011 0.00005 0.00006 0.00012 2.00912 A82 1.89132 -0.00051 -0.00100 -0.00002 -0.00103 1.89029 A83 1.91894 0.00018 -0.00038 0.00011 -0.00025 1.91869 A84 1.86611 0.00014 0.00053 -0.00003 0.00049 1.86660 A85 1.95736 0.00007 0.00026 0.00008 0.00033 1.95769 A86 1.89792 0.00021 0.00043 -0.00005 0.00039 1.89831 A87 1.92950 -0.00009 0.00017 -0.00011 0.00006 1.92955 A88 1.87573 0.00004 0.00010 0.00015 0.00020 1.87593 A89 1.94015 -0.00000 -0.00008 0.00015 0.00010 1.94026 A90 1.95521 -0.00002 -0.00019 0.00008 -0.00011 1.95510 A91 1.86278 0.00010 0.00023 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0.00003 0.86396 D196 -0.91115 0.00000 -0.00051 0.00034 -0.00017 -0.91132 D197 -3.10041 0.00001 -0.00039 0.00020 -0.00019 -3.10060 D198 1.13253 0.00002 -0.00023 0.00028 0.00005 1.13258 D199 -3.10868 -0.00001 -0.00023 0.00014 -0.00009 -3.10877 D200 0.98525 -0.00001 -0.00011 -0.00000 -0.00011 0.98513 D201 -1.06501 0.00000 0.00005 0.00008 0.00013 -1.06488 D202 1.15376 -0.00000 -0.00047 0.00036 -0.00011 1.15365 D203 -1.03550 0.00000 -0.00035 0.00022 -0.00013 -1.03563 D204 -3.08575 0.00001 -0.00019 0.00030 0.00011 -3.08564 D205 -1.46520 0.00001 -0.00364 0.00078 -0.00286 -1.46805 D206 0.71150 0.00001 -0.00398 0.00094 -0.00304 0.70847 D207 2.77330 0.00000 -0.00391 0.00083 -0.00308 2.77022 D208 -1.00588 0.00010 0.00116 -0.00016 0.00101 -1.00487 D209 3.06765 -0.00003 0.00058 0.00022 0.00080 3.06845 D210 1.02652 0.00007 0.00132 -0.00002 0.00131 1.02783 D211 -3.07321 0.00005 0.00138 -0.00024 0.00115 -3.07206 D212 1.00032 -0.00008 0.00080 0.00014 0.00094 1.00126 D213 -1.04081 0.00002 0.00155 -0.00009 0.00145 -1.03936 D214 1.10443 0.00005 0.00138 -0.00026 0.00113 1.10556 D215 -1.10523 -0.00008 0.00080 0.00012 0.00092 -1.10430 D216 3.13683 0.00001 0.00154 -0.00012 0.00143 3.13826 D217 1.30047 -0.00018 -0.00056 0.00060 0.00003 1.30051 D218 -0.81235 -0.00018 -0.00077 0.00062 -0.00016 -0.81251 D219 -2.88275 -0.00019 -0.00073 0.00061 -0.00012 -2.88287 D220 -2.89349 0.00014 -0.00062 0.00067 0.00005 -2.89343 D221 1.27688 0.00014 -0.00083 0.00068 -0.00014 1.27674 D222 -0.79352 0.00013 -0.00078 0.00068 -0.00010 -0.79362 D223 -0.78881 0.00004 -0.00029 0.00070 0.00041 -0.78839 D224 -2.90163 0.00004 -0.00050 0.00071 0.00022 -2.90141 D225 1.31116 0.00003 -0.00045 0.00071 0.00026 1.31141 D226 1.04498 0.00014 0.00054 0.00027 0.00082 1.04580 D227 -3.02581 -0.00020 0.00152 0.00007 0.00159 -3.02422 D228 -0.97346 -0.00008 0.00040 0.00011 0.00051 -0.97295 D229 -3.07997 0.00047 0.00063 0.00042 0.00106 -3.07891 D230 -0.86757 0.00013 0.00161 0.00022 0.00183 -0.86574 D231 1.18478 0.00025 0.00049 0.00026 0.00075 1.18553 D232 -1.02933 0.00021 0.00097 0.00045 0.00143 -1.02790 D233 1.18307 -0.00013 0.00194 0.00025 0.00219 1.18526 D234 -3.04777 -0.00001 0.00082 0.00028 0.00112 -3.04665 D235 1.70959 0.00010 0.00865 0.00297 0.01161 1.72120 D236 -0.43972 -0.00005 0.00922 0.00279 0.01202 -0.42770 D237 -2.53094 0.00010 0.00880 0.00301 0.01182 -2.51912 D238 -1.00650 0.00002 0.00088 -0.00033 0.00055 -1.00595 D239 1.08081 -0.00000 0.00077 -0.00044 0.00033 1.08114 D240 -3.09735 0.00000 0.00075 -0.00035 0.00041 -3.09694 D241 3.03977 0.00002 -0.00386 0.00054 -0.00332 3.03645 D242 0.97315 -0.00003 -0.00413 0.00064 -0.00349 0.96966 D243 -1.13596 0.00006 -0.00383 0.00054 -0.00329 -1.13925 D244 0.94376 -0.00000 -0.00036 0.00014 -0.00022 0.94354 D245 -1.21736 0.00001 -0.00022 0.00024 0.00002 -1.21734 D246 2.98252 0.00000 -0.00023 0.00013 -0.00010 2.98242 D247 -3.13096 -0.00000 -0.00035 0.00013 -0.00022 -3.13119 D248 0.99110 0.00001 -0.00021 0.00023 0.00001 0.99112 D249 -1.09220 0.00000 -0.00023 0.00012 -0.00010 -1.09230 D250 -1.11570 -0.00002 -0.00058 0.00021 -0.00037 -1.11607 D251 3.00637 -0.00000 -0.00044 0.00031 -0.00013 3.00624 D252 0.92307 -0.00001 -0.00046 0.00021 -0.00025 0.92282 D253 1.26218 0.00000 0.00034 -0.00038 -0.00004 1.26214 D254 -0.91551 -0.00000 0.00042 -0.00055 -0.00014 -0.91564 D255 -2.94375 0.00000 0.00038 -0.00055 -0.00017 -2.94392 D256 1.59896 -0.00028 -0.00502 -0.00085 -0.00588 1.59307 D257 -0.55253 -0.00015 -0.00609 -0.00050 -0.00659 -0.55912 D258 -2.63005 -0.00020 -0.00541 -0.00057 -0.00597 -2.63602 D259 -2.97052 -0.00005 -0.00093 -0.00259 -0.00351 -2.97403 D260 -0.87597 -0.00005 -0.00072 -0.00261 -0.00333 -0.87930 D261 1.23563 -0.00000 -0.00082 -0.00240 -0.00322 1.23241 D262 1.12486 -0.00000 -0.00071 0.00058 -0.00012 1.12474 D263 -3.00749 0.00000 -0.00058 0.00037 -0.00021 -3.00771 D264 -0.92695 0.00001 -0.00062 0.00048 -0.00013 -0.92709 Item Value Threshold Converged? Maximum Force 0.005458 0.002500 NO RMS Force 0.000483 0.001667 YES Maximum Displacement 0.031139 0.010000 NO RMS Displacement 0.007116 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087139 0.691260 1.583248 2 6 0 -0.692375 -0.646658 1.477144 3 8 0 0.836545 0.749037 0.358527 4 6 0 -0.823363 1.919133 1.744316 5 8 0 -1.942927 -0.683996 2.189188 6 6 0 0.044343 -1.836616 2.097309 7 6 0 1.824082 1.724141 0.228992 8 6 0 -2.076301 1.664851 2.582083 9 8 0 -0.064308 2.968848 2.354662 10 6 0 -2.799726 0.422099 2.080766 11 8 0 1.374726 -1.949433 1.611087 12 8 0 2.834750 1.109904 -0.572662 13 6 0 1.312027 3.036746 -0.431039 14 8 0 -2.898682 2.829163 2.569568 15 8 0 -3.203456 0.719130 0.749664 16 6 0 1.765592 -3.213788 1.158960 17 6 0 4.034086 1.881030 -0.754851 18 6 0 2.430855 3.698541 -1.236570 19 8 0 0.184588 2.767356 -1.258811 20 6 0 -4.022209 -0.251950 0.078806 21 8 0 1.460254 -3.426508 -0.210079 22 6 0 3.278740 -3.354705 1.385256 23 6 0 3.789207 3.395443 -0.615689 24 6 0 5.160048 1.338949 0.122763 25 8 0 2.170419 5.092095 -1.300850 26 6 0 -3.730776 -0.095780 -1.427537 27 6 0 -5.511171 -0.009321 0.378952 28 6 0 2.111599 -2.527058 -1.129099 29 6 0 3.994027 -2.357265 0.478181 30 8 0 3.582916 -3.148187 2.748730 31 8 0 4.756245 4.145067 -1.355824 32 8 0 5.646934 0.140015 -0.468828 33 8 0 -4.618236 -0.926530 -2.199880 34 6 0 -2.311881 -0.480744 -1.824886 35 6 0 -6.387232 -0.893951 -0.523935 36 8 0 -5.823077 -0.184345 1.757683 37 6 0 3.647972 -2.659446 -0.981146 38 6 0 1.664807 -2.905497 -2.527107 39 8 0 5.415494 -2.363756 0.744560 40 6 0 -5.986787 -0.708879 -1.992316 41 8 0 -2.021264 -1.772850 -1.323034 42 8 0 -7.772848 -0.683465 -0.337915 43 8 0 4.380106 -1.884634 -1.906744 44 8 0 0.317528 -2.463071 -2.731961 45 8 0 -6.403367 0.604424 -2.343570 46 1 0 0.780317 0.668270 2.437578 47 1 0 -0.876659 -0.844183 0.419773 48 1 0 -1.142472 2.215895 0.738079 49 1 0 -0.534658 -2.740815 1.878868 50 1 0 0.077987 -1.703303 3.187122 51 1 0 2.236316 1.979708 1.219353 52 1 0 -1.794517 1.498864 3.626732 53 1 0 -0.712210 3.672762 2.535349 54 1 0 -3.671567 0.176771 2.690167 55 1 0 1.031845 3.715667 0.382840 56 1 0 -3.366081 2.804785 1.715848 57 1 0 1.226218 -4.004613 1.692496 58 1 0 4.334266 1.720226 -1.797265 59 1 0 2.423850 3.256908 -2.246058 60 1 0 -0.070063 3.623461 -1.640589 61 1 0 -3.725838 -1.258799 0.393035 62 1 0 3.556287 -4.377382 1.076904 63 1 0 3.793210 3.719201 0.436444 64 1 0 4.788796 1.170561 1.142555 65 1 0 5.978433 2.075355 0.178275 66 1 0 2.964173 5.489102 -1.698866 67 1 0 -3.890812 0.956777 -1.701096 68 1 0 -5.731107 1.043852 0.168039 69 1 0 1.816139 -1.491122 -0.921892 70 1 0 3.653744 -1.349718 0.733038 71 1 0 4.548995 -3.046960 2.787881 72 1 0 5.550433 4.256061 -0.812950 73 1 0 5.787838 -0.562444 0.197607 74 1 0 -2.260959 -0.454730 -2.924493 75 1 0 -1.616963 0.278988 -1.440297 76 1 0 -6.204595 -1.946380 -0.267919 77 1 0 -5.973978 -1.130514 1.914891 78 1 0 3.908293 -3.710023 -1.192235 79 1 0 1.736254 -3.996622 -2.641365 80 1 0 2.338526 -2.422935 -3.245016 81 1 0 5.843196 -2.922323 0.073659 82 1 0 -6.493537 -1.451941 -2.619457 83 1 0 -1.145996 -2.045068 -1.666903 84 1 0 -7.967459 0.183153 -0.734050 85 1 0 4.570479 -1.004942 -1.517128 86 1 0 -0.005548 -2.840924 -3.563095 87 1 0 -6.275523 0.710052 -3.299547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0996496 0.0473005 0.0408614 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6939.9564974219 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33892603 A.U. after 9 cycles Convg = 0.5166D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004374006 RMS 0.000366324 Step number 132 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 4.19D-02 DXMaxT set to 4.31D-01 Eigenvalues --- 0.00175 0.00198 0.00223 0.00245 0.00281 Eigenvalues --- 0.00300 0.00362 0.00394 0.00428 0.00456 Eigenvalues --- 0.00540 0.00599 0.00644 0.00664 0.00712 Eigenvalues --- 0.00738 0.00763 0.00881 0.00952 0.00989 Eigenvalues --- 0.01052 0.01072 0.01184 0.01196 0.01278 Eigenvalues --- 0.01332 0.01390 0.01426 0.01487 0.01629 Eigenvalues --- 0.02194 0.02437 0.02583 0.02658 0.02915 Eigenvalues --- 0.02993 0.03021 0.03096 0.03255 0.03375 Eigenvalues --- 0.03457 0.03863 0.04193 0.04339 0.04377 Eigenvalues --- 0.04483 0.04533 0.04577 0.04588 0.04656 Eigenvalues --- 0.04675 0.04728 0.04834 0.04879 0.04929 Eigenvalues --- 0.04947 0.05002 0.05039 0.05120 0.05219 Eigenvalues --- 0.05269 0.05314 0.05346 0.05411 0.05574 Eigenvalues --- 0.05613 0.05714 0.05778 0.05866 0.05921 Eigenvalues --- 0.05944 0.06004 0.06065 0.06124 0.06233 Eigenvalues --- 0.06328 0.06340 0.06458 0.06508 0.06601 Eigenvalues --- 0.06734 0.06767 0.06821 0.06885 0.06963 Eigenvalues --- 0.07082 0.07120 0.07175 0.07256 0.07340 Eigenvalues --- 0.07419 0.07582 0.07652 0.07916 0.08096 Eigenvalues --- 0.08385 0.08597 0.08891 0.09054 0.09259 Eigenvalues --- 0.09740 0.10183 0.10483 0.10799 0.10811 Eigenvalues --- 0.11105 0.11253 0.11289 0.11439 0.11577 Eigenvalues --- 0.11900 0.12567 0.12827 0.13644 0.13781 Eigenvalues --- 0.13833 0.13920 0.14335 0.14897 0.15372 Eigenvalues --- 0.15849 0.15916 0.16009 0.16012 0.16071 Eigenvalues --- 0.16119 0.16143 0.16191 0.16223 0.16365 Eigenvalues --- 0.16481 0.16740 0.16850 0.17066 0.17249 Eigenvalues --- 0.17402 0.17712 0.18035 0.18414 0.18743 Eigenvalues --- 0.19035 0.19068 0.19384 0.19710 0.19937 Eigenvalues --- 0.20024 0.20089 0.20562 0.20623 0.21264 Eigenvalues --- 0.21730 0.22169 0.22325 0.22595 0.23219 Eigenvalues --- 0.23707 0.24514 0.24859 0.25620 0.26085 Eigenvalues --- 0.26155 0.26409 0.26654 0.26892 0.27004 Eigenvalues --- 0.27189 0.27448 0.27549 0.27767 0.27920 Eigenvalues --- 0.28107 0.28242 0.28442 0.29035 0.29103 Eigenvalues --- 0.29962 0.30639 0.31713 0.33745 0.33999 Eigenvalues --- 0.34187 0.34199 0.34224 0.34246 0.34275 Eigenvalues --- 0.34282 0.34311 0.34321 0.34370 0.34391 Eigenvalues --- 0.34420 0.34431 0.34445 0.34456 0.34490 Eigenvalues --- 0.34528 0.34552 0.34590 0.34605 0.34631 Eigenvalues --- 0.34647 0.34748 0.34768 0.34801 0.34852 Eigenvalues --- 0.34969 0.35467 0.35811 0.37100 0.37536 Eigenvalues --- 0.37832 0.38120 0.38426 0.38683 0.38910 Eigenvalues --- 0.38935 0.39345 0.39875 0.40198 0.40582 Eigenvalues --- 0.41020 0.41130 0.41205 0.41448 0.41709 Eigenvalues --- 0.41880 0.42021 0.42174 0.42280 0.42978 Eigenvalues --- 0.43237 0.44582 0.45797 0.45823 0.49965 Eigenvalues --- 0.51002 0.51052 0.51191 0.51252 0.51274 Eigenvalues --- 0.51347 0.51392 0.51427 0.51486 0.51515 Eigenvalues --- 0.51697 0.51925 0.52352 0.58604 0.64341 Eigenvalues --- 0.66074 0.82350 1.76097 4.51404 11.84440 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the redundancy. E 1 DIIS coeff's: 2.75539 -1.60554 0.07016 0.07427 -0.29429 Cosine: 0.987 > 0.670 Length: 0.976 GDIIS step was calculated using 5 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.02206493 RMS(Int)= 0.00012373 Iteration 2 RMS(Cart)= 0.00077932 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93299 -0.00047 0.00035 -0.00004 0.00032 2.93331 R2 2.71549 -0.00016 -0.00023 -0.00025 -0.00049 2.71500 R3 2.90467 -0.00011 -0.00039 0.00001 -0.00037 2.90429 R4 2.07947 -0.00001 0.00014 0.00002 0.00016 2.07963 R5 2.72034 -0.00023 -0.00014 0.00007 -0.00007 2.72027 R6 2.89280 -0.00052 -0.00006 0.00005 -0.00002 2.89278 R7 2.06232 -0.00003 0.00024 0.00004 0.00029 2.06261 R8 2.63401 -0.00021 0.00019 -0.00004 0.00015 2.63415 R9 2.88848 0.00005 0.00022 0.00001 0.00023 2.88871 R10 2.70606 -0.00002 -0.00022 0.00006 -0.00016 2.70590 R11 2.07217 0.00001 0.00012 -0.00000 0.00012 2.07229 R12 2.65189 -0.00006 -0.00009 0.00009 -0.00001 2.65188 R13 2.68518 -0.00031 -0.00133 -0.00003 -0.00136 2.68383 R14 2.07055 0.00001 0.00028 0.00002 0.00030 2.07085 R15 2.07577 -0.00002 -0.00004 -0.00011 -0.00015 2.07562 R16 2.69998 -0.00014 -0.00008 0.00033 0.00025 2.70023 R17 2.94019 -0.00006 -0.00071 0.00012 -0.00059 2.93960 R18 2.08390 -0.00000 0.00001 -0.00001 -0.00000 2.08390 R19 2.87778 0.00024 -0.00030 0.00008 -0.00023 2.87756 R20 2.69383 -0.00000 0.00004 -0.00016 -0.00012 2.69371 R21 2.06858 -0.00000 0.00002 0.00001 0.00003 2.06861 R22 1.83986 0.00002 0.00005 -0.00004 0.00001 1.83987 R23 2.68784 0.00004 0.00042 0.00003 0.00045 2.68829 R24 2.06289 -0.00000 -0.00010 0.00001 -0.00009 2.06279 R25 2.64277 -0.00043 0.00004 0.00011 0.00015 2.64292 R26 2.71637 -0.00036 -0.00055 0.00024 -0.00031 2.71605 R27 2.88988 0.00019 0.00037 -0.00022 0.00015 2.89003 R28 2.69171 0.00001 -0.00018 -0.00004 -0.00022 2.69150 R29 2.07167 -0.00002 -0.00004 -0.00005 -0.00009 2.07158 R30 1.83983 0.00001 -0.00000 -0.00001 -0.00001 1.83982 R31 2.71450 0.00003 -0.00024 0.00002 -0.00021 2.71429 R32 2.68098 -0.00021 -0.00077 0.00009 -0.00067 2.68031 R33 2.90347 0.00003 0.00104 -0.00000 0.00104 2.90452 R34 2.07094 0.00003 -0.00005 0.00007 0.00003 2.07097 R35 2.91090 0.00010 0.00028 -0.00026 0.00001 2.91092 R36 2.88569 0.00036 0.00016 0.00004 0.00019 2.88588 R37 2.07233 0.00000 0.00012 -0.00002 0.00010 2.07243 R38 2.87988 0.00013 0.00017 0.00026 0.00044 2.88032 R39 2.68178 -0.00000 -0.00013 -0.00004 -0.00017 2.68161 R40 2.08226 -0.00000 0.00007 -0.00004 0.00003 2.08229 R41 1.83558 -0.00001 -0.00006 0.00003 -0.00004 1.83554 R42 2.91434 0.00015 0.00003 -0.00013 -0.00010 2.91424 R43 2.90672 -0.00003 -0.00039 0.00008 -0.00031 2.90641 R44 2.07037 -0.00001 0.00005 -0.00004 0.00001 2.07038 R45 2.72400 -0.00039 0.00017 0.00011 0.00028 2.72428 R46 2.88411 0.00066 -0.00011 0.00031 0.00021 2.88432 R47 2.66862 -0.00001 -0.00001 -0.00009 -0.00010 2.66852 R48 2.08554 0.00001 -0.00028 0.00001 -0.00027 2.08527 R49 2.70231 0.00002 -0.00013 0.00045 0.00032 2.70262 R50 2.08026 0.00001 0.00013 -0.00013 0.00000 2.08026 R51 2.68878 0.00026 -0.00045 0.00041 -0.00004 2.68875 R52 2.07540 -0.00001 0.00006 -0.00013 -0.00007 2.07533 R53 2.08310 -0.00003 0.00011 -0.00019 -0.00009 2.08301 R54 1.83807 -0.00000 -0.00002 0.00005 0.00003 1.83810 R55 2.72163 0.00000 -0.00015 0.00010 -0.00005 2.72158 R56 2.87794 0.00022 -0.00020 0.00012 -0.00007 2.87787 R57 2.07726 -0.00000 0.00010 -0.00009 0.00001 2.07727 R58 2.90628 0.00001 -0.00012 0.00008 -0.00004 2.90625 R59 2.69166 0.00001 0.00045 -0.00011 0.00035 2.69201 R60 2.07184 -0.00000 0.00009 -0.00005 0.00004 2.07188 R61 2.92747 -0.00017 -0.00021 -0.00008 -0.00029 2.92718 R62 2.86421 -0.00007 -0.00010 0.00022 0.00012 2.86433 R63 2.07302 0.00000 -0.00005 0.00000 -0.00005 2.07297 R64 2.89116 0.00022 -0.00044 0.00010 -0.00034 2.89081 R65 2.73297 -0.00004 -0.00044 -0.00017 -0.00061 2.73236 R66 2.06655 0.00003 0.00010 0.00003 0.00012 2.06667 R67 1.83711 -0.00001 -0.00007 0.00001 -0.00006 1.83705 R68 1.82998 -0.00000 0.00006 -0.00006 0.00000 1.82998 R69 1.84907 0.00008 -0.00024 0.00028 0.00004 1.84911 R70 2.64790 0.00004 -0.00008 0.00003 -0.00005 2.64785 R71 2.67638 0.00014 0.00031 -0.00030 0.00001 2.67639 R72 2.08076 0.00000 -0.00005 0.00006 0.00001 2.08078 R73 2.07699 -0.00000 0.00003 -0.00003 -0.00000 2.07699 R74 2.89736 -0.00001 0.00002 0.00005 0.00008 2.89744 R75 2.67170 -0.00003 0.00009 -0.00006 0.00003 2.67173 R76 2.07570 -0.00000 -0.00015 0.00006 -0.00009 2.07561 R77 1.83481 -0.00000 -0.00014 0.00007 -0.00007 1.83474 R78 2.66785 0.00008 0.00045 0.00011 0.00056 2.66842 R79 2.08388 -0.00001 -0.00035 -0.00005 -0.00040 2.08348 R80 2.70757 0.00016 -0.00014 -0.00009 -0.00023 2.70734 R81 2.07759 0.00001 0.00009 -0.00006 0.00003 2.07762 R82 2.07195 -0.00000 0.00006 -0.00003 0.00004 2.07199 R83 1.83706 -0.00003 -0.00004 -0.00001 -0.00005 1.83701 R84 2.68692 -0.00002 0.00002 0.00019 0.00021 2.68713 R85 2.07202 -0.00000 -0.00004 -0.00003 -0.00007 2.07196 R86 1.85004 0.00007 0.00007 0.00018 0.00025 1.85030 R87 1.83782 -0.00002 0.00006 -0.00000 0.00005 1.83788 R88 1.85338 -0.00001 -0.00015 0.00021 0.00005 1.85343 R89 1.83015 0.00000 0.00009 0.00002 0.00010 1.83025 R90 1.83351 -0.00000 -0.00006 0.00004 -0.00002 1.83350 A1 1.81143 -0.00072 0.00214 -0.00097 0.00117 1.81260 A2 1.98042 0.00011 0.00098 0.00033 0.00131 1.98174 A3 1.92991 -0.00020 -0.00176 0.00018 -0.00158 1.92832 A4 1.94563 0.00101 0.00005 0.00016 0.00020 1.94583 A5 1.91136 -0.00048 -0.00037 0.00031 -0.00006 1.91130 A6 1.88439 0.00023 -0.00100 -0.00001 -0.00101 1.88337 A7 2.00959 0.00015 -0.00124 0.00029 -0.00095 2.00864 A8 1.98306 -0.00185 -0.00332 -0.00121 -0.00454 1.97852 A9 1.88290 0.00064 0.00229 0.00028 0.00258 1.88548 A10 1.76963 0.00153 0.00032 0.00015 0.00045 1.77009 A11 1.90483 -0.00036 0.00073 -0.00012 0.00062 1.90544 A12 1.91037 -0.00009 0.00126 0.00064 0.00191 1.91228 A13 2.06784 0.00042 -0.00119 -0.00016 -0.00134 2.06649 A14 1.99336 -0.00010 -0.00035 -0.00048 -0.00082 1.99254 A15 1.89257 0.00014 0.00017 -0.00013 0.00004 1.89261 A16 1.86755 -0.00007 0.00016 0.00028 0.00044 1.86799 A17 1.89953 0.00009 -0.00080 0.00007 -0.00073 1.89880 A18 1.88539 -0.00005 0.00073 0.00039 0.00112 1.88651 A19 1.92516 -0.00001 0.00012 -0.00014 -0.00001 1.92514 A20 2.06205 -0.00028 0.00023 0.00022 0.00046 2.06251 A21 1.95377 -0.00437 0.00200 -0.00006 0.00194 1.95571 A22 1.88221 0.00096 0.00018 0.00034 0.00052 1.88273 A23 1.89899 0.00124 0.00047 -0.00021 0.00026 1.89925 A24 1.94016 0.00105 -0.00057 0.00004 -0.00053 1.93963 A25 1.89700 0.00160 -0.00095 -0.00024 -0.00119 1.89581 A26 1.89034 -0.00038 -0.00119 0.00013 -0.00107 1.88927 A27 1.82612 -0.00075 0.00072 0.00047 0.00119 1.82731 A28 1.97843 0.00091 -0.00010 -0.00016 -0.00026 1.97817 A29 1.92146 -0.00029 -0.00041 -0.00022 -0.00064 1.92082 A30 1.93635 0.00031 0.00001 0.00051 0.00051 1.93686 A31 1.91675 -0.00025 -0.00029 -0.00033 -0.00062 1.91613 A32 1.88440 0.00004 0.00007 -0.00026 -0.00019 1.88421 A33 1.92275 -0.00006 0.00028 -0.00024 0.00004 1.92278 A34 1.90943 -0.00009 -0.00027 0.00026 -0.00001 1.90942 A35 1.91482 0.00010 -0.00042 -0.00000 -0.00042 1.91440 A36 1.97098 0.00012 0.00030 -0.00019 0.00010 1.97109 A37 1.88883 -0.00007 -0.00003 0.00025 0.00022 1.88905 A38 1.85536 -0.00001 0.00010 -0.00005 0.00005 1.85541 A39 1.83004 -0.00003 -0.00043 0.00032 -0.00011 1.82993 A40 1.90472 -0.00003 0.00030 0.00029 0.00058 1.90530 A41 1.99348 -0.00012 -0.00017 0.00030 0.00013 1.99361 A42 1.84144 -0.00005 0.00011 -0.00007 0.00004 1.84148 A43 1.84679 0.00008 -0.00045 -0.00056 -0.00100 1.84578 A44 1.95954 -0.00002 0.00036 -0.00004 0.00032 1.95986 A45 1.92056 0.00013 -0.00012 0.00009 -0.00002 1.92053 A46 2.03095 0.00208 0.00609 0.00011 0.00620 2.03715 A47 2.01605 -0.00002 -0.00071 0.00059 -0.00012 2.01593 A48 1.92598 -0.00024 -0.00047 -0.00009 -0.00055 1.92543 A49 1.92567 0.00008 -0.00026 0.00019 -0.00006 1.92560 A50 1.86673 0.00006 -0.00012 -0.00017 -0.00029 1.86645 A51 1.93352 0.00004 0.00044 0.00028 0.00072 1.93424 A52 1.88603 0.00009 0.00048 -0.00025 0.00023 1.88626 A53 1.92439 -0.00003 -0.00009 0.00000 -0.00009 1.92430 A54 1.83817 -0.00001 0.00000 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1.00349 0.00000 0.00129 -0.00107 0.00022 1.00371 D162 3.01845 0.00000 0.00191 -0.00123 0.00068 3.01913 D163 1.03665 -0.00021 -0.00601 -0.00245 -0.00846 1.02819 D164 -3.14024 0.00014 -0.00670 -0.00335 -0.01005 3.13290 D165 -1.06257 -0.00008 -0.00788 -0.00278 -0.01065 -1.07323 D166 -1.04520 -0.00000 -0.00629 -0.00075 -0.00703 -1.05224 D167 3.04876 -0.00001 -0.00611 0.00014 -0.00596 3.04280 D168 1.03904 -0.00000 -0.00753 -0.00052 -0.00804 1.03100 D169 3.11736 0.00004 -0.00401 -0.00051 -0.00451 3.11284 D170 0.92814 0.00003 -0.00382 0.00038 -0.00345 0.92469 D171 -1.08159 0.00004 -0.00524 -0.00029 -0.00552 -1.08711 D172 0.97750 -0.00003 -0.00551 -0.00053 -0.00604 0.97146 D173 -1.21172 -0.00004 -0.00533 0.00036 -0.00497 -1.21669 D174 3.06174 -0.00002 -0.00674 -0.00030 -0.00705 3.05469 D175 -2.92061 0.00018 0.00240 -0.00109 0.00131 -2.91929 D176 -0.81635 -0.00019 -0.00131 -0.00116 -0.00248 -0.81882 D177 1.30571 0.00000 0.00084 -0.00111 -0.00027 1.30544 D178 -1.47515 0.00004 0.00935 -0.01717 -0.00782 -1.48297 D179 2.76748 -0.00009 0.00908 -0.01741 -0.00833 2.75914 D180 0.69764 -0.00001 0.00960 -0.01830 -0.00870 0.68894 D181 -2.37688 -0.00007 -0.00339 0.00604 0.00265 -2.37422 D182 -0.26341 0.00003 -0.00279 0.00603 0.00324 -0.26017 D183 1.81977 -0.00019 -0.00278 0.00627 0.00349 1.82327 D184 0.98859 -0.00006 -0.00148 0.00022 -0.00127 0.98732 D185 -3.12480 0.00013 -0.00119 -0.00023 -0.00143 -3.12623 D186 -1.08625 0.00002 -0.00133 0.00006 -0.00127 -1.08752 D187 0.90496 0.00005 0.00175 -0.00018 0.00157 0.90653 D188 3.01643 0.00005 0.00190 -0.00011 0.00179 3.01822 D189 -1.23727 0.00000 0.00173 -0.00013 0.00160 -1.23567 D190 -1.22698 0.00001 0.00095 0.00008 0.00103 -1.22595 D191 0.88449 0.00001 0.00111 0.00015 0.00125 0.88574 D192 2.91397 -0.00004 0.00093 0.00013 0.00106 2.91503 D193 3.00619 0.00004 0.00109 -0.00014 0.00095 3.00715 D194 -1.16552 0.00004 0.00125 -0.00007 0.00118 -1.16435 D195 0.86396 -0.00001 0.00107 -0.00009 0.00099 0.86494 D196 -0.91132 -0.00001 -0.00181 0.00080 -0.00102 -0.91233 D197 -3.10060 -0.00000 -0.00190 0.00105 -0.00085 -3.10145 D198 1.13258 0.00000 -0.00131 0.00077 -0.00054 1.13204 D199 -3.10877 -0.00001 -0.00143 0.00064 -0.00079 -3.10956 D200 0.98513 -0.00000 -0.00153 0.00090 -0.00063 0.98450 D201 -1.06488 -0.00000 -0.00093 0.00062 -0.00032 -1.06519 D202 1.15365 -0.00001 -0.00186 0.00087 -0.00099 1.15265 D203 -1.03563 0.00000 -0.00196 0.00112 -0.00083 -1.03647 D204 -3.08564 0.00000 -0.00136 0.00084 -0.00052 -3.08616 D205 -1.46805 0.00001 -0.01276 0.00595 -0.00681 -1.47486 D206 0.70847 0.00001 -0.01357 0.00624 -0.00733 0.70114 D207 2.77022 0.00001 -0.01336 0.00611 -0.00724 2.76298 D208 -1.00487 0.00008 0.00322 0.00078 0.00401 -1.00086 D209 3.06845 -0.00005 0.00231 0.00013 0.00244 3.07089 D210 1.02783 0.00004 0.00388 0.00056 0.00445 1.03227 D211 -3.07206 0.00007 0.00391 0.00135 0.00526 -3.06680 D212 1.00126 -0.00007 0.00300 0.00070 0.00369 1.00496 D213 -1.03936 0.00003 0.00457 0.00113 0.00570 -1.03366 D214 1.10556 0.00005 0.00377 0.00107 0.00485 1.11041 D215 -1.10430 -0.00009 0.00286 0.00042 0.00328 -1.10102 D216 3.13826 0.00001 0.00443 0.00086 0.00529 -3.13963 D217 1.30051 -0.00015 -0.00436 -0.00217 -0.00652 1.29399 D218 -0.81251 -0.00013 -0.00471 -0.00214 -0.00684 -0.81935 D219 -2.88287 -0.00015 -0.00451 -0.00228 -0.00679 -2.88966 D220 -2.89343 0.00007 -0.00419 -0.00252 -0.00671 -2.90015 D221 1.27674 0.00009 -0.00454 -0.00249 -0.00703 1.26970 D222 -0.79362 0.00007 -0.00434 -0.00264 -0.00698 -0.80061 D223 -0.78839 0.00003 -0.00298 -0.00246 -0.00545 -0.79384 D224 -2.90141 0.00005 -0.00333 -0.00244 -0.00577 -2.90718 D225 1.31141 0.00003 -0.00314 -0.00258 -0.00572 1.30569 D226 1.04580 0.00013 0.00324 0.00100 0.00423 1.05003 D227 -3.02422 -0.00014 0.00555 0.00140 0.00695 -3.01728 D228 -0.97295 -0.00004 0.00258 0.00128 0.00386 -0.96909 D229 -3.07891 0.00036 0.00451 0.00018 0.00469 -3.07421 D230 -0.86574 0.00009 0.00683 0.00058 0.00741 -0.85833 D231 1.18553 0.00019 0.00385 0.00047 0.00432 1.18985 D232 -1.02790 0.00017 0.00532 0.00085 0.00617 -1.02173 D233 1.18526 -0.00010 0.00763 0.00126 0.00889 1.19415 D234 -3.04665 0.00000 0.00466 0.00114 0.00580 -3.04085 D235 1.72120 0.00007 0.02310 0.00893 0.03202 1.75322 D236 -0.42770 -0.00004 0.02430 0.00980 0.03411 -0.39359 D237 -2.51912 0.00008 0.02354 0.00931 0.03285 -2.48627 D238 -1.00595 0.00002 0.00164 -0.00036 0.00128 -1.00467 D239 1.08114 0.00001 0.00103 0.00047 0.00151 1.08265 D240 -3.09694 0.00001 0.00135 -0.00011 0.00124 -3.09570 D241 3.03645 0.00000 -0.00550 0.00354 -0.00196 3.03448 D242 0.96966 -0.00003 -0.00577 0.00360 -0.00217 0.96749 D243 -1.13925 0.00007 -0.00520 0.00363 -0.00158 -1.14082 D244 0.94354 -0.00000 0.00038 -0.00020 0.00018 0.94371 D245 -1.21734 0.00000 0.00086 -0.00087 -0.00002 -1.21736 D246 2.98242 0.00001 0.00071 -0.00042 0.00029 2.98272 D247 -3.13119 -0.00000 0.00059 -0.00053 0.00007 -3.13112 D248 0.99112 -0.00000 0.00107 -0.00120 -0.00013 0.99099 D249 -1.09230 0.00000 0.00093 -0.00074 0.00018 -1.09212 D250 -1.11607 -0.00001 0.00001 -0.00019 -0.00018 -1.11625 D251 3.00624 -0.00001 0.00048 -0.00086 -0.00038 3.00586 D252 0.92282 -0.00000 0.00034 -0.00041 -0.00007 0.92276 D253 1.26214 -0.00000 -0.00276 0.00273 -0.00002 1.26211 D254 -0.91564 -0.00000 -0.00282 0.00291 0.00009 -0.91555 D255 -2.94392 -0.00000 -0.00287 0.00281 -0.00006 -2.94398 D256 1.59307 -0.00021 -0.01713 0.00180 -0.01534 1.57773 D257 -0.55912 -0.00011 -0.01924 0.00125 -0.01798 -0.57710 D258 -2.63602 -0.00016 -0.01753 0.00134 -0.01619 -2.65221 D259 -2.97403 -0.00003 -0.00765 0.00475 -0.00290 -2.97693 D260 -0.87930 -0.00005 -0.00730 0.00484 -0.00246 -0.88176 D261 1.23241 -0.00001 -0.00711 0.00436 -0.00275 1.22966 D262 1.12474 -0.00001 0.00062 0.00064 0.00126 1.12600 D263 -3.00771 0.00001 0.00037 0.00118 0.00155 -3.00616 D264 -0.92709 0.00001 0.00040 0.00096 0.00136 -0.92573 Item Value Threshold Converged? Maximum Force 0.004374 0.002500 NO RMS Force 0.000366 0.001667 YES Maximum Displacement 0.107500 0.010000 NO RMS Displacement 0.021917 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085479 0.713955 1.577288 2 6 0 -0.691991 -0.626391 1.485297 3 8 0 0.838214 0.759675 0.354402 4 6 0 -0.825291 1.943176 1.724033 5 8 0 -1.942978 -0.656416 2.196850 6 6 0 0.049015 -1.803087 2.125319 7 6 0 1.835135 1.725339 0.225202 8 6 0 -2.078303 1.696835 2.564277 9 8 0 -0.067429 2.999260 2.324594 10 6 0 -2.800322 0.448022 2.076541 11 8 0 1.368193 -1.942082 1.617901 12 8 0 2.846764 1.098460 -0.565615 13 6 0 1.338288 3.038248 -0.445031 14 8 0 -2.901710 2.860134 2.538895 15 8 0 -3.203533 0.731341 0.742043 16 6 0 1.733036 -3.209892 1.153618 17 6 0 4.053814 1.858467 -0.742181 18 6 0 2.468713 3.686666 -1.245385 19 8 0 0.214597 2.773454 -1.279160 20 6 0 -4.023296 -0.245280 0.080775 21 8 0 1.424710 -3.406017 -0.216860 22 6 0 3.243662 -3.380288 1.380230 23 6 0 3.819940 3.375468 -0.612513 24 6 0 5.168366 1.311455 0.147040 25 8 0 2.221001 5.081976 -1.319203 26 6 0 -3.733662 -0.100184 -1.426966 27 6 0 -5.511973 -0.001392 0.380480 28 6 0 2.094779 -2.515591 -1.131427 29 6 0 3.973930 -2.383253 0.484535 30 8 0 3.548611 -3.193420 2.746309 31 8 0 4.799593 4.113142 -1.348377 32 8 0 5.649994 0.105676 -0.434816 33 8 0 -4.621115 -0.936876 -2.192825 34 6 0 -2.314778 -0.487134 -1.822269 35 6 0 -6.387797 -0.894295 -0.514424 36 8 0 -5.822590 -0.165824 1.760994 37 6 0 3.628165 -2.671800 -0.977426 38 6 0 1.649649 -2.887050 -2.531903 39 8 0 5.394451 -2.407063 0.753217 40 6 0 -5.989643 -0.719727 -1.984757 41 8 0 -2.022962 -1.775988 -1.312792 42 8 0 -7.773511 -0.684507 -0.328225 43 8 0 4.377987 -1.905108 -1.896056 44 8 0 0.307223 -2.432234 -2.740596 45 8 0 -6.408902 0.590265 -2.345508 46 1 0 0.776327 0.700456 2.433813 47 1 0 -0.874360 -0.839457 0.430459 48 1 0 -1.143265 2.229613 0.714383 49 1 0 -0.540639 -2.709268 1.946368 50 1 0 0.105902 -1.638351 3.209776 51 1 0 2.242790 1.983037 1.216904 52 1 0 -1.796201 1.542718 3.610674 53 1 0 -0.715591 3.705321 2.495752 54 1 0 -3.672358 0.208548 2.687899 55 1 0 1.057691 3.723256 0.363522 56 1 0 -3.370100 2.825101 1.686096 57 1 0 1.177764 -3.994174 1.680491 58 1 0 4.361188 1.690167 -1.781366 59 1 0 2.465582 3.239685 -2.252551 60 1 0 -0.031050 3.629636 -1.666570 61 1 0 -3.725977 -1.249520 0.402385 62 1 0 3.505073 -4.403797 1.061233 63 1 0 3.818578 3.704219 0.438078 64 1 0 4.788190 1.151485 1.164860 65 1 0 5.992281 2.041444 0.204544 66 1 0 3.021208 5.469580 -1.713586 67 1 0 -3.894532 0.950320 -1.707850 68 1 0 -5.733191 1.049814 0.161151 69 1 0 1.812847 -1.475784 -0.924905 70 1 0 3.642811 -1.374429 0.746593 71 1 0 4.516107 -3.108541 2.788466 72 1 0 5.587467 4.226507 -0.796859 73 1 0 5.778249 -0.596765 0.234215 74 1 0 -2.264167 -0.467653 -2.922032 75 1 0 -1.619798 0.275030 -1.442637 76 1 0 -6.203548 -1.944428 -0.250454 77 1 0 -5.978799 -1.110025 1.924495 78 1 0 3.873465 -3.724717 -1.193670 79 1 0 1.711992 -3.978480 -2.648703 80 1 0 2.330074 -2.408730 -3.246349 81 1 0 5.820571 -2.940201 0.060994 82 1 0 -6.496266 -1.468181 -2.605496 83 1 0 -1.148178 -2.048629 -1.657935 84 1 0 -7.969609 0.178807 -0.730858 85 1 0 4.568185 -1.025060 -1.507089 86 1 0 -0.015154 -2.803382 -3.575081 87 1 0 -6.283893 0.688435 -3.302645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0996905 0.0472962 0.0408323 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6939.7980564807 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33896638 A.U. after 11 cycles Convg = 0.1040D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002151500 RMS 0.000211310 Step number 133 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.39D-01 DXMaxT set to 4.31D-01 Eigenvalues --- 0.00174 0.00203 0.00217 0.00253 0.00294 Eigenvalues --- 0.00302 0.00367 0.00390 0.00431 0.00456 Eigenvalues --- 0.00537 0.00602 0.00642 0.00666 0.00693 Eigenvalues --- 0.00739 0.00767 0.00877 0.00947 0.00982 Eigenvalues --- 0.01051 0.01073 0.01186 0.01194 0.01276 Eigenvalues --- 0.01333 0.01388 0.01431 0.01488 0.01626 Eigenvalues --- 0.02190 0.02436 0.02585 0.02658 0.02909 Eigenvalues --- 0.02992 0.03020 0.03087 0.03253 0.03387 Eigenvalues --- 0.03459 0.03869 0.04198 0.04340 0.04380 Eigenvalues --- 0.04480 0.04536 0.04566 0.04587 0.04658 Eigenvalues --- 0.04677 0.04731 0.04833 0.04885 0.04930 Eigenvalues --- 0.04948 0.05004 0.05044 0.05121 0.05221 Eigenvalues --- 0.05269 0.05314 0.05347 0.05416 0.05572 Eigenvalues --- 0.05617 0.05724 0.05775 0.05868 0.05922 Eigenvalues --- 0.05943 0.06011 0.06065 0.06134 0.06233 Eigenvalues --- 0.06327 0.06332 0.06445 0.06501 0.06619 Eigenvalues --- 0.06736 0.06760 0.06823 0.06884 0.06961 Eigenvalues --- 0.07080 0.07101 0.07172 0.07236 0.07339 Eigenvalues --- 0.07413 0.07578 0.07652 0.07912 0.08091 Eigenvalues --- 0.08380 0.08592 0.08868 0.09057 0.09249 Eigenvalues --- 0.09744 0.10168 0.10482 0.10792 0.10815 Eigenvalues --- 0.11106 0.11256 0.11283 0.11441 0.11580 Eigenvalues --- 0.11899 0.12578 0.12817 0.13637 0.13783 Eigenvalues --- 0.13830 0.13860 0.14339 0.14902 0.15363 Eigenvalues --- 0.15849 0.15913 0.16012 0.16016 0.16071 Eigenvalues --- 0.16116 0.16144 0.16194 0.16220 0.16366 Eigenvalues --- 0.16488 0.16733 0.16862 0.17065 0.17232 Eigenvalues --- 0.17398 0.17696 0.18030 0.18409 0.18753 Eigenvalues --- 0.19032 0.19069 0.19372 0.19718 0.19932 Eigenvalues --- 0.20018 0.20077 0.20561 0.20621 0.21271 Eigenvalues --- 0.21670 0.22113 0.22265 0.22609 0.23208 Eigenvalues --- 0.23754 0.24516 0.24852 0.25617 0.26078 Eigenvalues --- 0.26156 0.26448 0.26652 0.26892 0.26999 Eigenvalues --- 0.27190 0.27456 0.27564 0.27754 0.27917 Eigenvalues --- 0.28108 0.28199 0.28442 0.29013 0.29119 Eigenvalues --- 0.29983 0.30645 0.31679 0.33724 0.34006 Eigenvalues --- 0.34161 0.34194 0.34224 0.34238 0.34270 Eigenvalues --- 0.34282 0.34313 0.34321 0.34370 0.34396 Eigenvalues --- 0.34420 0.34431 0.34443 0.34455 0.34490 Eigenvalues --- 0.34525 0.34551 0.34590 0.34604 0.34631 Eigenvalues --- 0.34648 0.34743 0.34766 0.34802 0.34851 Eigenvalues --- 0.34967 0.35458 0.35782 0.37102 0.37530 Eigenvalues --- 0.37868 0.38139 0.38413 0.38696 0.38886 Eigenvalues --- 0.38945 0.39396 0.39867 0.40166 0.40536 Eigenvalues --- 0.41021 0.41135 0.41192 0.41436 0.41701 Eigenvalues --- 0.41868 0.42016 0.42178 0.42280 0.42943 Eigenvalues --- 0.43226 0.44605 0.45763 0.45807 0.49940 Eigenvalues --- 0.51002 0.51050 0.51188 0.51243 0.51275 Eigenvalues --- 0.51347 0.51392 0.51431 0.51485 0.51515 Eigenvalues --- 0.51701 0.51924 0.52336 0.58151 0.64683 Eigenvalues --- 0.65742 0.82167 1.76329 4.26793 11.10414 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.482 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.86911 0.68042 -1.00967 0.39730 0.04066 DIIS coeff's: -0.09873 0.18029 -0.11398 -0.02269 0.10657 DIIS coeff's: -0.09164 0.03220 0.03017 Cosine: 0.768 > 0.500 Length: 1.008 GDIIS step was calculated using 13 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00348131 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00003534 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93331 -0.00047 -0.00006 -0.00003 -0.00009 2.93322 R2 2.71500 -0.00002 0.00020 -0.00001 0.00019 2.71519 R3 2.90429 -0.00009 0.00009 0.00001 0.00010 2.90440 R4 2.07963 0.00000 -0.00009 0.00003 -0.00006 2.07958 R5 2.72027 -0.00009 0.00004 0.00009 0.00013 2.72040 R6 2.89278 -0.00017 0.00027 0.00003 0.00030 2.89308 R7 2.06261 -0.00003 -0.00011 -0.00004 -0.00015 2.06246 R8 2.63415 -0.00031 -0.00000 -0.00018 -0.00018 2.63397 R9 2.88871 0.00008 0.00006 -0.00006 0.00000 2.88871 R10 2.70590 0.00003 0.00007 -0.00000 0.00006 2.70597 R11 2.07229 -0.00002 -0.00000 -0.00003 -0.00003 2.07225 R12 2.65188 0.00006 -0.00005 0.00019 0.00015 2.65203 R13 2.68383 -0.00000 0.00029 0.00010 0.00038 2.68421 R14 2.07085 -0.00001 -0.00005 -0.00007 -0.00011 2.07074 R15 2.07562 -0.00002 0.00000 -0.00006 -0.00006 2.07556 R16 2.70023 -0.00020 -0.00014 0.00006 -0.00009 2.70015 R17 2.93960 -0.00003 0.00014 -0.00005 0.00009 2.93969 R18 2.08390 0.00001 0.00001 0.00002 0.00003 2.08393 R19 2.87756 0.00029 0.00006 0.00004 0.00010 2.87766 R20 2.69371 0.00002 -0.00001 0.00004 0.00003 2.69374 R21 2.06861 -0.00001 -0.00001 0.00002 0.00001 2.06861 R22 1.83987 0.00000 -0.00002 -0.00000 -0.00002 1.83985 R23 2.68829 -0.00011 -0.00004 -0.00032 -0.00036 2.68793 R24 2.06279 0.00001 0.00001 0.00003 0.00004 2.06283 R25 2.64292 -0.00032 -0.00001 -0.00013 -0.00014 2.64278 R26 2.71605 -0.00032 -0.00001 0.00003 0.00002 2.71608 R27 2.89003 0.00012 -0.00001 -0.00006 -0.00007 2.88996 R28 2.69150 -0.00001 -0.00000 0.00001 0.00001 2.69150 R29 2.07158 0.00001 0.00002 0.00001 0.00003 2.07161 R30 1.83982 0.00001 -0.00000 -0.00000 -0.00001 1.83982 R31 2.71429 0.00004 0.00004 0.00002 0.00006 2.71435 R32 2.68031 -0.00000 0.00014 0.00017 0.00031 2.68062 R33 2.90452 0.00000 -0.00022 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-1.02173 0.00006 -0.00108 0.00071 -0.00037 -1.02210 D233 1.19415 -0.00003 -0.00166 0.00123 -0.00043 1.19372 D234 -3.04085 0.00000 -0.00128 0.00082 -0.00046 -3.04131 D235 1.75322 0.00006 -0.00242 0.00799 0.00557 1.75879 D236 -0.39359 -0.00004 -0.00265 0.00848 0.00583 -0.38777 D237 -2.48627 0.00006 -0.00248 0.00831 0.00584 -2.48043 D238 -1.00467 0.00001 -0.00032 -0.00040 -0.00072 -1.00538 D239 1.08265 -0.00003 -0.00052 -0.00036 -0.00089 1.08176 D240 -3.09570 -0.00000 -0.00042 -0.00033 -0.00075 -3.09645 D241 3.03448 -0.00003 0.00013 0.00044 0.00056 3.03504 D242 0.96749 -0.00002 0.00000 0.00044 0.00044 0.96792 D243 -1.14082 -0.00002 -0.00002 0.00036 0.00034 -1.14048 D244 0.94371 -0.00001 -0.00039 0.00004 -0.00035 0.94336 D245 -1.21736 0.00001 -0.00021 0.00011 -0.00011 -1.21747 D246 2.98272 -0.00000 -0.00028 -0.00005 -0.00033 2.98239 D247 -3.13112 -0.00002 -0.00026 -0.00003 -0.00029 -3.13141 D248 0.99099 -0.00000 -0.00009 0.00004 -0.00005 0.99094 D249 -1.09212 -0.00001 -0.00015 -0.00012 -0.00027 -1.09238 D250 -1.11625 -0.00000 -0.00042 0.00025 -0.00016 -1.11641 D251 3.00586 0.00001 -0.00024 0.00032 0.00008 3.00594 D252 0.92276 0.00000 -0.00031 0.00017 -0.00014 0.92262 D253 1.26211 0.00001 0.00079 0.00025 0.00104 1.26316 D254 -0.91555 -0.00002 0.00056 0.00026 0.00082 -0.91473 D255 -2.94398 -0.00000 0.00073 0.00020 0.00093 -2.94304 D256 1.57773 -0.00009 0.00282 -0.00275 0.00008 1.57781 D257 -0.57710 0.00001 0.00319 -0.00287 0.00032 -0.57678 D258 -2.65221 0.00000 0.00304 -0.00262 0.00042 -2.65179 D259 -2.97693 -0.00001 0.00104 -0.00053 0.00051 -2.97642 D260 -0.88176 -0.00006 0.00107 -0.00063 0.00044 -0.88132 D261 1.22966 0.00002 0.00101 -0.00056 0.00044 1.23011 D262 1.12600 0.00000 -0.00127 -0.00043 -0.00170 1.12430 D263 -3.00616 -0.00000 -0.00142 -0.00047 -0.00189 -3.00805 D264 -0.92573 -0.00001 -0.00136 -0.00038 -0.00175 -0.92747 Item Value Threshold Converged? Maximum Force 0.002152 0.002500 YES RMS Force 0.000211 0.001667 YES Maximum Displacement 0.024771 0.010000 NO RMS Displacement 0.003468 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085788 0.711377 1.578309 2 6 0 -0.692577 -0.628275 1.484555 3 8 0 0.838810 0.757521 0.355499 4 6 0 -0.824740 1.940807 1.725373 5 8 0 -1.943348 -0.658613 2.196612 6 6 0 0.046845 -1.808078 2.121057 7 6 0 1.834894 1.723816 0.225609 8 6 0 -2.077940 1.694447 2.565334 9 8 0 -0.066618 2.996656 2.326097 10 6 0 -2.800440 0.446171 2.076776 11 8 0 1.369027 -1.942350 1.619652 12 8 0 2.845805 1.097618 -0.566580 13 6 0 1.336848 3.036589 -0.444106 14 8 0 -2.900975 2.858043 2.540731 15 8 0 -3.203574 0.730127 0.742594 16 6 0 1.737951 -3.209039 1.155761 17 6 0 4.052518 1.858090 -0.743552 18 6 0 2.466348 3.685791 -1.245059 19 8 0 0.212892 2.771140 -1.277675 20 6 0 -4.023518 -0.246034 0.080807 21 8 0 1.428539 -3.406879 -0.214395 22 6 0 3.249236 -3.374973 1.380549 23 6 0 3.818144 3.374939 -0.613337 24 6 0 5.167519 1.311141 0.145079 25 8 0 2.218056 5.081098 -1.317846 26 6 0 -3.733825 -0.100665 -1.426900 27 6 0 -5.512127 -0.001681 0.380797 28 6 0 2.094775 -2.514971 -1.130235 29 6 0 3.976224 -2.377810 0.482498 30 8 0 3.555852 -3.185498 2.745950 31 8 0 4.797377 4.112680 -1.349812 32 8 0 5.647730 0.104579 -0.436376 33 8 0 -4.621740 -0.936852 -2.192746 34 6 0 -2.315104 -0.488196 -1.822281 35 6 0 -6.388880 -0.892875 -0.514987 36 8 0 -5.822873 -0.167271 1.761064 37 6 0 3.628592 -2.668161 -0.978602 38 6 0 1.648108 -2.887673 -2.529824 39 8 0 5.397335 -2.400069 0.748355 40 6 0 -5.990121 -0.718257 -1.985101 41 8 0 -2.023828 -1.776984 -1.312437 42 8 0 -7.774343 -0.681268 -0.329035 43 8 0 4.375831 -1.900336 -1.898397 44 8 0 0.304991 -2.434058 -2.737344 45 8 0 -6.407525 0.592373 -2.345427 46 1 0 0.776462 0.697055 2.434922 47 1 0 -0.875899 -0.838421 0.429378 48 1 0 -1.142677 2.227480 0.715797 49 1 0 -0.540545 -2.713705 1.932485 50 1 0 0.097716 -1.650271 3.206811 51 1 0 2.243595 1.981552 1.216889 52 1 0 -1.795915 1.539530 3.611636 53 1 0 -0.714674 3.702450 2.498681 54 1 0 -3.672439 0.206672 2.688214 55 1 0 1.056323 3.721404 0.364658 56 1 0 -3.368344 2.824601 1.687312 57 1 0 1.185812 -3.995052 1.683397 58 1 0 4.359354 1.690205 -1.782951 59 1 0 2.462604 3.239378 -2.252480 60 1 0 -0.033848 3.627263 -1.664511 61 1 0 -3.726400 -1.250477 0.401975 62 1 0 3.512637 -4.398268 1.062477 63 1 0 3.817376 3.703514 0.437278 64 1 0 4.787946 1.151950 1.163269 65 1 0 5.991814 2.040768 0.201433 66 1 0 3.017312 5.468928 -1.713924 67 1 0 -3.894261 0.949963 -1.707575 68 1 0 -5.732700 1.049906 0.162797 69 1 0 1.811101 -1.475725 -0.923261 70 1 0 3.643908 -1.369212 0.744013 71 1 0 4.523468 -3.101423 2.786870 72 1 0 5.582248 4.233170 -0.795642 73 1 0 5.777522 -0.596698 0.233519 74 1 0 -2.264456 -0.468970 -2.922050 75 1 0 -1.619929 0.273909 -1.442810 76 1 0 -6.205943 -1.943394 -0.251555 77 1 0 -5.972709 -1.112455 1.925029 78 1 0 3.875566 -3.720756 -1.194529 79 1 0 1.711164 -3.979137 -2.645826 80 1 0 2.327280 -2.409356 -3.245458 81 1 0 5.822765 -2.929144 0.052586 82 1 0 -6.497389 -1.465932 -2.606296 83 1 0 -1.148977 -2.050264 -1.656939 84 1 0 -7.969536 0.182080 -0.731953 85 1 0 4.564832 -1.020045 -1.509475 86 1 0 -0.018156 -2.806465 -3.570949 87 1 0 -6.280466 0.691224 -3.302228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0997701 0.0472940 0.0408427 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6940.6754946065 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33896862 A.U. after 10 cycles Convg = 0.9431D-09 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000659187 RMS 0.000068912 Step number 134 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.47D-01 RLast= 3.92D-02 DXMaxT set to 4.31D-01 Eigenvalues --- 0.00177 0.00195 0.00216 0.00270 0.00294 Eigenvalues --- 0.00305 0.00359 0.00404 0.00436 0.00442 Eigenvalues --- 0.00523 0.00597 0.00649 0.00659 0.00689 Eigenvalues --- 0.00730 0.00786 0.00870 0.00969 0.00980 Eigenvalues --- 0.01046 0.01077 0.01187 0.01200 0.01267 Eigenvalues --- 0.01332 0.01370 0.01415 0.01472 0.01632 Eigenvalues --- 0.02210 0.02437 0.02592 0.02653 0.02905 Eigenvalues --- 0.02993 0.03033 0.03091 0.03253 0.03341 Eigenvalues --- 0.03463 0.03871 0.04213 0.04332 0.04379 Eigenvalues --- 0.04463 0.04542 0.04563 0.04587 0.04654 Eigenvalues --- 0.04672 0.04730 0.04840 0.04895 0.04940 Eigenvalues --- 0.04943 0.05007 0.05045 0.05123 0.05228 Eigenvalues --- 0.05270 0.05318 0.05348 0.05425 0.05575 Eigenvalues --- 0.05619 0.05727 0.05773 0.05866 0.05916 Eigenvalues --- 0.05944 0.06011 0.06059 0.06152 0.06239 Eigenvalues --- 0.06294 0.06333 0.06431 0.06503 0.06625 Eigenvalues --- 0.06740 0.06761 0.06828 0.06885 0.06960 Eigenvalues --- 0.07079 0.07098 0.07157 0.07222 0.07342 Eigenvalues --- 0.07406 0.07579 0.07664 0.07928 0.08088 Eigenvalues --- 0.08360 0.08581 0.08863 0.09058 0.09240 Eigenvalues --- 0.09748 0.10163 0.10481 0.10810 0.10832 Eigenvalues --- 0.11127 0.11246 0.11278 0.11439 0.11585 Eigenvalues --- 0.11935 0.12575 0.12800 0.13632 0.13761 Eigenvalues --- 0.13783 0.13860 0.14338 0.14922 0.15359 Eigenvalues --- 0.15848 0.15912 0.16011 0.16015 0.16074 Eigenvalues --- 0.16106 0.16142 0.16182 0.16235 0.16325 Eigenvalues --- 0.16502 0.16732 0.16839 0.17110 0.17257 Eigenvalues --- 0.17423 0.17677 0.18034 0.18406 0.18759 Eigenvalues --- 0.19015 0.19068 0.19383 0.19747 0.19943 Eigenvalues --- 0.20012 0.20086 0.20573 0.20650 0.21266 Eigenvalues --- 0.21637 0.22082 0.22280 0.22476 0.23163 Eigenvalues --- 0.23744 0.24523 0.24837 0.25625 0.26105 Eigenvalues --- 0.26160 0.26452 0.26652 0.26860 0.26985 Eigenvalues --- 0.27169 0.27448 0.27567 0.27720 0.27881 Eigenvalues --- 0.28054 0.28211 0.28456 0.28960 0.29100 Eigenvalues --- 0.30045 0.30646 0.31619 0.33675 0.33938 Eigenvalues --- 0.34129 0.34195 0.34219 0.34242 0.34270 Eigenvalues --- 0.34282 0.34308 0.34319 0.34371 0.34387 Eigenvalues --- 0.34422 0.34430 0.34438 0.34459 0.34485 Eigenvalues --- 0.34520 0.34550 0.34574 0.34606 0.34626 Eigenvalues --- 0.34649 0.34729 0.34770 0.34802 0.34845 Eigenvalues --- 0.34978 0.35460 0.35782 0.36391 0.37482 Eigenvalues --- 0.37716 0.38108 0.38414 0.38681 0.38926 Eigenvalues --- 0.38950 0.39035 0.39870 0.40114 0.40511 Eigenvalues --- 0.41003 0.41123 0.41198 0.41423 0.41603 Eigenvalues --- 0.41859 0.41995 0.42143 0.42305 0.42911 Eigenvalues --- 0.43181 0.44535 0.45758 0.45827 0.50048 Eigenvalues --- 0.50894 0.51040 0.51183 0.51216 0.51274 Eigenvalues --- 0.51338 0.51390 0.51428 0.51464 0.51522 Eigenvalues --- 0.51702 0.51844 0.52305 0.55843 0.63494 Eigenvalues --- 0.66842 0.83113 1.72093 4.79334 12.68049 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.252 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.72304 0.31624 0.02164 -0.23762 0.16079 DIIS coeff's: 0.01982 -0.03162 -0.00997 0.08971 -0.03673 DIIS coeff's: 0.00940 -0.08859 0.04320 0.02068 Cosine: 0.810 > 0.500 Length: 0.712 GDIIS step was calculated using 14 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00497232 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00003353 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93322 0.00017 0.00002 0.00011 0.00013 2.93335 R2 2.71519 0.00007 -0.00010 0.00009 -0.00001 2.71517 R3 2.90440 0.00003 -0.00012 0.00008 -0.00005 2.90435 R4 2.07958 0.00001 0.00005 0.00000 0.00005 2.07963 R5 2.72040 0.00001 0.00003 0.00007 0.00010 2.72050 R6 2.89308 0.00007 -0.00003 0.00006 0.00003 2.89312 R7 2.06246 -0.00000 0.00006 -0.00002 0.00005 2.06251 R8 2.63397 0.00006 0.00007 -0.00010 -0.00003 2.63394 R9 2.88871 -0.00002 0.00002 0.00003 0.00005 2.88876 R10 2.70597 -0.00002 -0.00006 0.00002 -0.00003 2.70593 R11 2.07225 -0.00001 0.00003 -0.00005 -0.00003 2.07223 R12 2.65203 -0.00000 0.00002 0.00009 0.00012 2.65215 R13 2.68421 -0.00001 -0.00022 0.00011 -0.00010 2.68411 R14 2.07074 0.00001 0.00009 -0.00005 0.00004 2.07078 R15 2.07556 -0.00001 -0.00002 -0.00005 -0.00007 2.07549 R16 2.70015 0.00003 -0.00005 0.00009 0.00004 2.70019 R17 2.93969 0.00002 -0.00004 -0.00001 -0.00005 2.93964 R18 2.08393 0.00001 0.00005 -0.00001 0.00004 2.08398 R19 2.87766 -0.00007 -0.00010 0.00012 0.00003 2.87768 R20 2.69374 -0.00001 0.00003 0.00002 0.00005 2.69378 R21 2.06861 -0.00001 -0.00000 -0.00001 -0.00001 2.06860 R22 1.83985 0.00001 0.00002 -0.00002 0.00000 1.83985 R23 2.68793 -0.00005 0.00000 -0.00025 -0.00025 2.68768 R24 2.06283 0.00001 -0.00000 0.00004 0.00003 2.06286 R25 2.64278 0.00004 0.00007 -0.00009 -0.00001 2.64277 R26 2.71608 0.00012 -0.00000 0.00008 0.00007 2.71615 R27 2.88996 -0.00005 0.00007 -0.00003 0.00004 2.89000 R28 2.69150 0.00001 -0.00002 -0.00000 -0.00002 2.69148 R29 2.07161 -0.00000 -0.00003 -0.00000 -0.00004 2.07158 R30 1.83982 0.00001 0.00000 -0.00002 -0.00001 1.83980 R31 2.71435 0.00005 -0.00003 0.00003 0.00000 2.71435 R32 2.68062 0.00001 -0.00000 0.00012 0.00011 2.68073 R33 2.90431 -0.00003 0.00009 -0.00002 0.00008 2.90439 R34 2.07102 -0.00000 -0.00002 -0.00001 -0.00003 2.07099 R35 2.91086 -0.00003 0.00005 0.00003 0.00008 2.91094 R36 2.88581 -0.00005 0.00003 0.00008 0.00011 2.88592 R37 2.07241 -0.00001 -0.00004 -0.00000 -0.00004 2.07236 R38 2.88024 -0.00005 0.00002 0.00002 0.00004 2.88028 R39 2.68170 0.00001 -0.00003 0.00005 0.00001 2.68171 R40 2.08230 -0.00000 0.00001 -0.00001 -0.00000 2.08230 R41 1.83553 0.00000 0.00001 0.00000 0.00002 1.83555 R42 2.91425 0.00003 -0.00003 0.00002 -0.00002 2.91423 R43 2.90653 -0.00000 -0.00010 0.00011 0.00001 2.90654 R44 2.07038 -0.00001 0.00001 -0.00002 -0.00001 2.07037 R45 2.72418 -0.00001 0.00005 -0.00014 -0.00008 2.72410 R46 2.88413 -0.00015 0.00002 -0.00012 -0.00010 2.88403 R47 2.66862 0.00001 -0.00004 0.00008 0.00004 2.66866 R48 2.08529 0.00001 -0.00000 -0.00004 -0.00004 2.08525 R49 2.70274 -0.00002 -0.00006 -0.00006 -0.00012 2.70262 R50 2.08020 -0.00000 0.00001 0.00000 0.00001 2.08022 R51 2.68879 -0.00001 0.00004 0.00008 0.00012 2.68891 R52 2.07537 0.00000 -0.00002 -0.00002 -0.00004 2.07533 R53 2.08298 -0.00000 0.00004 -0.00001 0.00003 2.08301 R54 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R55 2.72155 -0.00001 -0.00008 0.00001 -0.00007 2.72148 R56 2.87790 0.00001 -0.00005 0.00002 -0.00004 2.87786 R57 2.07727 -0.00000 0.00002 -0.00001 0.00000 2.07727 R58 2.90634 0.00000 0.00006 0.00003 0.00009 2.90644 R59 2.69186 -0.00003 0.00005 -0.00011 -0.00006 2.69180 R60 2.07183 0.00000 0.00001 -0.00002 -0.00001 2.07181 R61 2.92697 0.00005 0.00011 -0.00011 -0.00000 2.92697 R62 2.86421 -0.00002 0.00007 -0.00005 0.00002 2.86423 R63 2.07297 -0.00001 -0.00003 -0.00000 -0.00004 2.07294 R64 2.89070 -0.00005 0.00008 -0.00029 -0.00021 2.89050 R65 2.73242 0.00005 -0.00008 0.00010 0.00001 2.73244 R66 2.06672 -0.00001 -0.00000 0.00002 0.00001 2.06673 R67 1.83705 -0.00000 0.00001 -0.00000 0.00000 1.83705 R68 1.82986 -0.00000 0.00002 -0.00001 0.00001 1.82988 R69 1.84903 0.00001 -0.00012 0.00009 -0.00003 1.84900 R70 2.64789 0.00002 0.00004 0.00006 0.00011 2.64799 R71 2.67632 -0.00002 0.00002 -0.00015 -0.00013 2.67618 R72 2.08078 0.00000 -0.00000 0.00001 0.00001 2.08079 R73 2.07704 -0.00000 -0.00000 0.00002 0.00002 2.07706 R74 2.89735 -0.00002 0.00006 -0.00004 0.00002 2.89737 R75 2.67172 -0.00001 -0.00002 -0.00001 -0.00003 2.67169 R76 2.07565 0.00001 -0.00003 0.00003 -0.00000 2.07565 R77 1.83479 0.00000 0.00000 0.00001 0.00002 1.83481 R78 2.66843 0.00002 -0.00001 0.00008 0.00007 2.66849 R79 2.08348 0.00001 0.00001 -0.00000 0.00000 2.08349 R80 2.70752 -0.00002 -0.00003 -0.00005 -0.00008 2.70744 R81 2.07760 0.00001 -0.00001 0.00002 0.00001 2.07762 R82 2.07198 0.00000 0.00001 -0.00001 0.00000 2.07198 R83 1.83703 0.00003 0.00000 0.00003 0.00003 1.83706 R84 2.68701 -0.00004 0.00003 -0.00010 -0.00007 2.68694 R85 2.07201 0.00001 -0.00002 0.00002 -0.00000 2.07200 R86 1.85032 -0.00001 0.00002 0.00003 0.00005 1.85037 R87 1.83781 -0.00001 0.00003 0.00001 0.00003 1.83785 R88 1.85337 -0.00001 -0.00002 -0.00000 -0.00002 1.85335 R89 1.83022 -0.00000 0.00003 -0.00002 0.00001 1.83023 R90 1.83351 -0.00000 -0.00000 -0.00000 -0.00000 1.83350 A1 1.81226 0.00020 0.00045 0.00002 0.00046 1.81272 A2 1.98132 -0.00006 0.00028 0.00002 0.00031 1.98162 A3 1.92891 0.00005 -0.00047 0.00007 -0.00040 1.92851 A4 1.94575 -0.00018 0.00005 0.00017 0.00022 1.94597 A5 1.91130 0.00003 -0.00008 -0.00012 -0.00020 1.91110 A6 1.88362 -0.00003 -0.00022 -0.00015 -0.00038 1.88325 A7 2.00866 -0.00002 -0.00016 0.00005 -0.00010 2.00856 A8 1.97992 0.00043 -0.00076 -0.00013 -0.00090 1.97902 A9 1.88473 -0.00010 0.00043 0.00008 0.00052 1.88525 A10 1.76986 -0.00031 0.00015 -0.00028 -0.00014 1.76972 A11 1.90521 0.00004 0.00006 0.00009 0.00015 1.90536 A12 1.91208 -0.00005 0.00030 0.00019 0.00049 1.91257 A13 2.06702 -0.00009 -0.00008 0.00018 0.00009 2.06711 A14 1.99253 0.00004 -0.00014 -0.00011 -0.00025 1.99228 A15 1.89264 -0.00001 0.00001 -0.00005 -0.00004 1.89259 A16 1.86794 0.00000 0.00006 0.00016 0.00022 1.86816 A17 1.89902 -0.00004 -0.00016 0.00002 -0.00014 1.89888 A18 1.88633 0.00002 0.00022 0.00004 0.00026 1.88659 A19 1.92514 -0.00000 0.00002 -0.00006 -0.00004 1.92509 A20 2.06213 0.00004 0.00030 0.00017 0.00047 2.06261 A21 1.95591 0.00058 0.00045 -0.00014 0.00031 1.95622 A22 1.88226 -0.00027 0.00011 -0.00009 0.00002 1.88228 A23 1.89931 -0.00001 -0.00002 0.00017 0.00015 1.89946 A24 1.93917 -0.00020 0.00008 -0.00005 0.00003 1.93920 A25 1.89592 -0.00015 -0.00031 -0.00001 -0.00032 1.89560 A26 1.88987 0.00005 -0.00033 0.00013 -0.00020 1.88967 A27 1.82704 0.00018 -0.00001 0.00006 0.00005 1.82708 A28 1.97835 -0.00019 0.00003 0.00011 0.00013 1.97848 A29 1.92103 0.00005 -0.00011 0.00016 0.00005 1.92108 A30 1.93656 -0.00006 0.00006 -0.00026 -0.00020 1.93636 A31 1.91621 0.00003 0.00003 -0.00005 -0.00003 1.91619 A32 1.88432 0.00000 0.00001 -0.00001 -0.00001 1.88432 A33 1.92281 0.00001 0.00005 0.00006 0.00011 1.92292 A34 1.90954 0.00000 0.00002 0.00009 0.00011 1.90965 A35 1.91431 -0.00001 -0.00004 -0.00010 -0.00015 1.91417 A36 1.97106 -0.00002 -0.00001 -0.00003 -0.00004 1.97102 A37 1.88903 0.00001 0.00007 -0.00003 0.00004 1.88907 A38 1.85540 0.00000 -0.00010 0.00001 -0.00009 1.85531 A39 1.83018 -0.00003 0.00000 -0.00003 -0.00003 1.83016 A40 1.90514 0.00002 0.00013 0.00006 0.00018 1.90532 A41 1.99363 -0.00002 -0.00010 0.00011 0.00001 1.99364 A42 1.84140 -0.00000 -0.00002 -0.00020 -0.00022 1.84119 A43 1.84602 -0.00000 -0.00001 0.00006 0.00006 1.84608 A44 1.95968 0.00001 -0.00003 -0.00004 -0.00008 1.95960 A45 1.92068 -0.00001 0.00003 0.00002 0.00005 1.92073 A46 2.03562 -0.00066 0.00089 0.00020 0.00109 2.03671 A47 2.01571 -0.00004 0.00004 -0.00040 -0.00035 2.01536 A48 1.92544 0.00006 -0.00008 -0.00004 -0.00013 1.92531 A49 1.92552 -0.00004 -0.00010 0.00000 -0.00010 1.92542 A50 1.86657 -0.00000 0.00008 0.00000 0.00008 1.86665 A51 1.93417 0.00000 0.00006 0.00010 0.00016 1.93433 A52 1.88620 -0.00003 0.00010 -0.00008 0.00002 1.88622 A53 1.92438 0.00002 -0.00006 0.00001 -0.00004 1.92434 A54 1.83823 -0.00003 -0.00006 0.00006 0.00001 1.83824 A55 2.04686 -0.00004 -0.00005 0.00011 0.00006 2.04692 A56 1.97054 -0.00011 0.00043 0.00007 0.00050 1.97104 A57 1.88460 0.00024 -0.00048 0.00004 -0.00044 1.88416 A58 1.93586 -0.00009 -0.00011 0.00000 -0.00011 1.93575 A59 1.91846 -0.00001 -0.00008 0.00012 0.00003 1.91850 A60 1.82876 0.00005 -0.00002 -0.00015 -0.00017 1.82859 A61 1.92576 -0.00010 0.00028 -0.00008 0.00021 1.92597 A62 1.96370 0.00002 -0.00006 -0.00001 -0.00007 1.96363 A63 1.93035 0.00002 -0.00002 -0.00007 -0.00009 1.93026 A64 1.84482 -0.00001 -0.00009 -0.00001 -0.00009 1.84473 A65 1.99830 -0.00002 0.00014 0.00012 0.00027 1.99856 A66 1.84776 -0.00001 0.00003 -0.00007 -0.00005 1.84772 A67 1.86753 0.00000 -0.00003 0.00003 0.00001 1.86754 A68 1.92986 -0.00001 0.00004 -0.00013 -0.00009 1.92977 A69 1.89129 -0.00002 -0.00004 -0.00004 -0.00008 1.89120 A70 1.88004 0.00001 -0.00003 0.00016 0.00013 1.88017 A71 1.95732 0.00000 0.00001 -0.00001 -0.00000 1.95732 A72 1.87478 0.00000 -0.00001 0.00003 0.00002 1.87479 A73 1.92927 0.00001 0.00003 0.00001 0.00004 1.92931 A74 1.84343 0.00000 -0.00003 0.00002 -0.00001 1.84343 A75 1.85370 0.00004 -0.00013 0.00009 -0.00004 1.85366 A76 1.93334 -0.00004 0.00013 -0.00007 0.00006 1.93340 A77 1.91048 0.00000 0.00003 -0.00005 -0.00002 1.91046 A78 1.93641 0.00000 -0.00009 0.00005 -0.00004 1.93637 A79 1.89872 -0.00000 0.00003 -0.00008 -0.00005 1.89866 A80 1.92938 -0.00000 0.00003 0.00006 0.00008 1.92946 A81 2.01147 -0.00004 0.00045 0.00003 0.00047 2.01193 A82 1.88788 0.00004 -0.00043 -0.00005 -0.00049 1.88739 A83 1.91818 -0.00001 -0.00007 -0.00002 -0.00008 1.91810 A84 1.86783 -0.00003 0.00029 -0.00003 0.00026 1.86808 A85 1.95826 -0.00001 -0.00002 0.00008 0.00007 1.95833 A86 1.89924 -0.00001 0.00023 -0.00006 0.00017 1.89940 A87 1.92975 0.00002 0.00002 0.00006 0.00008 1.92982 A88 1.87627 -0.00001 0.00004 -0.00010 -0.00006 1.87621 A89 1.93932 0.00001 0.00010 0.00010 0.00020 1.93952 A90 1.95489 0.00001 0.00008 0.00005 0.00013 1.95502 A91 1.86357 -0.00002 -0.00013 -0.00008 -0.00021 1.86336 A92 1.91143 0.00001 -0.00002 -0.00010 -0.00012 1.91131 A93 1.91556 0.00000 -0.00008 0.00012 0.00004 1.91560 A94 1.88845 -0.00008 -0.00009 0.00003 -0.00006 1.88839 A95 1.91671 0.00001 0.00003 -0.00010 -0.00007 1.91664 A96 1.91632 0.00002 0.00009 0.00021 0.00030 1.91662 A97 1.95260 0.00005 0.00005 -0.00006 -0.00001 1.95260 A98 1.90691 0.00001 -0.00001 -0.00009 -0.00010 1.90680 A99 1.88285 -0.00001 -0.00007 0.00001 -0.00005 1.88279 A100 1.84331 0.00002 0.00000 0.00017 0.00017 1.84348 A101 1.92767 -0.00000 0.00006 -0.00014 -0.00009 1.92758 A102 1.98759 0.00004 -0.00007 -0.00009 -0.00015 1.98744 A103 1.88842 -0.00001 -0.00001 0.00004 0.00002 1.88844 A104 1.86350 -0.00003 0.00009 0.00010 0.00018 1.86368 A105 1.90622 0.00000 0.00001 0.00003 0.00004 1.90626 A106 1.88903 -0.00000 -0.00007 0.00008 0.00001 1.88904 A107 1.92418 -0.00001 -0.00009 0.00003 -0.00005 1.92413 A108 1.96238 -0.00000 0.00002 0.00008 0.00010 1.96248 A109 1.88422 0.00000 0.00006 -0.00012 -0.00006 1.88416 A110 1.95266 0.00001 -0.00006 0.00012 0.00007 1.95272 A111 1.90212 0.00001 0.00005 0.00000 0.00005 1.90217 A112 1.83411 -0.00001 0.00003 -0.00014 -0.00011 1.83400 A113 1.91163 -0.00003 0.00053 -0.00026 0.00025 1.91189 A114 1.87372 -0.00001 -0.00013 -0.00001 -0.00014 1.87358 A115 1.92492 0.00003 -0.00009 0.00012 0.00003 1.92495 A116 1.93683 0.00003 -0.00030 -0.00021 -0.00050 1.93632 A117 1.90849 0.00000 -0.00017 0.00023 0.00006 1.90854 A118 1.90814 -0.00001 0.00017 0.00013 0.00030 1.90843 A119 1.90685 0.00002 -0.00007 -0.00017 -0.00025 1.90660 A120 1.92827 -0.00004 0.00021 0.00006 0.00027 1.92854 A121 1.89347 -0.00000 -0.00010 -0.00004 -0.00014 1.89332 A122 1.97801 0.00001 0.00020 -0.00054 -0.00034 1.97767 A123 1.91175 -0.00002 -0.00003 0.00004 0.00001 1.91177 A124 1.84302 0.00003 -0.00021 0.00070 0.00048 1.84350 A125 1.84255 0.00000 -0.00004 0.00008 0.00004 1.84258 A126 1.90122 0.00000 -0.00005 0.00004 -0.00000 1.90122 A127 1.95277 0.00002 0.00017 -0.00009 0.00008 1.95285 A128 2.01829 -0.00000 -0.00008 -0.00007 -0.00015 2.01814 A129 1.90678 -0.00001 0.00014 -0.00011 0.00004 1.90682 A130 1.87309 -0.00001 -0.00002 0.00006 0.00003 1.87313 A131 1.89983 -0.00000 0.00000 -0.00003 -0.00003 1.89981 A132 1.94549 0.00000 -0.00001 0.00004 0.00003 1.94553 A133 1.95692 0.00002 -0.00011 0.00010 -0.00002 1.95691 A134 1.87930 -0.00000 0.00000 -0.00006 -0.00006 1.87924 A135 1.92220 0.00001 0.00002 -0.00000 0.00002 1.92222 A136 1.97720 -0.00000 0.00010 0.00000 0.00010 1.97730 A137 1.89607 0.00000 0.00001 -0.00005 -0.00004 1.89603 A138 1.94328 -0.00000 -0.00012 -0.00000 -0.00012 1.94316 A139 1.87085 -0.00001 0.00012 -0.00012 0.00000 1.87086 A140 1.84919 0.00001 -0.00014 0.00016 0.00002 1.84922 A141 1.88648 -0.00000 -0.00004 0.00001 -0.00003 1.88645 A142 1.87526 -0.00000 0.00018 0.00011 0.00028 1.87553 A143 1.98940 0.00004 -0.00038 0.00039 0.00001 1.98941 A144 1.87243 -0.00002 0.00014 -0.00003 0.00010 1.87253 A145 1.98090 -0.00005 0.00013 -0.00046 -0.00032 1.98057 A146 1.89375 0.00001 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0.00009 0.00004 1.89203 A165 1.88112 -0.00000 0.00013 -0.00010 0.00003 1.88114 D1 -2.65084 0.00016 -0.00017 -0.00016 -0.00033 -2.65117 D2 1.60485 0.00026 0.00032 0.00027 0.00059 1.60544 D3 -0.51787 0.00012 0.00013 0.00006 0.00019 -0.51768 D4 -0.53491 0.00003 0.00034 0.00007 0.00042 -0.53449 D5 -2.56240 0.00013 0.00083 0.00050 0.00133 -2.56106 D6 1.59807 -0.00001 0.00064 0.00029 0.00093 1.59900 D7 1.58422 -0.00002 -0.00010 -0.00006 -0.00016 1.58407 D8 -0.44327 0.00009 0.00039 0.00037 0.00076 -0.44251 D9 -2.56599 -0.00005 0.00020 0.00016 0.00036 -2.56562 D10 -2.94374 -0.00027 0.00270 -0.00070 0.00200 -2.94175 D11 1.19984 -0.00023 0.00205 -0.00083 0.00122 1.20106 D12 -0.88340 -0.00010 0.00235 -0.00067 0.00168 -0.88172 D13 0.62102 0.00001 0.00005 0.00026 0.00031 0.62133 D14 2.74105 -0.00002 -0.00025 0.00018 -0.00007 2.74098 D15 -1.46541 -0.00003 -0.00019 0.00017 -0.00002 -1.46544 D16 2.66034 0.00010 0.00084 0.00041 0.00125 2.66159 D17 -1.50281 0.00007 0.00054 0.00033 0.00087 -1.50194 D18 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D233 1.19372 0.00001 -0.00010 0.00090 0.00079 1.19451 D234 -3.04131 0.00001 -0.00009 0.00067 0.00058 -3.04073 D235 1.75879 0.00003 -0.00273 0.00928 0.00655 1.76535 D236 -0.38777 0.00003 -0.00293 0.00985 0.00693 -0.38084 D237 -2.48043 0.00002 -0.00287 0.00966 0.00679 -2.47364 D238 -1.00538 -0.00000 0.00015 -0.00031 -0.00016 -1.00555 D239 1.08176 -0.00002 0.00015 -0.00043 -0.00028 1.08148 D240 -3.09645 -0.00000 0.00014 -0.00034 -0.00020 -3.09665 D241 3.03504 -0.00002 -0.00112 0.00003 -0.00109 3.03395 D242 0.96792 -0.00000 -0.00118 0.00000 -0.00118 0.96674 D243 -1.14048 -0.00002 -0.00110 -0.00002 -0.00111 -1.14159 D244 0.94336 0.00000 -0.00008 0.00001 -0.00008 0.94329 D245 -1.21747 -0.00001 -0.00009 0.00005 -0.00004 -1.21751 D246 2.98239 -0.00000 -0.00008 0.00004 -0.00003 2.98236 D247 -3.13141 0.00000 -0.00002 0.00001 -0.00001 -3.13142 D248 0.99094 -0.00001 -0.00003 0.00005 0.00003 0.99097 D249 -1.09238 -0.00000 -0.00001 0.00005 0.00003 -1.09235 D250 -1.11641 0.00000 -0.00018 0.00014 -0.00004 -1.11645 D251 3.00594 -0.00001 -0.00019 0.00018 -0.00001 3.00594 D252 0.92262 -0.00000 -0.00017 0.00017 -0.00000 0.92262 D253 1.26316 -0.00001 -0.00062 -0.00003 -0.00064 1.26252 D254 -0.91473 -0.00001 -0.00063 -0.00002 -0.00066 -0.91539 D255 -2.94304 -0.00000 -0.00063 0.00002 -0.00061 -2.94366 D256 1.57781 0.00002 0.00109 -0.00129 -0.00019 1.57761 D257 -0.57678 0.00002 0.00106 -0.00137 -0.00032 -0.57710 D258 -2.65179 0.00002 0.00102 -0.00106 -0.00003 -2.65182 D259 -2.97642 -0.00002 0.00235 -0.00147 0.00088 -2.97554 D260 -0.88132 -0.00004 0.00240 -0.00157 0.00082 -0.88049 D261 1.23011 -0.00000 0.00226 -0.00146 0.00081 1.23091 D262 1.12430 0.00001 0.00058 -0.00022 0.00036 1.12466 D263 -3.00805 0.00001 0.00059 -0.00029 0.00031 -3.00774 D264 -0.92747 -0.00000 0.00059 -0.00031 0.00028 -0.92719 Item Value Threshold Converged? Maximum Force 0.000659 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.022433 0.010000 NO RMS Displacement 0.004970 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085906 0.714574 1.576962 2 6 0 -0.692173 -0.625450 1.485010 3 8 0 0.840346 0.759105 0.354974 4 6 0 -0.824542 1.944289 1.721860 5 8 0 -1.943444 -0.654651 2.196341 6 6 0 0.047518 -1.802927 2.125538 7 6 0 1.837862 1.723964 0.225588 8 6 0 -2.077708 1.699084 2.562257 9 8 0 -0.066488 3.000917 2.321258 10 6 0 -2.800414 0.450197 2.075526 11 8 0 1.367807 -1.942423 1.620737 12 8 0 2.848813 1.095991 -0.565183 13 6 0 1.342548 3.037010 -0.445553 14 8 0 -2.900754 2.862676 2.536378 15 8 0 -3.204208 0.732464 0.741326 16 6 0 1.730900 -3.209278 1.152735 17 6 0 4.057069 1.854607 -0.739895 18 6 0 2.474155 3.684040 -1.245325 19 8 0 0.219320 2.772509 -1.280384 20 6 0 -4.024384 -0.244535 0.081061 21 8 0 1.421046 -3.401827 -0.218136 22 6 0 3.241415 -3.382404 1.377549 23 6 0 3.824515 3.371901 -0.611124 24 6 0 5.169305 1.306258 0.151433 25 8 0 2.227783 5.079620 -1.319525 26 6 0 -3.735558 -0.100683 -1.426950 27 6 0 -5.512886 -0.000142 0.381572 28 6 0 2.091718 -2.511035 -1.131753 29 6 0 3.972311 -2.384917 0.483127 30 8 0 3.548199 -3.198707 2.743722 31 8 0 4.805645 4.108014 -1.346581 32 8 0 5.649328 0.099019 -0.428928 33 8 0 -4.623412 -0.938261 -2.191278 34 6 0 -2.316757 -0.487789 -1.822389 35 6 0 -6.389898 -0.892601 -0.512784 36 8 0 -5.822958 -0.164028 1.762160 37 6 0 3.624816 -2.670078 -0.978914 38 6 0 1.645688 -2.880434 -2.532434 39 8 0 5.393245 -2.412620 0.749457 40 6 0 -5.991809 -0.719725 -1.983300 41 8 0 -2.024564 -1.775852 -1.311438 42 8 0 -7.775329 -0.681048 -0.326663 43 8 0 4.375790 -1.902280 -1.895739 44 8 0 0.304271 -2.422555 -2.741300 45 8 0 -6.409677 0.590359 -2.344920 46 1 0 0.775771 0.701524 2.434282 47 1 0 -0.874544 -0.838216 0.430167 48 1 0 -1.142268 2.229624 0.711854 49 1 0 -0.542065 -2.708628 1.944159 50 1 0 0.102455 -1.639321 3.210197 51 1 0 2.245894 1.981770 1.217151 52 1 0 -1.795455 1.545592 3.608703 53 1 0 -0.714596 3.706889 2.492919 54 1 0 -3.672074 0.211429 2.687760 55 1 0 1.061863 3.722734 0.362358 56 1 0 -3.368250 2.828216 1.683077 57 1 0 1.175000 -3.994350 1.677782 58 1 0 4.365842 1.685696 -1.778529 59 1 0 2.471476 3.236866 -2.252411 60 1 0 -0.024759 3.628425 -1.669379 61 1 0 -3.726840 -1.248578 0.403062 62 1 0 3.500873 -4.405625 1.056090 63 1 0 3.822322 3.701335 0.439227 64 1 0 4.787032 1.147528 1.168659 65 1 0 5.994562 2.034651 0.209928 66 1 0 3.028146 5.466292 -1.714493 67 1 0 -3.896740 0.949535 -1.708736 68 1 0 -5.733729 1.051151 0.162464 69 1 0 1.811623 -1.471070 -0.923618 70 1 0 3.642712 -1.376120 0.747328 71 1 0 4.516249 -3.120246 2.785552 72 1 0 5.590962 4.225406 -0.792364 73 1 0 5.776446 -0.602533 0.241169 74 1 0 -2.266400 -0.469524 -2.922192 75 1 0 -1.621910 0.275089 -1.443838 76 1 0 -6.206640 -1.942754 -0.248128 77 1 0 -5.970577 -1.109280 1.927788 78 1 0 3.868399 -3.722933 -1.197424 79 1 0 1.705725 -3.971938 -2.649713 80 1 0 2.327251 -2.403222 -3.246531 81 1 0 5.817657 -2.935923 0.048694 82 1 0 -6.499193 -1.468263 -2.603357 83 1 0 -1.150058 -2.048999 -1.656992 84 1 0 -7.970677 0.182045 -0.730097 85 1 0 4.567312 -1.023726 -1.504159 86 1 0 -0.019087 -2.793532 -3.575468 87 1 0 -6.283366 0.688069 -3.301935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0997776 0.0472869 0.0408308 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6940.4512884239 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33897314 A.U. after 9 cycles Convg = 0.4218D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000386359 RMS 0.000034851 Step number 135 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 2.92D-02 DXMaxT set to 4.31D-01 Eigenvalues --- 0.00136 0.00175 0.00219 0.00270 0.00295 Eigenvalues --- 0.00350 0.00359 0.00416 0.00436 0.00469 Eigenvalues --- 0.00512 0.00590 0.00651 0.00655 0.00684 Eigenvalues --- 0.00730 0.00806 0.00871 0.00962 0.00982 Eigenvalues --- 0.01042 0.01080 0.01182 0.01191 0.01254 Eigenvalues --- 0.01302 0.01358 0.01420 0.01475 0.01637 Eigenvalues --- 0.02194 0.02427 0.02567 0.02635 0.02901 Eigenvalues --- 0.02979 0.03029 0.03081 0.03261 0.03326 Eigenvalues --- 0.03465 0.03848 0.04213 0.04370 0.04379 Eigenvalues --- 0.04494 0.04553 0.04586 0.04594 0.04652 Eigenvalues --- 0.04671 0.04731 0.04846 0.04919 0.04924 Eigenvalues --- 0.04941 0.05006 0.05047 0.05127 0.05244 Eigenvalues --- 0.05259 0.05319 0.05357 0.05429 0.05566 Eigenvalues --- 0.05637 0.05726 0.05765 0.05861 0.05917 Eigenvalues --- 0.05954 0.06014 0.06059 0.06156 0.06240 Eigenvalues --- 0.06284 0.06335 0.06428 0.06510 0.06631 Eigenvalues --- 0.06745 0.06784 0.06822 0.06904 0.06958 Eigenvalues --- 0.07074 0.07095 0.07171 0.07229 0.07339 Eigenvalues --- 0.07424 0.07589 0.07671 0.07901 0.08089 Eigenvalues --- 0.08354 0.08582 0.08861 0.09061 0.09243 Eigenvalues --- 0.09747 0.10164 0.10476 0.10822 0.10842 Eigenvalues --- 0.11117 0.11242 0.11275 0.11446 0.11597 Eigenvalues --- 0.11927 0.12608 0.12820 0.13611 0.13737 Eigenvalues --- 0.13784 0.13855 0.14337 0.14914 0.15353 Eigenvalues --- 0.15849 0.15932 0.16013 0.16034 0.16076 Eigenvalues --- 0.16117 0.16144 0.16211 0.16245 0.16408 Eigenvalues --- 0.16458 0.16729 0.16889 0.17137 0.17269 Eigenvalues --- 0.17438 0.17686 0.18032 0.18435 0.18796 Eigenvalues --- 0.18994 0.19091 0.19401 0.19766 0.19926 Eigenvalues --- 0.20011 0.20129 0.20590 0.20688 0.21279 Eigenvalues --- 0.21647 0.22068 0.22236 0.22359 0.23130 Eigenvalues --- 0.23754 0.24533 0.24857 0.25641 0.26106 Eigenvalues --- 0.26127 0.26447 0.26652 0.26901 0.26989 Eigenvalues --- 0.27184 0.27477 0.27562 0.27731 0.27865 Eigenvalues --- 0.28125 0.28265 0.28477 0.28951 0.29205 Eigenvalues --- 0.29775 0.30645 0.31671 0.33618 0.33951 Eigenvalues --- 0.34112 0.34196 0.34199 0.34236 0.34269 Eigenvalues --- 0.34283 0.34303 0.34319 0.34363 0.34374 Eigenvalues --- 0.34417 0.34429 0.34439 0.34455 0.34472 Eigenvalues --- 0.34520 0.34551 0.34585 0.34606 0.34624 Eigenvalues --- 0.34650 0.34719 0.34770 0.34805 0.34853 Eigenvalues --- 0.34973 0.35438 0.35654 0.36374 0.37517 Eigenvalues --- 0.37734 0.38080 0.38414 0.38624 0.38857 Eigenvalues --- 0.38953 0.38986 0.39884 0.40108 0.40500 Eigenvalues --- 0.40998 0.41102 0.41243 0.41415 0.41518 Eigenvalues --- 0.41859 0.41990 0.42211 0.42339 0.42889 Eigenvalues --- 0.43262 0.44523 0.45771 0.45902 0.50066 Eigenvalues --- 0.50893 0.51053 0.51187 0.51251 0.51272 Eigenvalues --- 0.51333 0.51388 0.51428 0.51512 0.51529 Eigenvalues --- 0.51672 0.51795 0.52336 0.56001 0.62517 Eigenvalues --- 0.67370 0.82807 1.70064 4.67063 12.48037 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.083 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.65466 -0.22239 -0.31968 -0.28206 0.13490 DIIS coeff's: 0.07886 -0.01066 -0.01334 -0.07456 0.08320 DIIS coeff's: -0.06907 0.00577 0.04152 0.00258 -0.00168 DIIS coeff's: -0.02704 0.01933 -0.00033 Cosine: 0.820 > 0.500 Length: 0.770 GDIIS step was calculated using 18 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00438377 RMS(Int)= 0.00001569 Iteration 2 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93335 -0.00006 0.00006 -0.00004 0.00002 2.93337 R2 2.71517 -0.00004 -0.00002 -0.00007 -0.00009 2.71508 R3 2.90435 -0.00003 -0.00002 -0.00006 -0.00008 2.90427 R4 2.07963 0.00001 0.00003 0.00001 0.00004 2.07967 R5 2.72050 -0.00005 0.00009 0.00006 0.00016 2.72065 R6 2.89312 -0.00003 0.00019 -0.00002 0.00017 2.89329 R7 2.06251 0.00000 -0.00001 0.00004 0.00003 2.06254 R8 2.63394 -0.00006 -0.00016 -0.00002 -0.00017 2.63376 R9 2.88876 -0.00000 0.00005 -0.00009 -0.00004 2.88872 R10 2.70593 -0.00001 0.00003 -0.00001 0.00003 2.70596 R11 2.07223 0.00001 -0.00001 -0.00000 -0.00002 2.07221 R12 2.65215 -0.00001 0.00015 -0.00003 0.00012 2.65227 R13 2.68411 -0.00003 0.00000 0.00006 0.00006 2.68417 R14 2.07078 0.00000 -0.00001 0.00002 0.00001 2.07079 R15 2.07549 -0.00001 -0.00009 -0.00002 -0.00011 2.07538 R16 2.70019 -0.00003 0.00003 0.00002 0.00005 2.70024 R17 2.93964 -0.00001 -0.00009 -0.00001 -0.00010 2.93954 R18 2.08398 -0.00000 0.00003 -0.00000 0.00003 2.08401 R19 2.87768 0.00001 0.00003 -0.00005 -0.00002 2.87766 R20 2.69378 -0.00003 0.00003 -0.00010 -0.00007 2.69371 R21 2.06860 -0.00001 -0.00000 -0.00001 -0.00001 2.06859 R22 1.83985 0.00001 0.00003 -0.00004 -0.00001 1.83984 R23 2.68768 -0.00001 -0.00028 0.00002 -0.00026 2.68741 R24 2.06286 -0.00000 0.00003 -0.00001 0.00002 2.06288 R25 2.64277 -0.00005 -0.00004 0.00005 0.00001 2.64277 R26 2.71615 -0.00005 0.00000 0.00002 0.00002 2.71617 R27 2.89000 0.00002 -0.00001 0.00006 0.00005 2.89004 R28 2.69148 -0.00000 -0.00003 -0.00001 -0.00003 2.69145 R29 2.07158 0.00001 -0.00002 0.00005 0.00002 2.07160 R30 1.83980 0.00001 -0.00001 0.00002 0.00001 1.83981 R31 2.71435 0.00003 0.00002 0.00005 0.00008 2.71443 R32 2.68073 -0.00004 0.00011 0.00005 0.00016 2.68089 R33 2.90439 -0.00001 0.00008 0.00004 0.00011 2.90450 R34 2.07099 0.00001 0.00000 0.00001 0.00001 2.07100 R35 2.91094 0.00000 0.00007 0.00001 0.00008 2.91102 R36 2.88592 0.00001 0.00004 -0.00008 -0.00003 2.88588 R37 2.07236 -0.00000 -0.00002 -0.00002 -0.00004 2.07232 R38 2.88028 0.00002 0.00009 0.00009 0.00018 2.88046 R39 2.68171 -0.00001 0.00003 -0.00003 0.00000 2.68172 R40 2.08230 -0.00000 -0.00000 -0.00002 -0.00003 2.08227 R41 1.83555 -0.00000 0.00000 0.00000 0.00000 1.83555 R42 2.91423 0.00003 -0.00000 -0.00004 -0.00004 2.91419 R43 2.90654 -0.00001 0.00002 0.00004 0.00005 2.90659 R44 2.07037 -0.00000 -0.00002 0.00001 -0.00001 2.07036 R45 2.72410 -0.00004 -0.00010 0.00009 -0.00000 2.72409 R46 2.88403 0.00002 -0.00010 -0.00008 -0.00018 2.88385 R47 2.66866 0.00000 0.00007 0.00001 0.00008 2.66874 R48 2.08525 0.00001 -0.00004 -0.00005 -0.00009 2.08516 R49 2.70262 0.00000 -0.00001 -0.00001 -0.00002 2.70261 R50 2.08022 -0.00000 -0.00001 -0.00002 -0.00004 2.08018 R51 2.68891 0.00008 0.00006 0.00017 0.00023 2.68913 R52 2.07533 0.00000 -0.00002 -0.00002 -0.00004 2.07529 R53 2.08301 -0.00002 -0.00002 -0.00004 -0.00006 2.08295 R54 1.83809 -0.00001 -0.00000 -0.00001 -0.00001 1.83808 R55 2.72148 -0.00001 -0.00005 -0.00000 -0.00006 2.72142 R56 2.87786 0.00003 0.00003 -0.00003 0.00000 2.87786 R57 2.07727 -0.00000 0.00000 -0.00002 -0.00002 2.07726 R58 2.90644 -0.00001 0.00008 -0.00001 0.00006 2.90650 R59 2.69180 -0.00002 -0.00009 -0.00006 -0.00016 2.69164 R60 2.07181 0.00000 -0.00003 0.00000 -0.00002 2.07179 R61 2.92697 0.00002 -0.00005 -0.00007 -0.00012 2.92685 R62 2.86423 -0.00002 -0.00003 0.00007 0.00004 2.86427 R63 2.07294 -0.00001 -0.00001 -0.00004 -0.00005 2.07288 R64 2.89050 -0.00001 -0.00016 -0.00013 -0.00029 2.89021 R65 2.73244 0.00002 -0.00005 0.00005 0.00000 2.73244 R66 2.06673 -0.00000 0.00005 0.00002 0.00007 2.06681 R67 1.83705 -0.00001 0.00000 -0.00003 -0.00003 1.83702 R68 1.82988 0.00000 -0.00004 0.00003 -0.00000 1.82987 R69 1.84900 -0.00003 -0.00001 -0.00007 -0.00008 1.84892 R70 2.64799 0.00001 0.00008 -0.00002 0.00005 2.64805 R71 2.67618 0.00001 -0.00013 -0.00004 -0.00017 2.67602 R72 2.08079 0.00000 0.00000 0.00003 0.00004 2.08082 R73 2.07706 -0.00000 0.00002 -0.00002 0.00000 2.07707 R74 2.89737 -0.00001 -0.00005 0.00008 0.00003 2.89740 R75 2.67169 -0.00001 -0.00004 -0.00002 -0.00006 2.67163 R76 2.07565 0.00001 0.00002 0.00002 0.00005 2.07569 R77 1.83481 0.00000 0.00004 0.00001 0.00005 1.83486 R78 2.66849 0.00005 0.00010 0.00023 0.00033 2.66882 R79 2.08349 0.00000 -0.00004 -0.00009 -0.00014 2.08335 R80 2.70744 0.00001 -0.00004 -0.00010 -0.00014 2.70730 R81 2.07762 0.00001 0.00000 0.00002 0.00002 2.07764 R82 2.07198 0.00000 0.00000 0.00002 0.00002 2.07201 R83 1.83706 0.00001 0.00002 0.00004 0.00006 1.83712 R84 2.68694 -0.00002 -0.00012 0.00008 -0.00004 2.68690 R85 2.07200 0.00000 0.00003 -0.00002 0.00001 2.07201 R86 1.85037 -0.00001 0.00004 -0.00003 0.00001 1.85037 R87 1.83785 -0.00003 -0.00004 0.00000 -0.00004 1.83781 R88 1.85335 0.00001 -0.00003 0.00012 0.00009 1.85344 R89 1.83023 0.00000 -0.00001 0.00003 0.00002 1.83024 R90 1.83350 0.00000 0.00001 0.00001 0.00002 1.83352 A1 1.81272 -0.00010 0.00010 0.00006 0.00016 1.81288 A2 1.98162 0.00004 0.00013 0.00008 0.00021 1.98184 A3 1.92851 -0.00002 -0.00010 -0.00016 -0.00026 1.92825 A4 1.94597 0.00009 0.00016 0.00010 0.00027 1.94624 A5 1.91110 -0.00002 -0.00008 -0.00009 -0.00017 1.91093 A6 1.88325 0.00001 -0.00021 -0.00000 -0.00021 1.88303 A7 2.00856 0.00001 -0.00005 -0.00007 -0.00012 2.00844 A8 1.97902 -0.00010 -0.00033 -0.00019 -0.00052 1.97850 A9 1.88525 0.00002 0.00014 0.00011 0.00025 1.88550 A10 1.76972 0.00011 -0.00003 -0.00002 -0.00005 1.76967 A11 1.90536 -0.00002 -0.00007 0.00009 0.00001 1.90537 A12 1.91257 -0.00002 0.00035 0.00009 0.00044 1.91301 A13 2.06711 0.00017 0.00010 0.00011 0.00021 2.06733 A14 1.99228 -0.00003 -0.00031 -0.00011 -0.00041 1.99186 A15 1.89259 0.00002 0.00006 -0.00007 -0.00002 1.89257 A16 1.86816 0.00000 0.00017 0.00010 0.00027 1.86843 A17 1.89888 0.00002 -0.00003 -0.00003 -0.00006 1.89882 A18 1.88659 -0.00000 0.00019 0.00010 0.00029 1.88688 A19 1.92509 -0.00001 -0.00007 0.00001 -0.00006 1.92504 A20 2.06261 -0.00003 0.00010 0.00019 0.00029 2.06290 A21 1.95622 -0.00039 0.00027 0.00034 0.00061 1.95683 A22 1.88228 0.00004 -0.00010 0.00016 0.00006 1.88234 A23 1.89946 0.00016 0.00020 -0.00020 -0.00001 1.89946 A24 1.93920 0.00012 -0.00024 0.00010 -0.00014 1.93906 A25 1.89560 0.00010 -0.00021 -0.00034 -0.00055 1.89505 A26 1.88967 -0.00003 0.00009 -0.00007 0.00002 1.88969 A27 1.82708 -0.00011 0.00000 0.00000 0.00001 1.82709 A28 1.97848 0.00012 0.00022 0.00015 0.00037 1.97884 A29 1.92108 -0.00003 0.00009 -0.00007 0.00002 1.92109 A30 1.93636 0.00002 -0.00027 -0.00009 -0.00037 1.93599 A31 1.91619 0.00000 -0.00005 0.00001 -0.00004 1.91615 A32 1.88432 -0.00001 0.00000 0.00000 0.00000 1.88432 A33 1.92292 -0.00001 0.00006 -0.00005 0.00002 1.92293 A34 1.90965 -0.00002 0.00006 -0.00002 0.00003 1.90968 A35 1.91417 0.00002 -0.00014 0.00013 -0.00001 1.91415 A36 1.97102 0.00001 -0.00002 -0.00010 -0.00012 1.97090 A37 1.88907 -0.00000 0.00003 0.00003 0.00006 1.88913 A38 1.85531 0.00000 0.00000 0.00002 0.00002 1.85533 A39 1.83016 -0.00002 0.00013 -0.00005 0.00008 1.83024 A40 1.90532 0.00001 0.00008 0.00005 0.00013 1.90546 A41 1.99364 0.00001 0.00009 -0.00001 0.00008 1.99371 A42 1.84119 -0.00002 -0.00016 0.00006 -0.00011 1.84108 A43 1.84608 -0.00003 -0.00006 -0.00007 -0.00013 1.84594 A44 1.95960 0.00002 -0.00005 -0.00002 -0.00007 1.95953 A45 1.92073 0.00002 0.00012 -0.00002 0.00010 1.92083 A46 2.03671 0.00014 0.00034 0.00010 0.00044 2.03715 A47 2.01536 0.00001 -0.00045 -0.00014 -0.00061 2.01475 A48 1.92531 -0.00003 -0.00019 -0.00005 -0.00024 1.92507 A49 1.92542 0.00001 -0.00007 -0.00007 -0.00014 1.92529 A50 1.86665 0.00000 0.00005 0.00012 0.00017 1.86682 A51 1.93433 -0.00000 0.00016 -0.00010 0.00006 1.93439 A52 1.88622 0.00002 0.00004 0.00009 0.00012 1.88635 A53 1.92434 -0.00000 0.00001 0.00003 0.00004 1.92438 A54 1.83824 -0.00003 0.00008 -0.00019 -0.00011 1.83812 A55 2.04692 0.00001 0.00026 -0.00009 0.00017 2.04709 A56 1.97104 -0.00005 0.00046 -0.00004 0.00042 1.97146 A57 1.88416 -0.00001 -0.00010 -0.00005 -0.00015 1.88401 A58 1.93575 0.00002 -0.00014 -0.00011 -0.00024 1.93551 A59 1.91850 0.00003 0.00007 0.00014 0.00020 1.91869 A60 1.82859 -0.00002 -0.00033 0.00012 -0.00021 1.82838 A61 1.92597 0.00003 0.00004 -0.00005 -0.00002 1.92595 A62 1.96363 0.00001 -0.00013 0.00009 -0.00005 1.96359 A63 1.93026 -0.00004 -0.00029 0.00014 -0.00014 1.93012 A64 1.84473 -0.00000 -0.00002 -0.00013 -0.00015 1.84458 A65 1.99856 0.00001 0.00034 -0.00019 0.00016 1.99872 A66 1.84772 0.00000 -0.00002 -0.00003 -0.00005 1.84767 A67 1.86754 0.00002 0.00011 0.00011 0.00022 1.86776 A68 1.92977 0.00001 -0.00009 0.00014 0.00005 1.92982 A69 1.89120 -0.00002 -0.00005 -0.00010 -0.00014 1.89106 A70 1.88017 -0.00000 0.00011 0.00004 0.00015 1.88032 A71 1.95732 0.00001 -0.00007 -0.00002 -0.00010 1.95722 A72 1.87479 -0.00001 0.00007 -0.00006 0.00001 1.87480 A73 1.92931 0.00001 0.00004 0.00001 0.00005 1.92936 A74 1.84343 0.00000 0.00003 -0.00000 0.00003 1.84345 A75 1.85366 0.00000 0.00001 -0.00016 -0.00015 1.85351 A76 1.93340 -0.00000 -0.00005 0.00002 -0.00003 1.93337 A77 1.91046 -0.00000 -0.00001 0.00000 -0.00001 1.91045 A78 1.93637 0.00001 0.00003 0.00011 0.00015 1.93652 A79 1.89866 0.00001 -0.00006 0.00008 0.00002 1.89868 A80 1.92946 -0.00001 0.00008 -0.00006 0.00002 1.92948 A81 2.01193 0.00000 0.00058 0.00013 0.00071 2.01264 A82 1.88739 -0.00002 -0.00035 0.00005 -0.00031 1.88708 A83 1.91810 0.00000 -0.00003 -0.00025 -0.00027 1.91782 A84 1.86808 -0.00000 0.00017 -0.00000 0.00017 1.86825 A85 1.95833 0.00001 0.00005 0.00013 0.00018 1.95851 A86 1.89940 0.00001 0.00008 0.00001 0.00009 1.89949 A87 1.92982 0.00000 0.00009 0.00006 0.00015 1.92997 A88 1.87621 -0.00002 0.00000 0.00002 0.00002 1.87623 A89 1.93952 0.00001 -0.00008 0.00004 -0.00004 1.93948 A90 1.95502 0.00000 0.00007 -0.00001 0.00006 1.95509 A91 1.86336 0.00001 0.00005 0.00004 0.00009 1.86345 A92 1.91131 -0.00001 -0.00009 -0.00007 -0.00016 1.91115 A93 1.91560 -0.00000 0.00004 -0.00002 0.00002 1.91562 A94 1.88839 0.00003 -0.00031 0.00008 -0.00023 1.88816 A95 1.91664 -0.00000 -0.00004 0.00003 -0.00001 1.91663 A96 1.91662 -0.00002 0.00019 -0.00008 0.00012 1.91673 A97 1.95260 -0.00002 -0.00004 -0.00000 -0.00004 1.95255 A98 1.90680 0.00001 0.00013 -0.00011 0.00002 1.90683 A99 1.88279 0.00001 0.00007 0.00008 0.00015 1.88294 A100 1.84348 -0.00000 0.00005 -0.00006 -0.00001 1.84347 A101 1.92758 -0.00001 -0.00009 -0.00002 -0.00010 1.92748 A102 1.98744 0.00007 -0.00013 0.00007 -0.00006 1.98737 A103 1.88844 -0.00002 0.00000 0.00004 0.00004 1.88848 A104 1.86368 -0.00003 0.00009 -0.00009 0.00000 1.86368 A105 1.90626 0.00001 0.00005 -0.00003 0.00002 1.90628 A106 1.88904 -0.00002 0.00009 0.00002 0.00011 1.88915 A107 1.92413 -0.00001 0.00009 0.00003 0.00012 1.92425 A108 1.96248 -0.00000 0.00003 0.00003 0.00006 1.96255 A109 1.88416 0.00001 -0.00004 0.00004 0.00000 1.88416 A110 1.95272 0.00000 0.00002 -0.00003 -0.00000 1.95272 A111 1.90217 0.00000 0.00001 0.00001 0.00001 1.90218 A112 1.83400 -0.00000 -0.00012 -0.00009 -0.00021 1.83379 A113 1.91189 0.00001 0.00000 -0.00036 -0.00036 1.91153 A114 1.87358 -0.00005 -0.00024 0.00020 -0.00005 1.87353 A115 1.92495 0.00001 0.00006 -0.00003 0.00003 1.92498 A116 1.93632 0.00008 -0.00038 0.00012 -0.00026 1.93606 A117 1.90854 -0.00002 0.00027 0.00017 0.00043 1.90898 A118 1.90843 -0.00002 0.00030 -0.00010 0.00019 1.90863 A119 1.90660 0.00001 -0.00039 0.00003 -0.00036 1.90624 A120 1.92854 0.00002 0.00022 0.00016 0.00038 1.92892 A121 1.89332 -0.00001 -0.00020 -0.00006 -0.00026 1.89307 A122 1.97767 -0.00001 -0.00043 -0.00035 -0.00078 1.97689 A123 1.91177 -0.00001 0.00012 -0.00022 -0.00010 1.91166 A124 1.84350 0.00000 0.00073 0.00044 0.00117 1.84467 A125 1.84258 -0.00001 0.00005 -0.00010 -0.00005 1.84254 A126 1.90122 0.00002 -0.00008 0.00015 0.00007 1.90129 A127 1.95285 0.00002 0.00025 -0.00012 0.00013 1.95298 A128 2.01814 -0.00000 -0.00011 -0.00002 -0.00013 2.01801 A129 1.90682 0.00005 -0.00000 -0.00004 -0.00005 1.90677 A130 1.87313 -0.00002 0.00007 -0.00009 -0.00003 1.87310 A131 1.89981 -0.00002 -0.00003 0.00003 0.00001 1.89981 A132 1.94553 -0.00002 0.00002 0.00002 0.00004 1.94557 A133 1.95691 -0.00000 0.00004 0.00006 0.00009 1.95700 A134 1.87924 0.00001 -0.00009 0.00002 -0.00007 1.87917 A135 1.92222 0.00000 0.00008 -0.00001 0.00007 1.92229 A136 1.97730 -0.00001 -0.00003 -0.00005 -0.00008 1.97722 A137 1.89603 0.00001 -0.00004 0.00003 -0.00001 1.89602 A138 1.94316 0.00001 0.00000 0.00000 0.00000 1.94317 A139 1.87086 -0.00001 -0.00012 0.00001 -0.00012 1.87074 A140 1.84922 0.00000 0.00010 0.00003 0.00013 1.84935 A141 1.88645 -0.00001 -0.00003 -0.00004 -0.00007 1.88637 A142 1.87553 -0.00001 0.00031 -0.00004 0.00027 1.87580 A143 1.98941 -0.00001 0.00045 0.00067 0.00113 1.99054 A144 1.87253 0.00002 -0.00006 0.00003 -0.00003 1.87250 A145 1.98057 0.00001 -0.00044 -0.00054 -0.00098 1.97960 A146 1.89365 -0.00001 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0.00038 0.00039 0.00078 1.18982 D232 -1.02131 0.00001 0.00115 0.00066 0.00181 -1.01949 D233 1.19451 -0.00000 0.00167 0.00112 0.00279 1.19730 D234 -3.04073 0.00000 0.00110 0.00058 0.00169 -3.03905 D235 1.76535 0.00003 0.00977 0.00812 0.01788 1.78323 D236 -0.38084 0.00002 0.01043 0.00820 0.01863 -0.36221 D237 -2.47364 0.00003 0.01006 0.00837 0.01843 -2.45521 D238 -1.00555 0.00000 -0.00033 -0.00006 -0.00040 -1.00594 D239 1.08148 0.00000 -0.00041 0.00023 -0.00018 1.08130 D240 -3.09665 0.00000 -0.00031 0.00007 -0.00024 -3.09689 D241 3.03395 -0.00001 -0.00005 0.00102 0.00097 3.03492 D242 0.96674 -0.00001 -0.00015 0.00115 0.00100 0.96775 D243 -1.14159 0.00000 -0.00007 0.00107 0.00100 -1.14059 D244 0.94329 0.00001 -0.00012 -0.00002 -0.00014 0.94314 D245 -1.21751 -0.00000 -0.00003 -0.00030 -0.00033 -1.21784 D246 2.98236 -0.00000 -0.00015 -0.00023 -0.00038 2.98198 D247 -3.13142 -0.00000 -0.00009 -0.00009 -0.00019 -3.13161 D248 0.99097 -0.00001 -0.00000 -0.00037 -0.00037 0.99060 D249 -1.09235 -0.00001 -0.00012 -0.00030 -0.00042 -1.09277 D250 -1.11645 0.00000 -0.00004 -0.00006 -0.00010 -1.11655 D251 3.00594 -0.00000 0.00005 -0.00033 -0.00028 3.00565 D252 0.92262 -0.00001 -0.00007 -0.00026 -0.00033 0.92228 D253 1.26252 -0.00000 0.00080 -0.00058 0.00022 1.26274 D254 -0.91539 -0.00001 0.00071 -0.00053 0.00018 -0.91520 D255 -2.94366 -0.00000 0.00080 -0.00056 0.00024 -2.94341 D256 1.57761 -0.00003 -0.00325 -0.00275 -0.00600 1.57161 D257 -0.57710 -0.00001 -0.00369 -0.00280 -0.00648 -0.58358 D258 -2.65182 -0.00001 -0.00320 -0.00250 -0.00570 -2.65753 D259 -2.97554 -0.00002 0.00111 -0.00185 -0.00074 -2.97629 D260 -0.88049 -0.00004 0.00104 -0.00193 -0.00089 -0.88138 D261 1.23091 -0.00000 0.00103 -0.00183 -0.00080 1.23011 D262 1.12466 -0.00000 -0.00043 0.00025 -0.00018 1.12447 D263 -3.00774 0.00001 -0.00053 0.00048 -0.00005 -3.00779 D264 -0.92719 0.00000 -0.00047 0.00044 -0.00003 -0.92722 Item Value Threshold Converged? Maximum Force 0.000386 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.023234 0.010000 NO RMS Displacement 0.004382 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085789 0.714565 1.576606 2 6 0 -0.692071 -0.625613 1.484888 3 8 0 0.841422 0.758504 0.355392 4 6 0 -0.824602 1.944381 1.720557 5 8 0 -1.943648 -0.654558 2.195856 6 6 0 0.047866 -1.802171 2.127039 7 6 0 1.839164 1.723040 0.226326 8 6 0 -2.077338 1.699390 2.561617 9 8 0 -0.066497 3.001435 2.319172 10 6 0 -2.800440 0.450549 2.075399 11 8 0 1.367785 -1.943782 1.621772 12 8 0 2.850249 1.094779 -0.564092 13 6 0 1.345037 3.036244 -0.445260 14 8 0 -2.900358 2.862959 2.535960 15 8 0 -3.204850 0.732897 0.741550 16 6 0 1.727303 -3.209509 1.147984 17 6 0 4.059493 1.852562 -0.735625 18 6 0 2.477877 3.682477 -1.243981 19 8 0 0.222595 2.771995 -1.281196 20 6 0 -4.024713 -0.244305 0.081108 21 8 0 1.416952 -3.395548 -0.223760 22 6 0 3.237318 -3.387889 1.372462 23 6 0 3.827472 3.370080 -0.608050 24 6 0 5.168705 1.303631 0.159078 25 8 0 2.232120 5.078138 -1.318756 26 6 0 -3.736946 -0.098891 -1.426933 27 6 0 -5.513211 -0.001399 0.382986 28 6 0 2.090827 -2.504317 -1.134584 29 6 0 3.970848 -2.389048 0.481878 30 8 0 3.543998 -3.210007 2.739474 31 8 0 4.809846 4.105248 -1.342774 32 8 0 5.648582 0.095226 -0.419267 33 8 0 -4.624626 -0.936562 -2.191304 34 6 0 -2.318100 -0.484649 -1.823525 35 6 0 -6.390360 -0.893238 -0.511911 36 8 0 -5.822240 -0.167178 1.763497 37 6 0 3.623208 -2.668850 -0.981002 38 6 0 1.644960 -2.869081 -2.536554 39 8 0 5.391809 -2.421351 0.747550 40 6 0 -5.993048 -0.718816 -1.982470 41 8 0 -2.024733 -1.772815 -1.313753 42 8 0 -7.775722 -0.682234 -0.324891 43 8 0 4.378882 -1.901192 -1.894342 44 8 0 0.304905 -2.407437 -2.745363 45 8 0 -6.411823 0.591284 -2.342897 46 1 0 0.774961 0.701845 2.434519 47 1 0 -0.874037 -0.839122 0.430108 48 1 0 -1.142519 2.229140 0.710457 49 1 0 -0.542285 -2.708017 1.948226 50 1 0 0.104150 -1.636331 3.211229 51 1 0 2.246964 1.980765 1.218024 52 1 0 -1.794551 1.546045 3.607934 53 1 0 -0.714701 3.707207 2.491264 54 1 0 -3.671769 0.211974 2.688196 55 1 0 1.063797 3.722209 0.362269 56 1 0 -3.367694 2.828643 1.682559 57 1 0 1.169041 -3.995217 1.669576 58 1 0 4.370898 1.683125 -1.773366 59 1 0 2.476259 3.235057 -2.250945 60 1 0 -0.020667 3.627882 -1.670772 61 1 0 -3.726053 -1.248342 0.402085 62 1 0 3.494026 -4.410570 1.047264 63 1 0 3.824100 3.700202 0.442061 64 1 0 4.783516 1.146069 1.175366 65 1 0 5.994764 2.030939 0.219139 66 1 0 3.032917 5.464358 -1.713274 67 1 0 -3.899170 0.951420 -1.707738 68 1 0 -5.734950 1.050039 0.165540 69 1 0 1.813576 -1.464115 -0.923987 70 1 0 3.642791 -1.380530 0.749206 71 1 0 4.512587 -3.139439 2.782549 72 1 0 5.594235 4.223417 -0.787410 73 1 0 5.772674 -0.606205 0.251457 74 1 0 -2.268441 -0.465480 -2.923362 75 1 0 -1.623588 0.278491 -1.444882 76 1 0 -6.206565 -1.943626 -0.248461 77 1 0 -5.964286 -1.113330 1.929007 78 1 0 3.863457 -3.721780 -1.202449 79 1 0 1.702524 -3.960457 -2.656347 80 1 0 2.328306 -2.391810 -3.248925 81 1 0 5.816000 -2.929329 0.035426 82 1 0 -6.500240 -1.467173 -2.602912 83 1 0 -1.149817 -2.044496 -1.659436 84 1 0 -7.971654 0.181096 -0.727487 85 1 0 4.568366 -1.022676 -1.501572 86 1 0 -0.018387 -2.775017 -3.581070 87 1 0 -6.285931 0.689854 -3.299888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0998337 0.0472826 0.0408328 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6940.9400606348 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33897707 A.U. after 9 cycles Convg = 0.4732D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000405176 RMS 0.000039539 Step number 136 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 4.08D-02 DXMaxT set to 4.31D-01 Eigenvalues --- 0.00092 0.00175 0.00211 0.00266 0.00295 Eigenvalues --- 0.00338 0.00356 0.00407 0.00436 0.00473 Eigenvalues --- 0.00512 0.00593 0.00637 0.00660 0.00688 Eigenvalues --- 0.00731 0.00816 0.00866 0.00959 0.00987 Eigenvalues --- 0.01046 0.01088 0.01157 0.01187 0.01239 Eigenvalues --- 0.01287 0.01366 0.01424 0.01470 0.01636 Eigenvalues --- 0.02176 0.02436 0.02554 0.02635 0.02902 Eigenvalues --- 0.02984 0.03029 0.03083 0.03260 0.03339 Eigenvalues --- 0.03470 0.03845 0.04218 0.04372 0.04386 Eigenvalues --- 0.04497 0.04554 0.04586 0.04619 0.04648 Eigenvalues --- 0.04674 0.04721 0.04845 0.04916 0.04929 Eigenvalues --- 0.04955 0.05004 0.05048 0.05126 0.05231 Eigenvalues --- 0.05270 0.05319 0.05358 0.05434 0.05571 Eigenvalues --- 0.05639 0.05732 0.05779 0.05859 0.05919 Eigenvalues --- 0.05951 0.06019 0.06066 0.06160 0.06228 Eigenvalues --- 0.06317 0.06334 0.06448 0.06505 0.06638 Eigenvalues --- 0.06744 0.06786 0.06819 0.06907 0.06960 Eigenvalues --- 0.07083 0.07094 0.07189 0.07221 0.07353 Eigenvalues --- 0.07435 0.07589 0.07679 0.07891 0.08089 Eigenvalues --- 0.08371 0.08578 0.08872 0.09065 0.09246 Eigenvalues --- 0.09754 0.10152 0.10472 0.10805 0.10838 Eigenvalues --- 0.11113 0.11235 0.11278 0.11453 0.11613 Eigenvalues --- 0.11916 0.12639 0.12831 0.13628 0.13783 Eigenvalues --- 0.13847 0.13889 0.14341 0.14915 0.15339 Eigenvalues --- 0.15848 0.15932 0.16010 0.16037 0.16077 Eigenvalues --- 0.16116 0.16143 0.16222 0.16250 0.16431 Eigenvalues --- 0.16459 0.16728 0.16912 0.17158 0.17282 Eigenvalues --- 0.17443 0.17696 0.18056 0.18425 0.18808 Eigenvalues --- 0.18941 0.19100 0.19389 0.19779 0.19920 Eigenvalues --- 0.20010 0.20110 0.20584 0.20696 0.21301 Eigenvalues --- 0.21591 0.22036 0.22238 0.22367 0.23123 Eigenvalues --- 0.23764 0.24558 0.24856 0.25650 0.26087 Eigenvalues --- 0.26104 0.26471 0.26654 0.26904 0.26995 Eigenvalues --- 0.27192 0.27477 0.27535 0.27735 0.27905 Eigenvalues --- 0.28139 0.28247 0.28477 0.28956 0.29309 Eigenvalues --- 0.29634 0.30669 0.31664 0.33726 0.34024 Eigenvalues --- 0.34102 0.34197 0.34209 0.34236 0.34267 Eigenvalues --- 0.34283 0.34315 0.34320 0.34368 0.34377 Eigenvalues --- 0.34416 0.34430 0.34439 0.34456 0.34473 Eigenvalues --- 0.34536 0.34556 0.34601 0.34610 0.34645 Eigenvalues --- 0.34650 0.34734 0.34772 0.34805 0.34859 Eigenvalues --- 0.34975 0.35419 0.35670 0.36917 0.37560 Eigenvalues --- 0.37812 0.38067 0.38425 0.38606 0.38834 Eigenvalues --- 0.38986 0.39046 0.39899 0.40110 0.40521 Eigenvalues --- 0.41006 0.41130 0.41237 0.41419 0.41633 Eigenvalues --- 0.41870 0.41988 0.42221 0.42368 0.42808 Eigenvalues --- 0.43312 0.44552 0.45783 0.45924 0.50198 Eigenvalues --- 0.50924 0.51062 0.51191 0.51249 0.51272 Eigenvalues --- 0.51337 0.51388 0.51431 0.51520 0.51548 Eigenvalues --- 0.51697 0.51807 0.52434 0.57401 0.62504 Eigenvalues --- 0.67961 0.82615 1.70139 4.62969 13.63566 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.88494 -0.35119 -0.52706 -0.01741 0.03442 DIIS coeff's: 0.14522 0.06659 -0.08079 -0.18746 -0.03138 DIIS coeff's: 0.07802 -0.11682 0.06529 0.08112 -0.02771 DIIS coeff's: -0.02713 -0.00276 0.01121 0.00293 Cosine: 0.908 > 0.500 Length: 1.087 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00719624 RMS(Int)= 0.00003681 Iteration 2 RMS(Cart)= 0.00004862 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93337 0.00012 0.00003 0.00004 0.00007 2.93345 R2 2.71508 -0.00001 -0.00011 -0.00005 -0.00016 2.71492 R3 2.90427 -0.00000 -0.00010 -0.00004 -0.00014 2.90413 R4 2.07967 0.00001 0.00005 0.00002 0.00006 2.07974 R5 2.72065 -0.00002 0.00008 0.00000 0.00008 2.72074 R6 2.89329 0.00002 0.00014 0.00003 0.00017 2.89346 R7 2.06254 0.00001 0.00004 0.00003 0.00007 2.06260 R8 2.63376 0.00007 -0.00019 0.00009 -0.00010 2.63366 R9 2.88872 -0.00002 -0.00000 0.00001 0.00000 2.88872 R10 2.70596 -0.00003 0.00005 -0.00007 -0.00002 2.70593 R11 2.07221 0.00001 -0.00002 0.00004 0.00002 2.07223 R12 2.65227 -0.00004 0.00005 -0.00005 -0.00000 2.65226 R13 2.68417 -0.00005 -0.00008 -0.00006 -0.00014 2.68402 R14 2.07079 0.00001 -0.00000 0.00004 0.00004 2.07082 R15 2.07538 0.00001 -0.00012 0.00004 -0.00008 2.07530 R16 2.70024 0.00002 0.00016 -0.00009 0.00007 2.70030 R17 2.93954 0.00000 -0.00013 -0.00000 -0.00014 2.93940 R18 2.08401 -0.00000 -0.00002 0.00003 0.00001 2.08402 R19 2.87766 -0.00007 0.00003 -0.00006 -0.00002 2.87763 R20 2.69371 -0.00000 -0.00008 0.00007 -0.00002 2.69370 R21 2.06859 -0.00000 -0.00000 0.00000 -0.00000 2.06859 R22 1.83984 0.00002 -0.00002 0.00003 0.00001 1.83985 R23 2.68741 0.00003 -0.00012 0.00010 -0.00002 2.68739 R24 2.06288 -0.00001 0.00001 -0.00002 -0.00001 2.06287 R25 2.64277 0.00005 -0.00003 0.00009 0.00005 2.64283 R26 2.71617 0.00005 -0.00013 0.00000 -0.00013 2.71604 R27 2.89004 -0.00003 0.00002 0.00002 0.00004 2.89008 R28 2.69145 0.00001 -0.00006 0.00003 -0.00004 2.69141 R29 2.07160 -0.00001 0.00004 -0.00005 -0.00001 2.07159 R30 1.83981 0.00001 0.00000 0.00001 0.00002 1.83983 R31 2.71443 0.00001 0.00003 0.00002 0.00005 2.71448 R32 2.68089 -0.00004 -0.00001 0.00003 0.00002 2.68091 R33 2.90450 -0.00001 0.00024 0.00002 0.00026 2.90476 R34 2.07100 0.00000 0.00003 -0.00000 0.00002 2.07102 R35 2.91102 -0.00002 0.00007 -0.00001 0.00006 2.91108 R36 2.88588 0.00001 0.00005 -0.00000 0.00004 2.88593 R37 2.07232 0.00000 -0.00000 -0.00000 -0.00000 2.07232 R38 2.88046 -0.00004 0.00017 -0.00007 0.00010 2.88056 R39 2.68172 0.00000 0.00002 -0.00001 0.00001 2.68172 R40 2.08227 -0.00000 -0.00003 0.00000 -0.00002 2.08225 R41 1.83555 -0.00001 -0.00001 -0.00000 -0.00002 1.83554 R42 2.91419 -0.00000 -0.00003 -0.00006 -0.00009 2.91410 R43 2.90659 -0.00001 -0.00001 -0.00001 -0.00002 2.90658 R44 2.07036 0.00000 -0.00000 0.00002 0.00002 2.07039 R45 2.72409 -0.00003 -0.00007 0.00012 0.00004 2.72413 R46 2.88385 -0.00005 -0.00021 -0.00016 -0.00036 2.88349 R47 2.66874 0.00001 0.00012 0.00004 0.00015 2.66890 R48 2.08516 0.00000 -0.00013 -0.00002 -0.00015 2.08500 R49 2.70261 0.00001 0.00004 -0.00003 0.00001 2.70262 R50 2.08018 0.00001 -0.00001 0.00002 0.00000 2.08018 R51 2.68913 -0.00001 0.00022 0.00003 0.00025 2.68939 R52 2.07529 0.00000 -0.00004 -0.00001 -0.00005 2.07524 R53 2.08295 -0.00001 -0.00010 0.00002 -0.00008 2.08288 R54 1.83808 -0.00000 0.00000 -0.00001 -0.00000 1.83808 R55 2.72142 0.00000 -0.00002 -0.00001 -0.00003 2.72139 R56 2.87786 0.00001 0.00000 -0.00007 -0.00007 2.87779 R57 2.07726 0.00000 -0.00002 0.00003 0.00001 2.07727 R58 2.90650 0.00000 0.00006 0.00000 0.00006 2.90656 R59 2.69164 0.00002 -0.00012 0.00009 -0.00003 2.69161 R60 2.07179 0.00000 -0.00000 0.00000 -0.00000 2.07179 R61 2.92685 -0.00002 -0.00023 -0.00018 -0.00041 2.92644 R62 2.86427 -0.00001 0.00002 0.00000 0.00003 2.86430 R63 2.07288 -0.00001 -0.00005 -0.00004 -0.00009 2.07280 R64 2.89021 0.00002 -0.00043 0.00003 -0.00040 2.88980 R65 2.73244 -0.00001 0.00000 -0.00010 -0.00009 2.73234 R66 2.06681 0.00000 0.00011 0.00004 0.00015 2.06695 R67 1.83702 -0.00001 -0.00004 -0.00001 -0.00006 1.83696 R68 1.82987 0.00000 -0.00001 0.00001 -0.00000 1.82987 R69 1.84892 -0.00001 -0.00004 -0.00014 -0.00018 1.84874 R70 2.64805 0.00000 0.00000 0.00002 0.00002 2.64807 R71 2.67602 0.00004 -0.00014 0.00009 -0.00005 2.67596 R72 2.08082 0.00000 0.00001 0.00003 0.00004 2.08086 R73 2.07707 -0.00000 0.00001 -0.00000 0.00001 2.07708 R74 2.89740 -0.00001 -0.00006 0.00006 0.00000 2.89741 R75 2.67163 -0.00001 -0.00006 0.00001 -0.00005 2.67158 R76 2.07569 -0.00001 0.00000 -0.00001 -0.00001 2.07568 R77 1.83486 -0.00000 0.00002 0.00001 0.00003 1.83489 R78 2.66882 0.00002 0.00049 0.00008 0.00058 2.66940 R79 2.08335 -0.00000 -0.00013 -0.00006 -0.00019 2.08316 R80 2.70730 0.00001 -0.00019 0.00001 -0.00018 2.70712 R81 2.07764 0.00001 0.00005 0.00001 0.00005 2.07769 R82 2.07201 0.00000 0.00003 0.00002 0.00005 2.07206 R83 1.83712 0.00001 0.00008 -0.00001 0.00008 1.83720 R84 2.68690 -0.00002 0.00000 -0.00005 -0.00005 2.68685 R85 2.07201 0.00000 0.00002 -0.00001 0.00002 2.07203 R86 1.85037 -0.00001 -0.00001 0.00000 -0.00000 1.85037 R87 1.83781 -0.00002 -0.00004 0.00001 -0.00004 1.83777 R88 1.85344 -0.00001 0.00004 0.00001 0.00005 1.85349 R89 1.83024 0.00001 0.00002 0.00002 0.00004 1.83028 R90 1.83352 -0.00001 0.00001 -0.00002 -0.00001 1.83351 A1 1.81288 0.00014 0.00031 -0.00006 0.00024 1.81313 A2 1.98184 -0.00004 0.00024 -0.00003 0.00021 1.98204 A3 1.92825 0.00003 -0.00034 -0.00000 -0.00034 1.92791 A4 1.94624 -0.00010 0.00024 -0.00008 0.00017 1.94641 A5 1.91093 -0.00000 -0.00017 0.00010 -0.00008 1.91085 A6 1.88303 -0.00001 -0.00028 0.00007 -0.00020 1.88283 A7 2.00844 -0.00002 -0.00022 -0.00002 -0.00024 2.00820 A8 1.97850 0.00023 -0.00085 0.00013 -0.00072 1.97778 A9 1.88550 -0.00002 0.00043 -0.00003 0.00040 1.88590 A10 1.76967 -0.00014 0.00001 0.00005 0.00006 1.76973 A11 1.90537 0.00000 0.00011 -0.00006 0.00004 1.90542 A12 1.91301 -0.00006 0.00055 -0.00007 0.00048 1.91349 A13 2.06733 -0.00024 0.00000 -0.00006 -0.00006 2.06727 A14 1.99186 0.00003 -0.00045 0.00004 -0.00040 1.99146 A15 1.89257 0.00001 0.00000 0.00013 0.00013 1.89271 A16 1.86843 -0.00001 0.00026 -0.00004 0.00022 1.86865 A17 1.89882 -0.00004 -0.00005 -0.00010 -0.00015 1.89867 A18 1.88688 0.00001 0.00033 -0.00006 0.00027 1.88714 A19 1.92504 0.00000 -0.00009 0.00003 -0.00006 1.92497 A20 2.06290 0.00002 0.00008 0.00019 0.00027 2.06316 A21 1.95683 0.00022 0.00060 0.00007 0.00066 1.95749 A22 1.88234 -0.00006 0.00015 0.00012 0.00026 1.88260 A23 1.89946 -0.00004 0.00008 -0.00015 -0.00007 1.89939 A24 1.93906 -0.00013 -0.00021 0.00005 -0.00016 1.93890 A25 1.89505 -0.00001 -0.00059 0.00002 -0.00057 1.89447 A26 1.88969 0.00001 -0.00003 -0.00011 -0.00014 1.88955 A27 1.82709 0.00015 0.00015 -0.00001 0.00013 1.82722 A28 1.97884 -0.00015 0.00017 0.00007 0.00024 1.97909 A29 1.92109 0.00002 -0.00002 0.00003 0.00001 1.92110 A30 1.93599 -0.00001 -0.00023 -0.00008 -0.00032 1.93568 A31 1.91615 -0.00002 -0.00008 -0.00004 -0.00012 1.91603 A32 1.88432 0.00002 0.00001 0.00003 0.00004 1.88436 A33 1.92293 -0.00000 0.00004 0.00005 0.00009 1.92302 A34 1.90968 -0.00001 0.00004 0.00001 0.00004 1.90973 A35 1.91415 -0.00000 -0.00005 -0.00009 -0.00014 1.91402 A36 1.97090 0.00000 -0.00007 0.00004 -0.00004 1.97086 A37 1.88913 0.00000 -0.00000 0.00003 0.00002 1.88915 A38 1.85533 0.00000 0.00005 -0.00004 0.00001 1.85534 A39 1.83024 -0.00004 0.00008 -0.00012 -0.00004 1.83020 A40 1.90546 0.00003 0.00023 -0.00002 0.00021 1.90567 A41 1.99371 -0.00001 0.00007 0.00002 0.00008 1.99380 A42 1.84108 -0.00001 -0.00005 -0.00002 -0.00008 1.84100 A43 1.84594 -0.00003 -0.00022 0.00010 -0.00012 1.84582 A44 1.95953 0.00001 -0.00003 -0.00004 -0.00007 1.95946 A45 1.92083 0.00001 0.00002 -0.00004 -0.00002 1.92080 A46 2.03715 -0.00041 0.00095 0.00005 0.00100 2.03815 A47 2.01475 -0.00002 -0.00039 -0.00007 -0.00046 2.01429 A48 1.92507 0.00002 -0.00019 -0.00014 -0.00033 1.92474 A49 1.92529 -0.00001 -0.00003 0.00004 0.00000 1.92529 A50 1.86682 0.00000 0.00000 0.00008 0.00009 1.86691 A51 1.93439 0.00000 0.00007 0.00003 0.00010 1.93449 A52 1.88635 -0.00002 0.00015 -0.00005 0.00010 1.88645 A53 1.92438 0.00001 -0.00000 0.00004 0.00004 1.92442 A54 1.83812 -0.00001 -0.00006 0.00002 -0.00004 1.83809 A55 2.04709 -0.00000 0.00017 -0.00010 0.00007 2.04716 A56 1.97146 0.00001 0.00058 -0.00000 0.00058 1.97204 A57 1.88401 0.00008 -0.00037 -0.00002 -0.00039 1.88362 A58 1.93551 -0.00006 -0.00022 -0.00002 -0.00024 1.93527 A59 1.91869 -0.00001 0.00021 0.00007 0.00027 1.91897 A60 1.82838 -0.00001 -0.00021 -0.00002 -0.00024 1.82814 A61 1.92595 -0.00002 0.00003 0.00001 0.00004 1.92599 A62 1.96359 -0.00000 -0.00010 -0.00012 -0.00022 1.96336 A63 1.93012 0.00008 -0.00007 0.00011 0.00004 1.93017 A64 1.84458 -0.00002 -0.00005 -0.00007 -0.00012 1.84446 A65 1.99872 -0.00008 0.00002 -0.00003 -0.00001 1.99871 A66 1.84767 0.00001 0.00003 0.00005 0.00008 1.84775 A67 1.86776 0.00002 0.00019 0.00005 0.00024 1.86800 A68 1.92982 -0.00001 -0.00002 -0.00001 -0.00003 1.92978 A69 1.89106 0.00000 -0.00004 0.00007 0.00003 1.89108 A70 1.88032 -0.00000 0.00010 -0.00015 -0.00005 1.88027 A71 1.95722 -0.00001 -0.00013 0.00006 -0.00007 1.95715 A72 1.87480 0.00001 0.00007 -0.00002 0.00005 1.87485 A73 1.92936 -0.00000 0.00003 0.00004 0.00007 1.92944 A74 1.84345 0.00000 0.00004 -0.00002 0.00002 1.84347 A75 1.85351 -0.00001 -0.00007 -0.00011 -0.00018 1.85333 A76 1.93337 0.00002 0.00006 0.00016 0.00021 1.93359 A77 1.91045 -0.00001 -0.00000 -0.00004 -0.00004 1.91041 A78 1.93652 0.00000 0.00009 -0.00004 0.00005 1.93657 A79 1.89868 0.00001 0.00000 0.00002 0.00002 1.89870 A80 1.92948 -0.00001 -0.00007 0.00001 -0.00007 1.92941 A81 2.01264 0.00002 0.00064 0.00015 0.00080 2.01344 A82 1.88708 0.00001 -0.00067 -0.00000 -0.00067 1.88641 A83 1.91782 -0.00002 -0.00037 -0.00004 -0.00041 1.91741 A84 1.86825 -0.00000 0.00032 0.00007 0.00039 1.86864 A85 1.95851 0.00002 0.00033 0.00006 0.00039 1.95890 A86 1.89949 -0.00002 0.00020 -0.00002 0.00017 1.89966 A87 1.92997 0.00000 0.00018 -0.00007 0.00011 1.93008 A88 1.87623 0.00002 0.00006 -0.00003 0.00003 1.87626 A89 1.93948 -0.00000 0.00002 -0.00001 0.00001 1.93949 A90 1.95509 -0.00001 -0.00007 0.00002 -0.00005 1.95504 A91 1.86345 -0.00001 0.00007 0.00004 0.00010 1.86356 A92 1.91115 -0.00000 -0.00014 0.00004 -0.00009 1.91106 A93 1.91562 0.00000 0.00006 -0.00006 0.00001 1.91563 A94 1.88816 0.00005 0.00011 -0.00005 0.00006 1.88823 A95 1.91663 0.00001 0.00002 0.00009 0.00011 1.91674 A96 1.91673 -0.00004 -0.00004 -0.00004 -0.00007 1.91666 A97 1.95255 -0.00001 -0.00008 -0.00000 -0.00008 1.95247 A98 1.90683 -0.00002 -0.00018 0.00003 -0.00015 1.90667 A99 1.88294 0.00001 0.00016 -0.00003 0.00013 1.88307 A100 1.84347 0.00001 0.00004 -0.00001 0.00002 1.84349 A101 1.92748 0.00000 -0.00005 0.00006 0.00001 1.92750 A102 1.98737 0.00002 -0.00001 -0.00001 -0.00002 1.98736 A103 1.88848 -0.00001 -0.00004 -0.00001 -0.00006 1.88843 A104 1.86368 -0.00000 -0.00002 0.00013 0.00011 1.86379 A105 1.90628 0.00000 0.00002 -0.00005 -0.00003 1.90625 A106 1.88915 -0.00001 0.00011 -0.00013 -0.00002 1.88913 A107 1.92425 0.00000 0.00004 -0.00002 0.00002 1.92427 A108 1.96255 -0.00000 -0.00002 0.00010 0.00008 1.96262 A109 1.88416 0.00000 0.00000 0.00009 0.00009 1.88425 A110 1.95272 -0.00000 0.00009 -0.00014 -0.00005 1.95267 A111 1.90218 -0.00000 -0.00000 -0.00002 -0.00003 1.90215 A112 1.83379 0.00000 -0.00012 0.00000 -0.00012 1.83367 A113 1.91153 -0.00002 -0.00033 -0.00016 -0.00049 1.91104 A114 1.87353 -0.00001 -0.00019 0.00002 -0.00017 1.87336 A115 1.92498 0.00001 -0.00001 -0.00005 -0.00006 1.92491 A116 1.93606 0.00003 -0.00031 0.00007 -0.00024 1.93582 A117 1.90898 0.00001 0.00075 0.00003 0.00079 1.90976 A118 1.90863 -0.00001 0.00007 0.00008 0.00015 1.90878 A119 1.90624 -0.00002 -0.00071 0.00004 -0.00067 1.90557 A120 1.92892 -0.00001 0.00056 -0.00009 0.00047 1.92939 A121 1.89307 0.00001 -0.00029 -0.00001 -0.00030 1.89276 A122 1.97689 0.00001 -0.00108 -0.00012 -0.00119 1.97570 A123 1.91166 0.00001 0.00008 -0.00009 -0.00001 1.91165 A124 1.84467 0.00000 0.00152 0.00027 0.00179 1.84646 A125 1.84254 0.00002 0.00013 0.00007 0.00019 1.84273 A126 1.90129 0.00000 0.00007 -0.00002 0.00004 1.90133 A127 1.95298 0.00007 0.00040 0.00009 0.00050 1.95348 A128 2.01801 0.00000 -0.00000 -0.00008 -0.00008 2.01793 A129 1.90677 0.00005 0.00008 0.00003 0.00011 1.90688 A130 1.87310 -0.00002 -0.00002 -0.00008 -0.00010 1.87300 A131 1.89981 -0.00001 0.00001 0.00002 0.00004 1.89985 A132 1.94557 -0.00001 0.00000 0.00006 0.00006 1.94563 A133 1.95700 -0.00002 0.00008 -0.00009 -0.00001 1.95699 A134 1.87917 0.00001 -0.00015 0.00006 -0.00010 1.87907 A135 1.92229 -0.00000 0.00001 0.00007 0.00008 1.92238 A136 1.97722 0.00000 -0.00000 -0.00000 -0.00001 1.97722 A137 1.89602 0.00000 0.00010 -0.00006 0.00004 1.89606 A138 1.94317 -0.00000 -0.00000 -0.00008 -0.00008 1.94308 A139 1.87074 0.00000 -0.00008 0.00005 -0.00003 1.87071 A140 1.84935 -0.00000 -0.00002 0.00002 -0.00000 1.84935 A141 1.88637 -0.00001 -0.00005 0.00000 -0.00004 1.88633 A142 1.87580 0.00000 0.00056 0.00005 0.00061 1.87641 A143 1.99054 -0.00001 0.00114 0.00016 0.00130 1.99183 A144 1.87250 0.00000 -0.00005 0.00010 0.00005 1.87255 A145 1.97960 0.00001 -0.00112 -0.00034 -0.00146 1.97814 A146 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1.18982 -0.00001 0.00074 -0.00027 0.00047 1.19029 D232 -1.01949 0.00001 0.00220 0.00024 0.00245 -1.01704 D233 1.19730 0.00001 0.00332 0.00024 0.00356 1.20086 D234 -3.03905 0.00000 0.00203 -0.00006 0.00197 -3.03708 D235 1.78323 0.00002 0.02271 0.00441 0.02711 1.81034 D236 -0.36221 0.00004 0.02400 0.00450 0.02850 -0.33372 D237 -2.45521 0.00002 0.02351 0.00450 0.02801 -2.42720 D238 -1.00594 0.00001 -0.00001 0.00001 0.00000 -1.00594 D239 1.08130 -0.00001 0.00003 -0.00019 -0.00016 1.08114 D240 -3.09689 0.00000 0.00003 -0.00010 -0.00007 -3.09696 D241 3.03492 0.00000 -0.00009 0.00053 0.00045 3.03537 D242 0.96775 -0.00000 -0.00011 0.00058 0.00047 0.96822 D243 -1.14059 0.00001 0.00003 0.00053 0.00056 -1.14003 D244 0.94314 -0.00000 -0.00016 -0.00004 -0.00019 0.94295 D245 -1.21784 0.00001 -0.00025 0.00021 -0.00004 -1.21787 D246 2.98198 0.00000 -0.00022 0.00011 -0.00011 2.98187 D247 -3.13161 -0.00000 -0.00016 -0.00005 -0.00020 -3.13181 D248 0.99060 0.00001 -0.00025 0.00020 -0.00005 0.99055 D249 -1.09277 0.00000 -0.00022 0.00010 -0.00011 -1.09289 D250 -1.11655 -0.00001 -0.00023 -0.00003 -0.00027 -1.11682 D251 3.00565 0.00000 -0.00032 0.00021 -0.00011 3.00554 D252 0.92228 -0.00000 -0.00029 0.00012 -0.00018 0.92210 D253 1.26274 -0.00000 0.00032 -0.00053 -0.00021 1.26252 D254 -0.91520 -0.00000 0.00031 -0.00056 -0.00025 -0.91546 D255 -2.94341 0.00000 0.00042 -0.00059 -0.00017 -2.94358 D256 1.57161 0.00001 -0.00487 -0.00101 -0.00588 1.56573 D257 -0.58358 0.00000 -0.00564 -0.00093 -0.00657 -0.59015 D258 -2.65753 0.00000 -0.00459 -0.00096 -0.00555 -2.66307 D259 -2.97629 -0.00003 -0.00423 -0.00201 -0.00624 -2.98252 D260 -0.88138 -0.00003 -0.00432 -0.00192 -0.00624 -0.88762 D261 1.23011 -0.00002 -0.00417 -0.00200 -0.00617 1.22394 D262 1.12447 0.00001 -0.00065 0.00060 -0.00005 1.12442 D263 -3.00779 0.00000 -0.00054 0.00042 -0.00011 -3.00790 D264 -0.92722 0.00000 -0.00060 0.00050 -0.00009 -0.92732 Item Value Threshold Converged? Maximum Force 0.000405 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.034354 0.010000 NO RMS Displacement 0.007189 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085752 0.716528 1.575628 2 6 0 -0.692361 -0.623636 1.485174 3 8 0 0.842943 0.758582 0.355415 4 6 0 -0.824170 1.946877 1.717162 5 8 0 -1.944140 -0.651214 2.195930 6 6 0 0.047645 -1.798845 2.129921 7 6 0 1.841931 1.721828 0.226913 8 6 0 -2.076779 1.703403 2.558855 9 8 0 -0.065974 3.004816 2.314065 10 6 0 -2.800469 0.454155 2.074598 11 8 0 1.366165 -1.944875 1.622475 12 8 0 2.853706 1.091731 -0.561220 13 6 0 1.350770 3.034859 -0.447018 14 8 0 -2.899460 2.867171 2.531908 15 8 0 -3.205566 0.735144 0.740684 16 6 0 1.719691 -3.209595 1.141463 17 6 0 4.064664 1.847482 -0.729013 18 6 0 2.486277 3.678422 -1.244145 19 8 0 0.229688 2.771099 -1.284898 20 6 0 -4.025586 -0.242801 0.081481 21 8 0 1.409259 -3.386917 -0.231427 22 6 0 3.228780 -3.396361 1.366282 23 6 0 3.834015 3.365489 -0.604421 24 6 0 5.169519 1.298375 0.170997 25 8 0 2.242428 5.074264 -1.321781 26 6 0 -3.739341 -0.097597 -1.426820 27 6 0 -5.513965 -0.000957 0.384750 28 6 0 2.088484 -2.495563 -1.138183 29 6 0 3.966827 -2.395911 0.481583 30 8 0 3.534584 -3.227057 2.734663 31 8 0 4.819106 4.098409 -1.337766 32 8 0 5.649165 0.087558 -0.402808 33 8 0 -4.626981 -0.936245 -2.190133 34 6 0 -2.320500 -0.482068 -1.824543 35 6 0 -6.391357 -0.893545 -0.509218 36 8 0 -5.821654 -0.166776 1.765539 37 6 0 3.619555 -2.668176 -0.982582 38 6 0 1.643461 -2.854131 -2.542034 39 8 0 5.387626 -2.435526 0.746858 40 6 0 -5.995388 -0.719412 -1.980175 41 8 0 -2.025409 -1.769914 -1.315038 42 8 0 -7.776658 -0.683188 -0.321208 43 8 0 4.382309 -1.900742 -1.890683 44 8 0 0.305111 -2.387902 -2.750943 45 8 0 -6.415256 0.590320 -2.340567 46 1 0 0.773888 0.704643 2.434426 47 1 0 -0.874098 -0.838761 0.430646 48 1 0 -1.141967 2.230066 0.706573 49 1 0 -0.544198 -2.704658 1.956499 50 1 0 0.107149 -1.628779 3.213240 51 1 0 2.248483 1.980127 1.218981 52 1 0 -1.793644 1.551403 3.605274 53 1 0 -0.714184 3.710821 2.485209 54 1 0 -3.671538 0.216668 2.688175 55 1 0 1.068837 3.722124 0.359155 56 1 0 -3.366869 2.831961 1.678573 57 1 0 1.157211 -3.995404 1.658375 58 1 0 4.379775 1.676131 -1.765318 59 1 0 2.486473 3.229285 -2.250331 60 1 0 -0.012152 3.626967 -1.675380 61 1 0 -3.725902 -1.246540 0.402478 62 1 0 3.481320 -4.418326 1.035889 63 1 0 3.828339 3.697224 0.445173 64 1 0 4.780439 1.143900 1.186248 65 1 0 5.996835 2.024098 0.232191 66 1 0 3.044501 5.458831 -1.715315 67 1 0 -3.902805 0.952495 -1.707748 68 1 0 -5.736772 1.050284 0.167464 69 1 0 1.815199 -1.454958 -0.924650 70 1 0 3.641257 -1.387651 0.753207 71 1 0 4.503789 -3.167856 2.780217 72 1 0 5.601807 4.217515 -0.780225 73 1 0 5.767955 -0.613293 0.269344 74 1 0 -2.271843 -0.462788 -2.924445 75 1 0 -1.626348 0.281742 -1.446573 76 1 0 -6.206838 -1.943766 -0.245624 77 1 0 -5.959213 -1.113437 1.932027 78 1 0 3.855141 -3.721167 -1.208205 79 1 0 1.698119 -3.945267 -2.665581 80 1 0 2.329273 -2.376363 -3.251739 81 1 0 5.811578 -2.920112 0.018420 82 1 0 -6.502617 -1.468316 -2.599942 83 1 0 -1.150299 -2.040106 -1.661391 84 1 0 -7.973327 0.179984 -0.723733 85 1 0 4.570787 -1.023188 -1.495226 86 1 0 -0.016052 -2.747051 -3.591149 87 1 0 -6.290156 0.688712 -3.297676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0999155 0.0472735 0.0408306 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6941.5000800940 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2519.33897996 A.U. after 9 cycles Convg = 0.5379D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001217016 RMS 0.000122982 Step number 137 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 5.90D-02 DXMaxT set to 4.31D-01 Eigenvalues --- 0.00078 0.00176 0.00203 0.00266 0.00294 Eigenvalues --- 0.00340 0.00356 0.00379 0.00435 0.00477 Eigenvalues --- 0.00516 0.00593 0.00630 0.00665 0.00696 Eigenvalues --- 0.00731 0.00820 0.00861 0.00956 0.00986 Eigenvalues --- 0.01045 0.01083 0.01143 0.01184 0.01238 Eigenvalues --- 0.01283 0.01378 0.01422 0.01469 0.01635 Eigenvalues --- 0.02172 0.02444 0.02549 0.02633 0.02908 Eigenvalues --- 0.02983 0.03028 0.03084 0.03256 0.03346 Eigenvalues --- 0.03470 0.03847 0.04221 0.04375 0.04386 Eigenvalues --- 0.04502 0.04553 0.04585 0.04620 0.04644 Eigenvalues --- 0.04674 0.04724 0.04847 0.04914 0.04929 Eigenvalues --- 0.04948 0.05005 0.05050 0.05128 0.05223 Eigenvalues --- 0.05271 0.05322 0.05358 0.05433 0.05568 Eigenvalues --- 0.05638 0.05737 0.05774 0.05859 0.05921 Eigenvalues --- 0.05955 0.06017 0.06063 0.06160 0.06226 Eigenvalues --- 0.06324 0.06348 0.06438 0.06506 0.06638 Eigenvalues --- 0.06739 0.06788 0.06819 0.06924 0.06959 Eigenvalues --- 0.07081 0.07093 0.07191 0.07213 0.07353 Eigenvalues --- 0.07434 0.07588 0.07683 0.07884 0.08091 Eigenvalues --- 0.08371 0.08573 0.08872 0.09063 0.09239 Eigenvalues --- 0.09739 0.10148 0.10470 0.10819 0.10843 Eigenvalues --- 0.11110 0.11234 0.11284 0.11456 0.11614 Eigenvalues --- 0.11897 0.12641 0.12835 0.13618 0.13783 Eigenvalues --- 0.13845 0.13885 0.14334 0.14908 0.15336 Eigenvalues --- 0.15847 0.15927 0.16013 0.16037 0.16074 Eigenvalues --- 0.16108 0.16136 0.16217 0.16251 0.16444 Eigenvalues --- 0.16461 0.16727 0.16913 0.17168 0.17294 Eigenvalues --- 0.17445 0.17688 0.18051 0.18428 0.18803 Eigenvalues --- 0.18916 0.19094 0.19405 0.19737 0.19916 Eigenvalues --- 0.20024 0.20114 0.20585 0.20695 0.21305 Eigenvalues --- 0.21558 0.22049 0.22248 0.22365 0.23099 Eigenvalues --- 0.23771 0.24553 0.24853 0.25656 0.26067 Eigenvalues --- 0.26093 0.26429 0.26649 0.26908 0.26998 Eigenvalues --- 0.27190 0.27480 0.27525 0.27736 0.27907 Eigenvalues --- 0.28134 0.28266 0.28465 0.28978 0.29311 Eigenvalues --- 0.29587 0.30654 0.31654 0.33724 0.34030 Eigenvalues --- 0.34108 0.34196 0.34205 0.34236 0.34267 Eigenvalues --- 0.34282 0.34318 0.34321 0.34371 0.34379 Eigenvalues --- 0.34417 0.34431 0.34439 0.34455 0.34474 Eigenvalues --- 0.34534 0.34555 0.34602 0.34610 0.34643 Eigenvalues --- 0.34650 0.34733 0.34773 0.34806 0.34862 Eigenvalues --- 0.34977 0.35420 0.35674 0.36967 0.37559 Eigenvalues --- 0.37931 0.38065 0.38418 0.38605 0.38830 Eigenvalues --- 0.38992 0.39098 0.39902 0.40095 0.40531 Eigenvalues --- 0.40999 0.41127 0.41253 0.41423 0.41648 Eigenvalues --- 0.41876 0.41981 0.42222 0.42374 0.42748 Eigenvalues --- 0.43392 0.44567 0.45775 0.45972 0.50168 Eigenvalues --- 0.50939 0.51063 0.51190 0.51248 0.51272 Eigenvalues --- 0.51338 0.51388 0.51425 0.51520 0.51542 Eigenvalues --- 0.51700 0.51810 0.52395 0.58076 0.62532 Eigenvalues --- 0.67847 0.82651 1.70112 4.53799 14.09537 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.32800 0.09412 -0.36014 -0.30012 0.14265 DIIS coeff's: 0.04074 0.19180 -0.03581 -0.01768 -0.10281 DIIS coeff's: -0.02458 0.05098 -0.05307 0.02999 0.04726 DIIS coeff's: -0.02562 -0.02003 0.00693 0.00730 0.00009 Cosine: 0.740 > 0.500 Length: 1.465 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00355797 RMS(Int)= 0.00001305 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93345 0.00032 0.00002 0.00007 0.00009 2.93354 R2 2.71492 0.00003 -0.00010 0.00002 -0.00008 2.71484 R3 2.90413 0.00004 -0.00007 -0.00003 -0.00011 2.90402 R4 2.07974 0.00000 0.00003 0.00000 0.00003 2.07977 R5 2.72074 0.00002 0.00002 0.00002 0.00004 2.72077 R6 2.89346 0.00012 0.00002 0.00007 0.00008 2.89354 R7 2.06260 0.00001 0.00004 0.00003 0.00007 2.06267 R8 2.63366 0.00017 -0.00007 0.00006 -0.00001 2.63365 R9 2.88872 -0.00005 -0.00005 0.00005 0.00000 2.88872 R10 2.70593 -0.00003 0.00003 -0.00006 -0.00003 2.70590 R11 2.07223 0.00001 -0.00001 0.00004 0.00003 2.07226 R12 2.65226 -0.00005 -0.00006 -0.00001 -0.00007 2.65220 R13 2.68402 -0.00003 -0.00004 -0.00007 -0.00011 2.68391 R14 2.07082 0.00001 0.00001 0.00002 0.00003 2.07085 R15 2.07530 0.00001 -0.00004 0.00003 -0.00001 2.07529 R16 2.70030 0.00006 0.00012 -0.00010 0.00002 2.70032 R17 2.93940 0.00003 -0.00007 0.00001 -0.00006 2.93935 R18 2.08402 -0.00000 -0.00002 0.00000 -0.00002 2.08400 R19 2.87763 -0.00018 -0.00000 -0.00003 -0.00003 2.87760 R20 2.69370 0.00000 -0.00005 0.00005 -0.00000 2.69370 R21 2.06859 -0.00000 -0.00000 0.00000 -0.00000 2.06859 R22 1.83985 0.00002 -0.00002 0.00005 0.00003 1.83988 R23 2.68739 0.00003 0.00006 0.00001 0.00007 2.68746 R24 2.06287 -0.00000 -0.00000 -0.00000 -0.00001 2.06286 R25 2.64283 0.00017 0.00005 0.00005 0.00010 2.64293 R26 2.71604 0.00018 -0.00009 -0.00001 -0.00009 2.71595 R27 2.89008 -0.00008 0.00002 0.00005 0.00007 2.89015 R28 2.69141 -0.00000 -0.00002 -0.00003 -0.00004 2.69136 R29 2.07159 -0.00001 0.00001 -0.00002 -0.00001 2.07158 R30 1.83983 0.00001 0.00001 0.00000 0.00002 1.83985 R31 2.71448 -0.00000 0.00004 -0.00005 -0.00001 2.71446 R32 2.68091 -0.00003 -0.00002 -0.00001 -0.00003 2.68088 R33 2.90476 -0.00002 0.00016 0.00001 0.00017 2.90493 R34 2.07102 -0.00000 0.00001 -0.00001 0.00000 2.07102 R35 2.91108 -0.00004 0.00006 0.00007 0.00013 2.91121 R36 2.88593 -0.00005 -0.00000 0.00000 -0.00000 2.88593 R37 2.07232 0.00000 -0.00001 0.00001 -0.00000 2.07232 R38 2.88056 -0.00007 0.00007 -0.00001 0.00007 2.88063 R39 2.68172 -0.00001 -0.00000 -0.00003 -0.00003 2.68169 R40 2.08225 0.00000 -0.00003 0.00002 -0.00001 2.08224 R41 1.83554 -0.00000 -0.00001 0.00000 -0.00000 1.83553 R42 2.91410 -0.00001 -0.00005 -0.00000 -0.00005 2.91405 R43 2.90658 -0.00001 -0.00002 -0.00005 -0.00007 2.90651 R44 2.07039 0.00000 0.00001 0.00001 0.00002 2.07040 R45 2.72413 0.00001 0.00000 0.00009 0.00009 2.72423 R46 2.88349 -0.00013 -0.00018 -0.00002 -0.00021 2.88329 R47 2.66890 0.00001 0.00007 0.00002 0.00010 2.66899 R48 2.08500 0.00000 -0.00008 -0.00001 -0.00009 2.08491 R49 2.70262 0.00001 -0.00002 -0.00001 -0.00003 2.70259 R50 2.08018 0.00000 0.00001 0.00001 0.00002 2.08020 R51 2.68939 -0.00013 0.00015 -0.00008 0.00007 2.68946 R52 2.07524 0.00001 -0.00003 0.00000 -0.00003 2.07521 R53 2.08288 0.00000 -0.00005 0.00003 -0.00002 2.08286 R54 1.83808 -0.00000 0.00000 -0.00001 -0.00001 1.83807 R55 2.72139 -0.00000 0.00003 -0.00004 -0.00001 2.72138 R56 2.87779 -0.00000 -0.00004 -0.00002 -0.00005 2.87774 R57 2.07727 0.00000 -0.00001 0.00002 0.00002 2.07728 R58 2.90656 0.00001 0.00001 0.00000 0.00001 2.90658 R59 2.69161 0.00003 -0.00005 0.00007 0.00002 2.69164 R60 2.07179 -0.00000 0.00001 -0.00002 -0.00001 2.07178 R61 2.92644 -0.00000 -0.00017 -0.00013 -0.00030 2.92614 R62 2.86430 -0.00001 0.00005 -0.00005 0.00000 2.86430 R63 2.07280 -0.00001 -0.00003 -0.00002 -0.00006 2.07274 R64 2.88980 0.00005 -0.00025 0.00003 -0.00022 2.88958 R65 2.73234 -0.00001 -0.00002 -0.00010 -0.00012 2.73222 R66 2.06695 -0.00000 0.00008 0.00003 0.00011 2.06706 R67 1.83696 -0.00001 -0.00003 -0.00001 -0.00004 1.83693 R68 1.82987 -0.00000 0.00003 -0.00002 0.00001 1.82989 R69 1.84874 0.00002 -0.00005 -0.00007 -0.00012 1.84862 R70 2.64807 0.00001 -0.00003 0.00003 0.00001 2.64807 R71 2.67596 0.00002 -0.00003 0.00002 -0.00001 2.67595 R72 2.08086 0.00000 0.00002 0.00002 0.00004 2.08090 R73 2.07708 -0.00001 -0.00001 -0.00001 -0.00002 2.07706 R74 2.89741 0.00001 -0.00001 0.00004 0.00003 2.89743 R75 2.67158 -0.00001 -0.00003 0.00002 -0.00001 2.67157 R76 2.07568 -0.00001 -0.00001 0.00001 -0.00000 2.07568 R77 1.83489 -0.00000 0.00001 0.00000 0.00001 1.83490 R78 2.66940 0.00001 0.00035 0.00012 0.00047 2.66987 R79 2.08316 -0.00001 -0.00012 -0.00004 -0.00016 2.08300 R80 2.70712 0.00000 -0.00017 0.00002 -0.00015 2.70698 R81 2.07769 -0.00000 0.00004 -0.00001 0.00003 2.07772 R82 2.07206 0.00000 0.00003 0.00001 0.00004 2.07210 R83 1.83720 0.00002 0.00006 0.00001 0.00007 1.83727 R84 2.68685 0.00000 0.00004 -0.00001 0.00003 2.68687 R85 2.07203 -0.00000 0.00001 -0.00001 -0.00001 2.07202 R86 1.85037 0.00000 -0.00004 0.00002 -0.00001 1.85035 R87 1.83777 0.00000 -0.00002 0.00001 -0.00001 1.83777 R88 1.85349 -0.00001 0.00005 -0.00004 0.00001 1.85350 R89 1.83028 0.00000 0.00002 -0.00000 0.00002 1.83031 R90 1.83351 -0.00000 -0.00000 -0.00000 -0.00000 1.83351 A1 1.81313 0.00044 0.00011 0.00008 0.00020 1.81333 A2 1.98204 -0.00013 0.00017 -0.00003 0.00014 1.98219 A3 1.92791 0.00008 -0.00021 -0.00000 -0.00022 1.92769 A4 1.94641 -0.00036 0.00012 -0.00008 0.00004 1.94645 A5 1.91085 0.00003 -0.00008 0.00002 -0.00006 1.91079 A6 1.88283 -0.00005 -0.00012 0.00002 -0.00010 1.88273 A7 2.00820 -0.00006 -0.00004 -0.00004 -0.00008 2.00812 A8 1.97778 0.00068 -0.00055 0.00011 -0.00044 1.97734 A9 1.88590 -0.00011 0.00026 -0.00008 0.00018 1.88608 A10 1.76973 -0.00048 0.00003 -0.00008 -0.00005 1.76968 A11 1.90542 0.00004 0.00005 0.00000 0.00005 1.90547 A12 1.91349 -0.00010 0.00025 0.00009 0.00034 1.91383 A13 2.06727 -0.00068 -0.00006 -0.00007 -0.00013 2.06714 A14 1.99146 0.00010 -0.00021 0.00007 -0.00013 1.99133 A15 1.89271 -0.00003 -0.00000 0.00003 0.00003 1.89274 A16 1.86865 -0.00002 0.00014 -0.00008 0.00006 1.86871 A17 1.89867 -0.00010 -0.00001 -0.00004 -0.00004 1.89863 A18 1.88714 0.00003 0.00012 -0.00006 0.00006 1.88721 A19 1.92497 0.00002 -0.00005 0.00007 0.00002 1.92499 A20 2.06316 0.00009 0.00018 0.00010 0.00028 2.06344 A21 1.95749 0.00112 0.00031 0.00000 0.00031 1.95780 A22 1.88260 -0.00026 0.00024 -0.00012 0.00012 1.88273 A23 1.89939 -0.00030 -0.00009 0.00001 -0.00007 1.89932 A24 1.93890 -0.00046 0.00002 -0.00001 0.00001 1.93891 A25 1.89447 -0.00021 -0.00038 0.00014 -0.00024 1.89424 A26 1.88955 0.00009 -0.00012 -0.00003 -0.00015 1.88940 A27 1.82722 0.00042 0.00011 0.00004 0.00014 1.82737 A28 1.97909 -0.00045 0.00011 0.00003 0.00014 1.97923 A29 1.92110 0.00007 0.00000 -0.00004 -0.00004 1.92106 A30 1.93568 -0.00005 -0.00019 0.00001 -0.00019 1.93549 A31 1.91603 -0.00003 -0.00004 0.00001 -0.00003 1.91600 A32 1.88436 0.00005 0.00001 -0.00004 -0.00003 1.88433 A33 1.92302 0.00001 -0.00001 -0.00001 -0.00002 1.92301 A34 1.90973 0.00001 0.00000 -0.00007 -0.00006 1.90966 A35 1.91402 -0.00002 0.00003 -0.00002 0.00001 1.91403 A36 1.97086 -0.00001 -0.00007 0.00004 -0.00003 1.97084 A37 1.88915 0.00001 -0.00000 0.00008 0.00007 1.88923 A38 1.85534 0.00000 0.00005 -0.00002 0.00002 1.85536 A39 1.83020 -0.00004 0.00001 -0.00013 -0.00011 1.83008 A40 1.90567 0.00005 0.00017 -0.00001 0.00016 1.90583 A41 1.99380 -0.00001 0.00005 -0.00006 -0.00000 1.99379 A42 1.84100 0.00000 0.00000 0.00001 0.00002 1.84102 A43 1.84582 -0.00005 -0.00014 -0.00001 -0.00016 1.84566 A44 1.95946 0.00001 -0.00002 0.00008 0.00006 1.95953 A45 1.92080 0.00001 -0.00006 -0.00001 -0.00007 1.92073 A46 2.03815 -0.00122 0.00041 0.00005 0.00046 2.03861 A47 2.01429 -0.00007 -0.00026 0.00003 -0.00022 2.01407 A48 1.92474 0.00009 -0.00013 -0.00001 -0.00014 1.92459 A49 1.92529 -0.00005 0.00003 0.00003 0.00005 1.92535 A50 1.86691 -0.00000 0.00001 0.00005 0.00006 1.86697 A51 1.93449 0.00001 0.00000 0.00000 0.00000 1.93450 A52 1.88645 -0.00006 0.00007 -0.00004 0.00003 1.88647 A53 1.92442 0.00002 0.00002 -0.00002 -0.00000 1.92442 A54 1.83809 -0.00001 -0.00004 -0.00004 -0.00008 1.83801 A55 2.04716 0.00002 -0.00001 0.00001 0.00000 2.04716 A56 1.97204 0.00001 0.00029 0.00001 0.00030 1.97234 A57 1.88362 0.00032 -0.00020 0.00002 -0.00018 1.88344 A58 1.93527 -0.00020 -0.00017 -0.00004 -0.00020 1.93506 A59 1.91897 -0.00008 0.00020 0.00004 0.00024 1.91921 A60 1.82814 0.00003 -0.00007 -0.00005 -0.00013 1.82801 A61 1.92599 -0.00010 -0.00004 0.00001 -0.00003 1.92596 A62 1.96336 0.00002 -0.00007 -0.00000 -0.00007 1.96330 A63 1.93017 0.00014 0.00009 -0.00008 0.00000 1.93017 A64 1.84446 -0.00003 -0.00010 0.00001 -0.00009 1.84437 A65 1.99871 -0.00014 -0.00012 0.00014 0.00002 1.99873 A66 1.84775 -0.00000 0.00007 -0.00004 0.00003 1.84779 A67 1.86800 0.00002 0.00013 -0.00003 0.00011 1.86811 A68 1.92978 -0.00004 -0.00001 0.00005 0.00004 1.92982 A69 1.89108 0.00001 -0.00004 -0.00004 -0.00008 1.89100 A70 1.88027 0.00001 0.00000 -0.00003 -0.00003 1.88024 A71 1.95715 -0.00001 -0.00003 -0.00000 -0.00003 1.95712 A72 1.87485 0.00004 0.00004 0.00004 0.00007 1.87492 A73 1.92944 -0.00001 0.00004 -0.00001 0.00004 1.92947 A74 1.84347 -0.00000 0.00002 -0.00005 -0.00002 1.84345 A75 1.85333 -0.00001 -0.00001 -0.00014 -0.00016 1.85318 A76 1.93359 0.00002 0.00007 0.00005 0.00012 1.93370 A77 1.91041 -0.00000 -0.00002 0.00001 -0.00001 1.91039 A78 1.93657 -0.00000 0.00001 0.00003 0.00003 1.93660 A79 1.89870 0.00001 0.00005 0.00001 0.00006 1.89876 A80 1.92941 -0.00001 -0.00008 0.00004 -0.00004 1.92937 A81 2.01344 0.00005 0.00037 0.00003 0.00040 2.01384 A82 1.88641 0.00008 -0.00032 0.00005 -0.00027 1.88614 A83 1.91741 -0.00004 -0.00029 0.00006 -0.00023 1.91719 A84 1.86864 -0.00002 0.00020 -0.00003 0.00017 1.86881 A85 1.95890 0.00004 0.00024 0.00004 0.00028 1.95918 A86 1.89966 -0.00007 0.00008 -0.00005 0.00003 1.89969 A87 1.93008 0.00001 0.00008 -0.00008 0.00000 1.93009 A88 1.87626 0.00003 0.00002 0.00004 0.00005 1.87631 A89 1.93949 -0.00001 0.00015 0.00002 0.00018 1.93966 A90 1.95504 -0.00001 -0.00007 0.00001 -0.00006 1.95497 A91 1.86356 -0.00003 -0.00005 -0.00005 -0.00010 1.86346 A92 1.91106 0.00001 -0.00007 0.00002 -0.00005 1.91101 A93 1.91563 0.00000 0.00001 -0.00004 -0.00002 1.91560 A94 1.88823 -0.00004 0.00011 -0.00009 0.00002 1.88825 A95 1.91674 0.00004 0.00008 0.00009 0.00017 1.91692 A96 1.91666 -0.00002 -0.00005 -0.00000 -0.00005 1.91660 A97 1.95247 0.00005 -0.00003 -0.00002 -0.00005 1.95243 A98 1.90667 -0.00002 -0.00017 0.00008 -0.00009 1.90658 A99 1.88307 -0.00001 0.00005 -0.00005 -0.00000 1.88307 A100 1.84349 0.00000 0.00006 0.00001 0.00007 1.84356 A101 1.92750 0.00000 -0.00003 0.00007 0.00004 1.92753 A102 1.98736 0.00000 0.00008 -0.00009 -0.00001 1.98735 A103 1.88843 -0.00000 -0.00003 0.00001 -0.00002 1.88841 A104 1.86379 -0.00000 -0.00002 0.00004 0.00002 1.86381 A105 1.90625 0.00000 -0.00000 0.00001 0.00000 1.90625 A106 1.88913 0.00000 -0.00000 -0.00003 -0.00003 1.88909 A107 1.92427 0.00000 -0.00002 -0.00002 -0.00004 1.92423 A108 1.96262 0.00000 -0.00003 0.00007 0.00003 1.96266 A109 1.88425 0.00000 0.00003 0.00003 0.00006 1.88431 A110 1.95267 -0.00001 0.00007 -0.00009 -0.00002 1.95265 A111 1.90215 -0.00000 -0.00003 0.00003 -0.00000 1.90215 A112 1.83367 0.00000 -0.00002 -0.00002 -0.00003 1.83364 A113 1.91104 -0.00007 -0.00034 -0.00011 -0.00045 1.91060 A114 1.87336 0.00001 -0.00003 -0.00002 -0.00005 1.87332 A115 1.92491 0.00003 -0.00002 -0.00002 -0.00004 1.92487 A116 1.93582 -0.00001 -0.00008 0.00009 -0.00000 1.93582 A117 1.90976 0.00005 0.00047 0.00003 0.00050 1.91026 A118 1.90878 -0.00002 -0.00001 0.00003 0.00002 1.90880 A119 1.90557 -0.00003 -0.00039 -0.00000 -0.00039 1.90518 A120 1.92939 -0.00007 0.00032 -0.00010 0.00022 1.92960 A121 1.89276 0.00003 -0.00015 0.00001 -0.00014 1.89262 A122 1.97570 0.00004 -0.00066 -0.00010 -0.00076 1.97494 A123 1.91165 0.00001 -0.00001 -0.00008 -0.00009 1.91156 A124 1.84646 0.00003 0.00095 0.00027 0.00123 1.84769 A125 1.84273 0.00001 0.00007 0.00003 0.00010 1.84282 A126 1.90133 -0.00000 0.00010 -0.00008 0.00002 1.90135 A127 1.95348 0.00007 0.00022 0.00001 0.00023 1.95371 A128 2.01793 0.00000 0.00005 -0.00007 -0.00002 2.01790 A129 1.90688 0.00003 0.00007 -0.00001 0.00007 1.90695 A130 1.87300 -0.00001 -0.00008 -0.00004 -0.00012 1.87288 A131 1.89985 0.00000 0.00003 0.00005 0.00008 1.89993 A132 1.94563 -0.00001 0.00001 -0.00001 -0.00000 1.94562 A133 1.95699 -0.00001 0.00003 -0.00006 -0.00003 1.95696 A134 1.87907 0.00000 -0.00006 0.00006 -0.00000 1.87907 A135 1.92238 -0.00000 -0.00004 0.00004 0.00001 1.92238 A136 1.97722 0.00001 0.00003 -0.00004 -0.00001 1.97721 A137 1.89606 -0.00000 0.00010 -0.00010 -0.00001 1.89605 A138 1.94308 -0.00001 -0.00002 -0.00002 -0.00004 1.94305 A139 1.87071 0.00001 -0.00003 0.00006 0.00003 1.87074 A140 1.84935 -0.00001 -0.00005 0.00007 0.00002 1.84937 A141 1.88633 -0.00001 -0.00001 -0.00003 -0.00004 1.88629 A142 1.87641 0.00001 0.00026 0.00003 0.00029 1.87670 A143 1.99183 0.00003 0.00088 0.00001 0.00089 1.99273 A144 1.87255 -0.00003 -0.00001 0.00010 0.00009 1.87265 A145 1.97814 0.00001 -0.00078 -0.00020 -0.00099 1.97715 A146 1.89389 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1.19050 D232 -1.01704 -0.00002 0.00145 0.00012 0.00157 -1.01547 D233 1.20086 0.00002 0.00224 0.00001 0.00225 1.20312 D234 -3.03708 0.00001 0.00129 -0.00008 0.00121 -3.03586 D235 1.81034 -0.00001 0.01436 0.00242 0.01677 1.82711 D236 -0.33372 0.00005 0.01511 0.00256 0.01767 -0.31604 D237 -2.42720 0.00000 0.01488 0.00254 0.01742 -2.40978 D238 -1.00594 0.00000 0.00017 -0.00007 0.00009 -1.00585 D239 1.08114 0.00000 0.00015 0.00001 0.00017 1.08131 D240 -3.09696 0.00000 0.00015 -0.00003 0.00012 -3.09684 D241 3.03537 -0.00001 0.00026 0.00019 0.00045 3.03582 D242 0.96822 -0.00000 0.00030 0.00025 0.00055 0.96877 D243 -1.14003 0.00001 0.00036 0.00022 0.00058 -1.13945 D244 0.94295 0.00000 -0.00012 0.00009 -0.00003 0.94292 D245 -1.21787 -0.00000 -0.00017 0.00007 -0.00009 -1.21797 D246 2.98187 -0.00000 -0.00010 0.00003 -0.00006 2.98181 D247 -3.13181 0.00000 -0.00012 0.00006 -0.00006 -3.13187 D248 0.99055 0.00000 -0.00017 0.00004 -0.00013 0.99042 D249 -1.09289 0.00000 -0.00010 -0.00000 -0.00010 -1.09299 D250 -1.11682 -0.00000 -0.00020 0.00016 -0.00004 -1.11686 D251 3.00554 -0.00000 -0.00025 0.00014 -0.00011 3.00544 D252 0.92210 -0.00000 -0.00018 0.00010 -0.00008 0.92203 D253 1.26252 -0.00000 -0.00005 0.00043 0.00039 1.26291 D254 -0.91546 0.00000 -0.00001 0.00042 0.00041 -0.91504 D255 -2.94358 -0.00000 0.00006 0.00033 0.00039 -2.94319 D256 1.56573 0.00005 -0.00377 -0.00077 -0.00454 1.56119 D257 -0.59015 0.00001 -0.00420 -0.00065 -0.00485 -0.59500 D258 -2.66307 0.00001 -0.00356 -0.00067 -0.00423 -2.66730 D259 -2.98252 -0.00002 -0.00393 -0.00139 -0.00532 -2.98784 D260 -0.88762 -0.00001 -0.00395 -0.00130 -0.00525 -0.89287 D261 1.22394 -0.00002 -0.00386 -0.00139 -0.00525 1.21869 D262 1.12442 0.00001 -0.00011 0.00041 0.00031 1.12473 D263 -3.00790 0.00000 -0.00003 0.00041 0.00038 -3.00752 D264 -0.92732 0.00001 -0.00010 0.00046 0.00036 -0.92696 Item Value Threshold Converged? Maximum Force 0.001217 0.002500 YES RMS Force 0.000123 0.001667 YES Maximum Displacement 0.018893 0.010000 NO RMS Displacement 0.003557 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085746 0.716043 1.575245 2 6 0 -0.692238 -0.624248 1.484743 3 8 0 0.843296 0.758305 0.355310 4 6 0 -0.824107 1.946369 1.716814 5 8 0 -1.944153 -0.651792 2.195301 6 6 0 0.048016 -1.798834 2.130444 7 6 0 1.842436 1.721483 0.227543 8 6 0 -2.076450 1.702833 2.558885 9 8 0 -0.065851 3.004362 2.313508 10 6 0 -2.800346 0.453713 2.074662 11 8 0 1.365996 -1.946378 1.622196 12 8 0 2.854841 1.091509 -0.559902 13 6 0 1.352067 3.034604 -0.446719 14 8 0 -2.899073 2.866649 2.532244 15 8 0 -3.205910 0.735207 0.740958 16 6 0 1.716980 -3.210228 1.136895 17 6 0 4.066299 1.846901 -0.725271 18 6 0 2.488397 3.677667 -1.243144 19 8 0 0.231475 2.771202 -1.285327 20 6 0 -4.025880 -0.242636 0.081557 21 8 0 1.406747 -3.382534 -0.236665 22 6 0 3.225599 -3.400975 1.362132 23 6 0 3.835562 3.365070 -0.601966 24 6 0 5.168947 1.298056 0.177600 25 8 0 2.244636 5.073457 -1.321692 26 6 0 -3.740436 -0.096077 -1.426738 27 6 0 -5.514194 -0.001819 0.385773 28 6 0 2.088746 -2.490633 -1.140875 29 6 0 3.965995 -2.399521 0.480727 30 8 0 3.530600 -3.236302 2.731310 31 8 0 4.821228 4.097652 -1.334840 32 8 0 5.649098 0.086332 -0.393961 33 8 0 -4.627957 -0.934579 -2.190335 34 6 0 -2.321578 -0.479394 -1.825406 35 6 0 -6.391537 -0.894196 -0.508467 36 8 0 -5.821140 -0.168907 1.766587 37 6 0 3.619031 -2.667708 -0.984144 38 6 0 1.644129 -2.845160 -2.545881 39 8 0 5.386670 -2.443123 0.745691 40 6 0 -5.996383 -0.718703 -1.979497 41 8 0 -2.025615 -1.767702 -1.317593 42 8 0 -7.776853 -0.684694 -0.319658 43 8 0 4.385970 -1.900389 -1.889198 44 8 0 0.306650 -2.376524 -2.754454 45 8 0 -6.417251 0.591038 -2.338743 46 1 0 0.773678 0.704063 2.434229 47 1 0 -0.873709 -0.839729 0.430205 48 1 0 -1.142158 2.229492 0.706271 49 1 0 -0.544377 -2.704723 1.959211 50 1 0 0.108736 -1.627118 3.213430 51 1 0 2.248262 1.979704 1.219918 52 1 0 -1.792996 1.550743 3.605204 53 1 0 -0.714138 3.710322 2.484638 54 1 0 -3.671259 0.216131 2.688417 55 1 0 1.069837 3.722026 0.359212 56 1 0 -3.366890 2.831314 1.679129 57 1 0 1.152489 -3.996458 1.650968 58 1 0 4.383664 1.674936 -1.760786 59 1 0 2.489455 3.227989 -2.249082 60 1 0 -0.010100 3.627233 -1.675611 61 1 0 -3.725536 -1.246470 0.401670 62 1 0 3.476273 -4.422454 1.028981 63 1 0 3.828884 3.697480 0.447419 64 1 0 4.777851 1.144848 1.192251 65 1 0 5.996589 2.023322 0.239635 66 1 0 3.047125 5.457904 -1.714487 67 1 0 -3.904597 0.954165 -1.706731 68 1 0 -5.737726 1.049465 0.169456 69 1 0 1.817514 -1.449952 -0.925259 70 1 0 3.641538 -1.391454 0.754625 71 1 0 4.500070 -3.183278 2.778389 72 1 0 5.604076 4.215707 -0.777270 73 1 0 5.765441 -0.614210 0.278848 74 1 0 -2.273446 -0.458765 -2.925326 75 1 0 -1.627598 0.284267 -1.446850 76 1 0 -6.206334 -1.944517 -0.245755 77 1 0 -5.957151 -1.115889 1.932548 78 1 0 3.852118 -3.720664 -1.212104 79 1 0 1.697374 -3.936075 -2.672120 80 1 0 2.331166 -2.366635 -3.253924 81 1 0 5.810593 -2.913050 0.007644 82 1 0 -6.503463 -1.467451 -2.599568 83 1 0 -1.150295 -2.036609 -1.664393 84 1 0 -7.974172 0.178517 -0.721770 85 1 0 4.572944 -1.022979 -1.492688 86 1 0 -0.012761 -2.729235 -3.598061 87 1 0 -6.293008 0.690134 -3.295890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0999397 0.0472693 0.0408293 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6941.6310288786 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2519.33898124 A.U. after 8 cycles Convg = 0.3681D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000982280 RMS 0.000103037 Step number 138 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.22D+00 RLast= 3.65D-02 DXMaxT set to 4.31D-01 Eigenvalues --- 0.00057 0.00176 0.00210 0.00265 0.00298 Eigenvalues --- 0.00341 0.00352 0.00378 0.00437 0.00477 Eigenvalues --- 0.00520 0.00600 0.00625 0.00668 0.00700 Eigenvalues --- 0.00738 0.00823 0.00851 0.00952 0.00987 Eigenvalues --- 0.01045 0.01057 0.01123 0.01184 0.01241 Eigenvalues --- 0.01278 0.01381 0.01425 0.01470 0.01637 Eigenvalues --- 0.02167 0.02437 0.02546 0.02636 0.02910 Eigenvalues --- 0.02997 0.03027 0.03090 0.03255 0.03347 Eigenvalues --- 0.03474 0.03854 0.04217 0.04380 0.04387 Eigenvalues --- 0.04503 0.04557 0.04584 0.04624 0.04643 Eigenvalues --- 0.04676 0.04722 0.04850 0.04922 0.04928 Eigenvalues --- 0.04959 0.05004 0.05054 0.05130 0.05210 Eigenvalues --- 0.05283 0.05322 0.05358 0.05432 0.05573 Eigenvalues --- 0.05634 0.05745 0.05777 0.05859 0.05920 Eigenvalues --- 0.05956 0.06017 0.06067 0.06164 0.06225 Eigenvalues --- 0.06322 0.06349 0.06462 0.06507 0.06645 Eigenvalues --- 0.06748 0.06786 0.06821 0.06922 0.06964 Eigenvalues --- 0.07085 0.07094 0.07186 0.07213 0.07369 Eigenvalues --- 0.07448 0.07586 0.07694 0.07878 0.08093 Eigenvalues --- 0.08374 0.08571 0.08867 0.09066 0.09235 Eigenvalues --- 0.09723 0.10150 0.10469 0.10831 0.10842 Eigenvalues --- 0.11110 0.11236 0.11285 0.11455 0.11587 Eigenvalues --- 0.11892 0.12650 0.12807 0.13612 0.13787 Eigenvalues --- 0.13836 0.13857 0.14335 0.14908 0.15343 Eigenvalues --- 0.15847 0.15925 0.16013 0.16038 0.16067 Eigenvalues --- 0.16095 0.16131 0.16210 0.16254 0.16456 Eigenvalues --- 0.16471 0.16731 0.16915 0.17169 0.17293 Eigenvalues --- 0.17450 0.17688 0.18088 0.18431 0.18783 Eigenvalues --- 0.18912 0.19085 0.19401 0.19691 0.19912 Eigenvalues --- 0.20032 0.20117 0.20580 0.20708 0.21300 Eigenvalues --- 0.21526 0.22081 0.22249 0.22344 0.23040 Eigenvalues --- 0.23769 0.24538 0.24870 0.25656 0.26044 Eigenvalues --- 0.26091 0.26397 0.26656 0.26910 0.26998 Eigenvalues --- 0.27165 0.27472 0.27508 0.27747 0.27900 Eigenvalues --- 0.28120 0.28260 0.28449 0.28986 0.29261 Eigenvalues --- 0.29550 0.30649 0.31650 0.33713 0.34020 Eigenvalues --- 0.34090 0.34197 0.34203 0.34234 0.34269 Eigenvalues --- 0.34283 0.34316 0.34319 0.34373 0.34378 Eigenvalues --- 0.34420 0.34431 0.34440 0.34455 0.34477 Eigenvalues --- 0.34540 0.34558 0.34599 0.34609 0.34628 Eigenvalues --- 0.34649 0.34719 0.34771 0.34807 0.34855 Eigenvalues --- 0.34978 0.35423 0.35680 0.36820 0.37532 Eigenvalues --- 0.37882 0.38061 0.38422 0.38612 0.38840 Eigenvalues --- 0.38989 0.39060 0.39915 0.40077 0.40522 Eigenvalues --- 0.41005 0.41135 0.41255 0.41431 0.41591 Eigenvalues --- 0.41868 0.41987 0.42211 0.42366 0.42711 Eigenvalues --- 0.43284 0.44563 0.45765 0.45852 0.50180 Eigenvalues --- 0.50951 0.51035 0.51186 0.51247 0.51269 Eigenvalues --- 0.51339 0.51387 0.51426 0.51514 0.51533 Eigenvalues --- 0.51695 0.51823 0.52328 0.57957 0.62685 Eigenvalues --- 0.68155 0.82539 1.70180 4.51731 12.26048 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.80824 -0.56401 -0.60333 0.21337 0.06580 DIIS coeff's: -0.00313 0.06541 -0.00695 -0.05380 0.03996 DIIS coeff's: 0.02822 0.02287 -0.02299 -0.00140 0.02639 DIIS coeff's: 0.00212 -0.01898 -0.00044 0.00395 -0.00122 DIIS coeff's: -0.00006 Cosine: 0.789 > 0.500 Length: 1.508 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00207763 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93354 0.00026 0.00007 -0.00003 0.00004 2.93358 R2 2.71484 0.00004 0.00002 0.00004 0.00006 2.71490 R3 2.90402 0.00004 -0.00003 0.00002 -0.00001 2.90401 R4 2.07977 -0.00000 -0.00001 -0.00002 -0.00003 2.07974 R5 2.72077 0.00002 -0.00001 0.00002 0.00002 2.72079 R6 2.89354 0.00011 0.00003 0.00002 0.00005 2.89359 R7 2.06267 0.00001 0.00002 -0.00002 0.00000 2.06268 R8 2.63365 0.00014 0.00006 -0.00001 0.00005 2.63371 R9 2.88872 -0.00004 -0.00003 -0.00001 -0.00004 2.88868 R10 2.70590 -0.00002 -0.00001 -0.00004 -0.00005 2.70585 R11 2.07226 0.00001 0.00003 -0.00001 0.00002 2.07228 R12 2.65220 -0.00003 -0.00013 0.00001 -0.00011 2.65208 R13 2.68391 -0.00002 0.00002 -0.00002 0.00000 2.68392 R14 2.07085 0.00000 0.00000 -0.00000 0.00000 2.07085 R15 2.07529 0.00001 0.00004 -0.00002 0.00002 2.07531 R16 2.70032 0.00005 -0.00001 -0.00003 -0.00003 2.70029 R17 2.93935 0.00002 0.00003 0.00001 0.00004 2.93938 R18 2.08400 -0.00000 -0.00003 -0.00000 -0.00003 2.08397 R19 2.87760 -0.00014 -0.00002 -0.00001 -0.00003 2.87757 R20 2.69370 0.00001 0.00002 -0.00001 0.00002 2.69371 R21 2.06859 0.00000 -0.00000 0.00001 0.00000 2.06859 R22 1.83988 0.00001 0.00002 -0.00000 0.00002 1.83990 R23 2.68746 0.00003 0.00014 0.00001 0.00015 2.68761 R24 2.06286 -0.00000 -0.00001 0.00000 -0.00001 2.06285 R25 2.64293 0.00014 0.00010 -0.00002 0.00008 2.64302 R26 2.71595 0.00015 -0.00004 -0.00000 -0.00004 2.71591 R27 2.89015 -0.00007 0.00002 -0.00002 -0.00000 2.89015 R28 2.69136 -0.00000 0.00000 -0.00003 -0.00002 2.69134 R29 2.07158 -0.00001 -0.00001 0.00002 0.00001 2.07159 R30 1.83985 0.00000 0.00002 -0.00001 0.00001 1.83986 R31 2.71446 -0.00000 0.00001 -0.00002 -0.00001 2.71446 R32 2.68088 -0.00001 -0.00000 0.00002 0.00002 2.68090 R33 2.90493 -0.00002 0.00005 -0.00006 -0.00001 2.90492 R34 2.07102 -0.00000 0.00001 -0.00000 0.00000 2.07102 R35 2.91121 -0.00005 0.00008 -0.00003 0.00005 2.91126 R36 2.88593 -0.00004 -0.00006 -0.00000 -0.00006 2.88587 R37 2.07232 0.00000 0.00000 -0.00000 0.00000 2.07232 R38 2.88063 -0.00006 -0.00005 0.00000 -0.00005 2.88058 R39 2.68169 -0.00000 -0.00002 -0.00001 -0.00003 2.68166 R40 2.08224 0.00000 -0.00001 0.00001 0.00000 2.08224 R41 1.83553 0.00000 -0.00001 0.00001 0.00000 1.83554 R42 2.91405 -0.00001 -0.00004 0.00007 0.00002 2.91407 R43 2.90651 -0.00000 -0.00006 -0.00000 -0.00006 2.90645 R44 2.07040 -0.00000 0.00002 -0.00000 0.00001 2.07042 R45 2.72423 0.00001 0.00009 0.00004 0.00014 2.72436 R46 2.88329 -0.00011 -0.00020 0.00004 -0.00017 2.88312 R47 2.66899 0.00000 0.00007 -0.00000 0.00006 2.66905 R48 2.08491 0.00000 -0.00004 0.00000 -0.00004 2.08488 R49 2.70259 0.00001 -0.00001 0.00002 0.00000 2.70259 R50 2.08020 0.00000 0.00002 -0.00000 0.00001 2.08022 R51 2.68946 -0.00011 -0.00000 -0.00004 -0.00004 2.68942 R52 2.07521 0.00001 -0.00001 0.00000 -0.00000 2.07521 R53 2.08286 0.00001 -0.00001 0.00004 0.00003 2.08289 R54 1.83807 0.00000 -0.00000 -0.00000 -0.00000 1.83807 R55 2.72138 -0.00001 0.00004 -0.00006 -0.00002 2.72135 R56 2.87774 0.00000 -0.00004 0.00003 -0.00002 2.87772 R57 2.07728 0.00000 0.00002 -0.00001 0.00001 2.07729 R58 2.90658 0.00001 0.00000 0.00003 0.00003 2.90660 R59 2.69164 0.00002 0.00005 0.00002 0.00007 2.69170 R60 2.07178 -0.00000 -0.00000 -0.00000 -0.00001 2.07177 R61 2.92614 -0.00000 -0.00027 -0.00001 -0.00029 2.92586 R62 2.86430 -0.00000 -0.00000 -0.00002 -0.00003 2.86428 R63 2.07274 -0.00000 -0.00002 0.00001 -0.00001 2.07273 R64 2.88958 0.00005 -0.00009 0.00002 -0.00007 2.88951 R65 2.73222 -0.00001 -0.00006 -0.00004 -0.00010 2.73212 R66 2.06706 -0.00000 0.00008 0.00001 0.00009 2.06716 R67 1.83693 -0.00000 -0.00003 0.00000 -0.00003 1.83689 R68 1.82989 0.00000 0.00001 0.00000 0.00001 1.82990 R69 1.84862 0.00002 -0.00007 -0.00001 -0.00008 1.84854 R70 2.64807 0.00001 -0.00003 0.00003 0.00001 2.64808 R71 2.67595 0.00001 0.00008 -0.00003 0.00005 2.67600 R72 2.08090 -0.00000 0.00003 -0.00000 0.00002 2.08093 R73 2.07706 -0.00000 -0.00003 -0.00001 -0.00004 2.07702 R74 2.89743 -0.00000 0.00000 -0.00002 -0.00001 2.89742 R75 2.67157 -0.00000 0.00001 -0.00001 -0.00001 2.67156 R76 2.07568 -0.00001 -0.00001 -0.00001 -0.00002 2.07566 R77 1.83490 -0.00000 0.00000 0.00000 0.00001 1.83490 R78 2.66987 -0.00001 0.00031 0.00006 0.00037 2.67024 R79 2.08300 -0.00001 -0.00011 -0.00003 -0.00015 2.08285 R80 2.70698 0.00001 -0.00006 -0.00001 -0.00007 2.70691 R81 2.07772 -0.00000 0.00002 -0.00000 0.00002 2.07774 R82 2.07210 -0.00000 0.00003 0.00001 0.00003 2.07213 R83 1.83727 0.00001 0.00005 0.00001 0.00006 1.83733 R84 2.68687 -0.00001 0.00003 -0.00002 0.00002 2.68689 R85 2.07202 -0.00000 -0.00000 -0.00001 -0.00001 2.07201 R86 1.85035 0.00000 -0.00003 -0.00001 -0.00004 1.85031 R87 1.83777 0.00001 -0.00001 0.00002 0.00001 1.83778 R88 1.85350 -0.00000 0.00002 -0.00002 -0.00000 1.85350 R89 1.83031 0.00000 0.00001 -0.00001 0.00000 1.83031 R90 1.83351 -0.00001 -0.00001 -0.00000 -0.00001 1.83350 A1 1.81333 0.00036 -0.00008 0.00002 -0.00006 1.81327 A2 1.98219 -0.00011 -0.00002 -0.00005 -0.00007 1.98212 A3 1.92769 0.00007 0.00007 0.00005 0.00012 1.92781 A4 1.94645 -0.00031 -0.00008 -0.00006 -0.00014 1.94630 A5 1.91079 0.00004 0.00002 -0.00001 0.00001 1.91080 A6 1.88273 -0.00004 0.00008 0.00005 0.00013 1.88286 A7 2.00812 -0.00005 0.00014 -0.00000 0.00014 2.00826 A8 1.97734 0.00058 0.00016 0.00013 0.00029 1.97763 A9 1.88608 -0.00010 -0.00016 -0.00005 -0.00022 1.88587 A10 1.76968 -0.00041 -0.00009 -0.00000 -0.00008 1.76960 A11 1.90547 0.00004 -0.00007 -0.00002 -0.00009 1.90538 A12 1.91383 -0.00008 0.00001 -0.00005 -0.00004 1.91379 A13 2.06714 -0.00054 -0.00013 0.00004 -0.00009 2.06705 A14 1.99133 0.00008 0.00010 0.00001 0.00010 1.99143 A15 1.89274 -0.00003 0.00003 0.00000 0.00004 1.89278 A16 1.86871 -0.00002 -0.00008 -0.00000 -0.00008 1.86863 A17 1.89863 -0.00008 0.00007 -0.00001 0.00006 1.89869 A18 1.88721 0.00002 -0.00016 0.00001 -0.00015 1.88705 A19 1.92499 0.00002 0.00005 -0.00001 0.00004 1.92503 A20 2.06344 0.00007 0.00021 -0.00007 0.00014 2.06358 A21 1.95780 0.00098 0.00002 0.00013 0.00015 1.95795 A22 1.88273 -0.00022 0.00013 -0.00012 0.00001 1.88274 A23 1.89932 -0.00028 -0.00018 -0.00004 -0.00022 1.89909 A24 1.93891 -0.00039 0.00007 0.00002 0.00009 1.93900 A25 1.89424 -0.00020 0.00001 -0.00002 -0.00001 1.89423 A26 1.88940 0.00008 -0.00006 0.00003 -0.00003 1.88937 A27 1.82737 0.00034 0.00007 -0.00001 0.00006 1.82742 A28 1.97923 -0.00038 0.00004 -0.00004 0.00000 1.97923 A29 1.92106 0.00007 0.00002 -0.00002 0.00000 1.92106 A30 1.93549 -0.00005 -0.00015 0.00006 -0.00009 1.93540 A31 1.91600 -0.00002 0.00003 0.00001 0.00004 1.91604 A32 1.88433 0.00004 -0.00001 0.00001 0.00000 1.88433 A33 1.92301 0.00000 -0.00004 -0.00007 -0.00011 1.92290 A34 1.90966 0.00001 -0.00006 -0.00001 -0.00007 1.90959 A35 1.91403 -0.00002 0.00007 0.00003 0.00009 1.91412 A36 1.97084 -0.00001 -0.00001 0.00002 0.00001 1.97085 A37 1.88923 0.00001 0.00003 0.00004 0.00007 1.88930 A38 1.85536 0.00000 0.00003 -0.00001 0.00001 1.85538 A39 1.83008 -0.00002 -0.00011 0.00001 -0.00010 1.82999 A40 1.90583 0.00004 0.00004 -0.00004 0.00000 1.90583 A41 1.99379 -0.00002 0.00000 0.00000 0.00001 1.99380 A42 1.84102 0.00000 0.00006 -0.00001 0.00005 1.84106 A43 1.84566 -0.00004 -0.00003 0.00001 -0.00003 1.84563 A44 1.95953 0.00000 0.00004 -0.00001 0.00003 1.95955 A45 1.92073 0.00001 -0.00010 0.00005 -0.00005 1.92068 A46 2.03861 -0.00098 -0.00041 0.00001 -0.00040 2.03821 A47 2.01407 -0.00006 -0.00009 0.00000 -0.00008 2.01398 A48 1.92459 0.00008 -0.00004 -0.00003 -0.00007 1.92453 A49 1.92535 -0.00005 0.00011 0.00000 0.00011 1.92546 A50 1.86697 -0.00000 0.00003 0.00001 0.00004 1.86701 A51 1.93450 0.00001 -0.00006 -0.00002 -0.00008 1.93442 A52 1.88647 -0.00005 -0.00007 0.00004 -0.00004 1.88644 A53 1.92442 0.00001 0.00003 0.00001 0.00003 1.92445 A54 1.83801 0.00000 -0.00000 -0.00002 -0.00003 1.83798 A55 2.04716 0.00003 -0.00014 0.00010 -0.00004 2.04712 A56 1.97234 0.00002 -0.00003 -0.00001 -0.00005 1.97229 A57 1.88344 0.00025 0.00016 -0.00000 0.00016 1.88361 A58 1.93506 -0.00016 -0.00011 0.00003 -0.00008 1.93499 A59 1.91921 -0.00007 0.00020 0.00001 0.00021 1.91941 A60 1.82801 0.00003 -0.00008 -0.00000 -0.00009 1.82793 A61 1.92596 -0.00009 -0.00015 -0.00002 -0.00017 1.92579 A62 1.96330 0.00001 -0.00003 0.00000 -0.00003 1.96326 A63 1.93017 0.00011 0.00012 -0.00005 0.00006 1.93023 A64 1.84437 -0.00002 -0.00009 0.00004 -0.00006 1.84431 A65 1.99873 -0.00011 -0.00013 0.00003 -0.00009 1.99863 A66 1.84779 -0.00001 0.00008 -0.00003 0.00005 1.84783 A67 1.86811 0.00001 0.00006 0.00002 0.00008 1.86819 A68 1.92982 -0.00003 0.00001 -0.00003 -0.00002 1.92981 A69 1.89100 0.00001 -0.00003 -0.00002 -0.00005 1.89096 A70 1.88024 0.00001 -0.00009 0.00006 -0.00003 1.88021 A71 1.95712 -0.00001 0.00000 0.00003 0.00004 1.95716 A72 1.87492 0.00003 0.00006 -0.00002 0.00003 1.87496 A73 1.92947 -0.00001 0.00004 -0.00002 0.00002 1.92949 A74 1.84345 -0.00000 -0.00000 -0.00002 -0.00002 1.84343 A75 1.85318 -0.00001 0.00003 -0.00001 0.00002 1.85319 A76 1.93370 0.00002 0.00006 0.00004 0.00009 1.93379 A77 1.91039 -0.00000 -0.00004 0.00002 -0.00002 1.91038 A78 1.93660 -0.00000 0.00001 -0.00000 0.00001 1.93661 A79 1.89876 -0.00000 0.00001 -0.00007 -0.00005 1.89871 A80 1.92937 0.00000 -0.00006 0.00002 -0.00004 1.92932 A81 2.01384 0.00004 0.00004 0.00008 0.00012 2.01396 A82 1.88614 0.00007 0.00013 -0.00002 0.00012 1.88626 A83 1.91719 -0.00003 -0.00009 0.00001 -0.00008 1.91711 A84 1.86881 -0.00001 -0.00002 -0.00001 -0.00003 1.86878 A85 1.95918 0.00003 0.00018 -0.00001 0.00017 1.95935 A86 1.89969 -0.00006 -0.00014 -0.00000 -0.00015 1.89955 A87 1.93009 0.00001 -0.00007 0.00003 -0.00004 1.93005 A88 1.87631 0.00002 0.00002 -0.00003 -0.00001 1.87631 A89 1.93966 -0.00001 0.00014 -0.00004 0.00010 1.93977 A90 1.95497 -0.00000 -0.00007 0.00001 -0.00006 1.95491 A91 1.86346 -0.00002 -0.00008 0.00008 0.00000 1.86346 A92 1.91101 0.00001 0.00000 -0.00002 -0.00001 1.91100 A93 1.91560 0.00000 -0.00002 0.00000 -0.00002 1.91558 A94 1.88825 -0.00005 0.00005 -0.00003 0.00002 1.88827 A95 1.91692 0.00003 0.00017 -0.00006 0.00011 1.91703 A96 1.91660 -0.00001 -0.00012 0.00003 -0.00009 1.91651 A97 1.95243 0.00005 -0.00003 0.00000 -0.00002 1.95240 A98 1.90658 -0.00001 -0.00006 0.00011 0.00005 1.90663 A99 1.88307 -0.00001 -0.00002 -0.00004 -0.00006 1.88301 A100 1.84356 0.00000 0.00005 -0.00001 0.00004 1.84360 A101 1.92753 0.00001 0.00002 0.00004 0.00006 1.92759 A102 1.98735 -0.00002 0.00005 -0.00004 0.00001 1.98736 A103 1.88841 0.00000 0.00001 -0.00000 0.00000 1.88841 A104 1.86381 0.00001 0.00001 -0.00000 0.00001 1.86382 A105 1.90625 -0.00000 -0.00002 -0.00001 -0.00003 1.90622 A106 1.88909 0.00001 -0.00008 0.00002 -0.00006 1.88904 A107 1.92423 0.00000 -0.00000 0.00001 0.00000 1.92424 A108 1.96266 0.00000 -0.00000 0.00002 0.00002 1.96268 A109 1.88431 -0.00000 0.00005 -0.00000 0.00004 1.88436 A110 1.95265 -0.00001 -0.00001 -0.00004 -0.00005 1.95260 A111 1.90215 -0.00000 -0.00003 0.00005 0.00002 1.90217 A112 1.83364 0.00000 -0.00000 -0.00003 -0.00003 1.83361 A113 1.91060 -0.00006 -0.00052 0.00000 -0.00051 1.91009 A114 1.87332 0.00002 0.00009 -0.00001 0.00008 1.87339 A115 1.92487 0.00002 0.00001 -0.00005 -0.00003 1.92484 A116 1.93582 -0.00002 0.00018 0.00002 0.00019 1.93602 A117 1.91026 0.00004 0.00027 -0.00000 0.00027 1.91053 A118 1.90880 -0.00001 -0.00004 0.00004 -0.00001 1.90879 A119 1.90518 -0.00002 -0.00008 0.00001 -0.00007 1.90511 A120 1.92960 -0.00006 -0.00011 -0.00006 -0.00016 1.92944 A121 1.89262 0.00002 0.00001 0.00003 0.00004 1.89267 A122 1.97494 0.00004 -0.00048 -0.00003 -0.00052 1.97442 A123 1.91156 0.00001 -0.00013 -0.00010 -0.00022 1.91134 A124 1.84769 0.00002 0.00082 0.00015 0.00097 1.84866 A125 1.84282 0.00001 0.00008 -0.00004 0.00004 1.84287 A126 1.90135 -0.00000 -0.00001 0.00004 0.00003 1.90138 A127 1.95371 0.00006 -0.00003 -0.00004 -0.00007 1.95364 A128 2.01790 0.00000 0.00004 -0.00005 -0.00001 2.01789 A129 1.90695 0.00001 0.00004 -0.00003 0.00001 1.90696 A130 1.87288 0.00000 -0.00010 0.00005 -0.00004 1.87283 A131 1.89993 -0.00000 0.00005 -0.00004 0.00001 1.89994 A132 1.94562 -0.00000 -0.00000 -0.00000 -0.00001 1.94562 A133 1.95696 -0.00001 -0.00004 0.00002 -0.00001 1.95694 A134 1.87907 0.00000 0.00005 0.00000 0.00005 1.87911 A135 1.92238 -0.00000 -0.00001 0.00001 -0.00001 1.92237 A136 1.97721 0.00001 0.00004 0.00000 0.00004 1.97725 A137 1.89605 0.00000 0.00002 -0.00000 0.00001 1.89607 A138 1.94305 -0.00001 -0.00003 -0.00003 -0.00006 1.94299 A139 1.87074 0.00000 0.00002 0.00003 0.00004 1.87078 A140 1.84937 -0.00000 -0.00002 -0.00001 -0.00003 1.84934 A141 1.88629 -0.00001 -0.00002 -0.00001 -0.00004 1.88626 A142 1.87670 0.00001 0.00006 0.00006 0.00012 1.87682 A143 1.99273 0.00003 0.00061 0.00004 0.00064 1.99337 A144 1.87265 -0.00003 0.00009 0.00003 0.00011 1.87276 A145 1.97715 0.00000 -0.00068 -0.00009 -0.00077 1.97638 A146 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1.19007 D232 -1.01547 -0.00002 0.00066 -0.00002 0.00063 -1.01484 D233 1.20312 0.00002 0.00101 0.00001 0.00101 1.20413 D234 -3.03586 0.00000 0.00040 -0.00009 0.00032 -3.03555 D235 1.82711 -0.00001 0.00972 0.00130 0.01102 1.83813 D236 -0.31604 0.00004 0.01025 0.00135 0.01160 -0.30444 D237 -2.40978 -0.00000 0.01015 0.00138 0.01153 -2.39825 D238 -1.00585 0.00000 0.00012 -0.00009 0.00003 -1.00582 D239 1.08131 -0.00000 0.00005 -0.00008 -0.00003 1.08128 D240 -3.09684 0.00000 0.00006 -0.00006 -0.00000 -3.09685 D241 3.03582 0.00001 0.00064 0.00020 0.00084 3.03666 D242 0.96877 0.00000 0.00074 0.00016 0.00090 0.96967 D243 -1.13945 0.00000 0.00071 0.00015 0.00085 -1.13860 D244 0.94292 -0.00000 -0.00003 0.00006 0.00003 0.94295 D245 -1.21797 0.00000 0.00002 0.00005 0.00007 -1.21790 D246 2.98181 0.00000 0.00005 0.00002 0.00008 2.98188 D247 -3.13187 0.00000 -0.00001 0.00005 0.00004 -3.13184 D248 0.99042 0.00001 0.00003 0.00004 0.00007 0.99050 D249 -1.09299 0.00000 0.00007 0.00001 0.00008 -1.09290 D250 -1.11686 -0.00000 -0.00005 0.00004 -0.00001 -1.11687 D251 3.00544 -0.00000 -0.00000 0.00003 0.00003 3.00547 D252 0.92203 -0.00000 0.00003 0.00001 0.00004 0.92207 D253 1.26291 -0.00000 0.00018 -0.00015 0.00003 1.26294 D254 -0.91504 0.00000 0.00019 -0.00014 0.00005 -0.91499 D255 -2.94319 0.00000 0.00021 -0.00016 0.00005 -2.94314 D256 1.56119 0.00004 -0.00257 -0.00028 -0.00285 1.55834 D257 -0.59500 0.00001 -0.00259 -0.00032 -0.00291 -0.59791 D258 -2.66730 0.00001 -0.00232 -0.00024 -0.00256 -2.66986 D259 -2.98784 -0.00001 -0.00478 -0.00034 -0.00512 -2.99296 D260 -0.89287 -0.00000 -0.00466 -0.00035 -0.00501 -0.89788 D261 1.21869 -0.00001 -0.00468 -0.00038 -0.00506 1.21363 D262 1.12473 0.00001 0.00023 0.00030 0.00054 1.12527 D263 -3.00752 0.00000 0.00021 0.00030 0.00052 -3.00701 D264 -0.92696 0.00000 0.00019 0.00032 0.00050 -0.92646 Item Value Threshold Converged? Maximum Force 0.000982 0.002500 YES RMS Force 0.000103 0.001667 YES Maximum Displacement 0.011397 0.010000 NO RMS Displacement 0.002078 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086058 0.712696 1.576009 2 6 0 -0.691740 -0.627615 1.483842 3 8 0 0.842777 0.757012 0.355592 4 6 0 -0.824028 1.942584 1.719824 5 8 0 -1.943742 -0.656375 2.194216 6 6 0 0.048432 -1.803218 2.127848 7 6 0 1.840836 1.721410 0.228284 8 6 0 -2.076096 1.697562 2.561833 9 8 0 -0.065826 2.999870 2.317777 10 6 0 -2.799971 0.449242 2.075566 11 8 0 1.367477 -1.948444 1.621696 12 8 0 2.853690 1.093279 -0.560021 13 6 0 1.348814 3.034533 -0.444814 14 8 0 -2.898772 2.861397 2.537256 15 8 0 -3.205699 0.733036 0.742312 16 6 0 1.720185 -3.211285 1.134892 17 6 0 4.064351 1.850068 -0.724660 18 6 0 2.484092 3.679068 -1.241546 19 8 0 0.227969 2.770790 -1.282956 20 6 0 -4.025749 -0.243699 0.081379 21 8 0 1.409863 -3.382444 -0.238800 22 6 0 3.229019 -3.400535 1.359927 23 6 0 3.831823 3.367953 -0.600902 24 6 0 5.167262 1.302305 0.178493 25 8 0 2.238598 5.074559 -1.319746 26 6 0 -3.740380 -0.094748 -1.426708 27 6 0 -5.514035 -0.003466 0.386043 28 6 0 2.090925 -2.489083 -1.142388 29 6 0 3.968408 -2.398148 0.478891 30 8 0 3.533824 -3.236271 2.729230 31 8 0 4.816345 4.102029 -1.333823 32 8 0 5.648431 0.090819 -0.392660 33 8 0 -4.627897 -0.932004 -2.191653 34 6 0 -2.321527 -0.477339 -1.826059 35 6 0 -6.391378 -0.894456 -0.509605 36 8 0 -5.820956 -0.172861 1.766618 37 6 0 3.621124 -2.665844 -0.985953 38 6 0 1.646035 -2.842326 -2.547618 39 8 0 5.389228 -2.441860 0.742765 40 6 0 -5.996320 -0.716534 -1.980362 41 8 0 -2.025498 -1.766528 -1.320450 42 8 0 -7.776706 -0.685352 -0.320463 43 8 0 4.388636 -1.897818 -1.890229 44 8 0 0.308297 -2.374129 -2.755254 45 8 0 -6.417246 0.593814 -2.337351 46 1 0 0.774567 0.699587 2.434494 47 1 0 -0.873158 -0.841564 0.428981 48 1 0 -1.142550 2.227078 0.709802 49 1 0 -0.542945 -2.709162 1.953428 50 1 0 0.107012 -1.633991 3.211354 51 1 0 2.246663 1.979299 1.220727 52 1 0 -1.792430 1.543754 3.607845 53 1 0 -0.714312 3.705343 2.490212 54 1 0 -3.670848 0.210584 2.688950 55 1 0 1.066533 3.721233 0.361721 56 1 0 -3.366707 2.827441 1.684143 57 1 0 1.156761 -3.998828 1.648126 58 1 0 4.382255 1.678778 -1.760123 59 1 0 2.485283 3.229551 -2.247557 60 1 0 -0.014614 3.626928 -1.672383 61 1 0 -3.725384 -1.248063 0.399828 62 1 0 3.480711 -4.421587 1.026300 63 1 0 3.825048 3.700028 0.448597 64 1 0 4.776260 1.149068 1.193173 65 1 0 5.994295 2.028298 0.240414 66 1 0 3.040506 5.460114 -1.712637 67 1 0 -3.904558 0.955941 -1.705031 68 1 0 -5.737673 1.048155 0.171496 69 1 0 1.819087 -1.448828 -0.925518 70 1 0 3.643139 -1.390407 0.753223 71 1 0 4.503362 -3.185192 2.776718 72 1 0 5.599618 4.220016 -0.776824 73 1 0 5.765201 -0.609376 0.280373 74 1 0 -2.273475 -0.454848 -2.925959 75 1 0 -1.627568 0.285675 -1.446221 76 1 0 -6.206142 -1.945183 -0.248588 77 1 0 -5.956427 -1.120183 1.931081 78 1 0 3.854577 -3.718471 -1.214685 79 1 0 1.699784 -3.933074 -2.675148 80 1 0 2.332686 -2.362698 -3.255315 81 1 0 5.813332 -2.902243 -0.001213 82 1 0 -6.503434 -1.464245 -2.601642 83 1 0 -1.149855 -2.034552 -1.667057 84 1 0 -7.974005 0.178489 -0.721246 85 1 0 4.573252 -1.019856 -1.493839 86 1 0 -0.009497 -2.722318 -3.601349 87 1 0 -6.293532 0.694387 -3.294406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0999387 0.0472687 0.0408336 759 basis functions, 1428 primitive gaussians, 759 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6941.6702205881 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2519.33898233 A.U. after 7 cycles Convg = 0.9849D-08 -V/T = 2.0086 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000845956 RMS 0.000083394 Step number 139 out of a maximum of 522 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.80D+00 RLast= 2.51D-02 DXMaxT set to 4.31D-01 Eigenvalues --- 0.00061 0.00178 0.00215 0.00265 0.00278 Eigenvalues --- 0.00308 0.00344 0.00368 0.00438 0.00473 Eigenvalues --- 0.00520 0.00593 0.00622 0.00662 0.00694 Eigenvalues --- 0.00739 0.00818 0.00834 0.00950 0.00984 Eigenvalues --- 0.01003 0.01053 0.01121 0.01184 0.01245 Eigenvalues --- 0.01274 0.01356 0.01425 0.01469 0.01634 Eigenvalues --- 0.02167 0.02400 0.02547 0.02635 0.02903 Eigenvalues --- 0.02988 0.03028 0.03081 0.03249 0.03350 Eigenvalues --- 0.03460 0.03864 0.04220 0.04375 0.04385 Eigenvalues --- 0.04501 0.04557 0.04567 0.04594 0.04644 Eigenvalues --- 0.04675 0.04730 0.04827 0.04909 0.04922 Eigenvalues --- 0.04932 0.05004 0.05052 0.05130 0.05206 Eigenvalues --- 0.05273 0.05325 0.05359 0.05424 0.05567 Eigenvalues --- 0.05628 0.05743 0.05771 0.05854 0.05918 Eigenvalues --- 0.05953 0.06017 0.06065 0.06165 0.06244 Eigenvalues --- 0.06298 0.06349 0.06437 0.06506 0.06647 Eigenvalues --- 0.06746 0.06786 0.06822 0.06906 0.06961 Eigenvalues --- 0.07075 0.07096 0.07179 0.07214 0.07363 Eigenvalues --- 0.07431 0.07586 0.07696 0.07888 0.08094 Eigenvalues --- 0.08371 0.08570 0.08838 0.09068 0.09239 Eigenvalues --- 0.09708 0.10151 0.10472 0.10826 0.10842 Eigenvalues --- 0.11110 0.11233 0.11281 0.11453 0.11559 Eigenvalues --- 0.11901 0.12640 0.12773 0.13615 0.13779 Eigenvalues --- 0.13790 0.13840 0.14339 0.14920 0.15362 Eigenvalues --- 0.15845 0.15929 0.16015 0.16037 0.16067 Eigenvalues --- 0.16106 0.16129 0.16219 0.16284 0.16460 Eigenvalues --- 0.16486 0.16729 0.16919 0.17170 0.17288 Eigenvalues --- 0.17447 0.17710 0.18085 0.18425 0.18754 Eigenvalues --- 0.18940 0.19093 0.19442 0.19659 0.19912 Eigenvalues --- 0.20062 0.20143 0.20588 0.20720 0.21307 Eigenvalues --- 0.21530 0.22053 0.22246 0.22358 0.22985 Eigenvalues --- 0.23740 0.24526 0.24843 0.25649 0.26019 Eigenvalues --- 0.26094 0.26415 0.26654 0.26900 0.26998 Eigenvalues --- 0.27174 0.27446 0.27516 0.27757 0.27864 Eigenvalues --- 0.28105 0.28270 0.28444 0.28955 0.29210 Eigenvalues --- 0.29605 0.30672 0.31681 0.33621 0.33976 Eigenvalues --- 0.34085 0.34181 0.34198 0.34235 0.34270 Eigenvalues --- 0.34283 0.34305 0.34319 0.34369 0.34374 Eigenvalues --- 0.34415 0.34432 0.34441 0.34453 0.34476 Eigenvalues --- 0.34524 0.34547 0.34590 0.34608 0.34620 Eigenvalues --- 0.34649 0.34705 0.34770 0.34808 0.34851 Eigenvalues --- 0.34973 0.35427 0.35607 0.36524 0.37462 Eigenvalues --- 0.37795 0.38078 0.38420 0.38616 0.38839 Eigenvalues --- 0.38971 0.39014 0.39929 0.40079 0.40541 Eigenvalues --- 0.40991 0.41128 0.41273 0.41422 0.41451 Eigenvalues --- 0.41851 0.41999 0.42183 0.42368 0.42723 Eigenvalues --- 0.43204 0.44571 0.45680 0.45856 0.50138 Eigenvalues --- 0.50902 0.51043 0.51185 0.51250 0.51274 Eigenvalues --- 0.51339 0.51387 0.51428 0.51501 0.51529 Eigenvalues --- 0.51661 0.51818 0.52337 0.56399 0.62710 Eigenvalues --- 0.69026 0.82624 1.71418 4.61127 9.46719 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.25875 -0.12132 -0.41082 0.23203 0.18229 DIIS coeff's: -0.17071 -0.00867 0.08969 -0.03299 -0.02956 DIIS coeff's: 0.00426 0.00534 -0.01484 0.02329 -0.03429 DIIS coeff's: 0.02561 0.00920 -0.00989 0.00534 -0.00278 DIIS coeff's: 0.00317 -0.00313 Cosine: 0.882 > 0.500 Length: 0.891 GDIIS step was calculated using 22 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00246183 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93358 0.00019 0.00001 -0.00006 -0.00005 2.93353 R2 2.71490 0.00003 0.00008 -0.00001 0.00007 2.71497 R3 2.90401 0.00003 0.00004 0.00000 0.00004 2.90405 R4 2.07974 -0.00000 -0.00003 -0.00000 -0.00003 2.07971 R5 2.72079 0.00004 -0.00002 -0.00000 -0.00003 2.72076 R6 2.89359 0.00009 -0.00004 -0.00001 -0.00004 2.89355 R7 2.06268 0.00001 -0.00002 0.00001 -0.00002 2.06266 R8 2.63371 0.00009 0.00004 0.00000 0.00004 2.63375 R9 2.88868 -0.00003 -0.00002 0.00001 -0.00001 2.88867 R10 2.70585 -0.00001 0.00000 -0.00000 -0.00000 2.70585 R11 2.07228 -0.00000 0.00000 -0.00001 -0.00000 2.07228 R12 2.65208 -0.00000 -0.00005 0.00003 -0.00002 2.65206 R13 2.68392 0.00001 0.00005 0.00000 0.00005 2.68397 R14 2.07085 0.00000 -0.00002 -0.00000 -0.00002 2.07084 R15 2.07531 0.00000 0.00004 -0.00001 0.00003 2.07534 R16 2.70029 0.00004 -0.00002 -0.00002 -0.00004 2.70025 R17 2.93938 0.00002 0.00004 0.00001 0.00005 2.93943 R18 2.08397 -0.00000 -0.00002 0.00001 -0.00001 2.08396 R19 2.87757 -0.00010 -0.00000 0.00002 0.00002 2.87759 R20 2.69371 0.00001 0.00001 0.00001 0.00002 2.69373 R21 2.06859 -0.00000 -0.00000 -0.00001 -0.00001 2.06859 R22 1.83990 0.00000 0.00000 0.00001 0.00001 1.83991 R23 2.68761 -0.00001 0.00006 -0.00002 0.00004 2.68765 R24 2.06285 0.00000 0.00000 0.00000 0.00000 2.06286 R25 2.64302 0.00010 0.00002 -0.00001 0.00001 2.64302 R26 2.71591 0.00012 0.00002 0.00000 0.00002 2.71593 R27 2.89015 -0.00006 -0.00000 -0.00003 -0.00003 2.89012 R28 2.69134 0.00000 0.00001 0.00000 0.00001 2.69135 R29 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 R30 1.83986 0.00000 -0.00000 0.00001 0.00000 1.83986 R31 2.71446 -0.00000 -0.00002 -0.00001 -0.00002 2.71443 R32 2.68090 0.00001 0.00000 0.00000 0.00000 2.68090 R33 2.90492 -0.00000 -0.00007 0.00001 -0.00005 2.90487 R34 2.07102 -0.00000 -0.00000 0.00000 0.00000 2.07102 R35 2.91126 -0.00004 0.00002 -0.00004 -0.00002 2.91124 R36 2.88587 -0.00004 -0.00004 0.00001 -0.00003 2.88584 R37 2.07232 0.00000 0.00001 -0.00000 0.00000 2.07232 R38 2.88058 -0.00004 -0.00005 0.00000 -0.00005 2.88053 R39 2.68166 0.00000 -0.00001 0.00002 0.00001 2.68167 R40 2.08224 0.00000 0.00001 -0.00000 0.00001 2.08224 R41 1.83554 0.00000 0.00000 0.00000 0.00001 1.83554 R42 2.91407 -0.00002 0.00003 0.00002 0.00004 2.91411 R43 2.90645 0.00000 -0.00001 -0.00000 -0.00002 2.90644 R44 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R45 2.72436 0.00001 0.00002 0.00000 0.00003 2.72439 R46 2.88312 -0.00009 0.00001 0.00000 0.00001 2.88313 R47 2.66905 0.00000 -0.00001 0.00000 -0.00001 2.66905 R48 2.08488 -0.00000 0.00003 -0.00001 0.00002 2.08490 R49 2.70259 -0.00000 0.00001 -0.00001 -0.00001 2.70258 R50 2.08022 -0.00000 0.00000 0.00000 0.00000 2.08022 R51 2.68942 -0.00009 -0.00008 -0.00000 -0.00008 2.68933 R52 2.07521 0.00000 0.00002 -0.00000 0.00001 2.07522 R53 2.08289 0.00000 0.00002 0.00000 0.00002 2.08291 R54 1.83807 0.00000 0.00000 0.00000 0.00000 1.83807 R55 2.72135 -0.00001 0.00001 -0.00002 -0.00001 2.72135 R56 2.87772 -0.00001 0.00001 0.00002 0.00003 2.87776 R57 2.07729 0.00000 0.00000 -0.00000 -0.00000 2.07729 R58 2.90660 0.00000 -0.00001 -0.00000 -0.00001 2.90660 R59 2.69170 0.00001 0.00002 0.00001 0.00003 2.69173 R60 2.07177 -0.00000 -0.00000 0.00000 -0.00000 2.07177 R61 2.92586 0.00000 -0.00003 -0.00000 -0.00003 2.92583 R62 2.86428 0.00000 -0.00002 0.00000 -0.00002 2.86426 R63 2.07273 -0.00000 0.00002 0.00000 0.00003 2.07275 R64 2.88951 0.00002 0.00006 -0.00000 0.00006 2.88957 R65 2.73212 0.00001 0.00001 -0.00000 0.00001 2.73213 R66 2.06716 -0.00001 0.00000 -0.00001 -0.00001 2.06715 R67 1.83689 0.00000 0.00000 0.00001 0.00001 1.83690 R68 1.82990 -0.00000 -0.00000 0.00001 0.00000 1.82990 R69 1.84854 0.00003 0.00004 0.00002 0.00006 1.84860 R70 2.64808 0.00001 -0.00002 0.00001 -0.00001 2.64807 R71 2.67600 0.00000 0.00004 0.00000 0.00005 2.67605 R72 2.08093 -0.00000 -0.00000 -0.00001 -0.00001 2.08092 R73 2.07702 0.00000 -0.00001 0.00000 -0.00001 2.07701 R74 2.89742 0.00000 -0.00001 -0.00000 -0.00001 2.89741 R75 2.67156 0.00000 0.00001 0.00001 0.00002 2.67158 R76 2.07566 -0.00000 -0.00001 0.00000 -0.00000 2.07566 R77 1.83490 -0.00000 -0.00001 0.00000 -0.00000 1.83490 R78 2.67024 -0.00002 -0.00000 0.00000 0.00000 2.67024 R79 2.08285 0.00000 -0.00000 0.00000 0.00000 2.08286 R80 2.70691 -0.00000 0.00001 0.00001 0.00002 2.70693 R81 2.07774 -0.00000 -0.00000 -0.00000 -0.00001 2.07773 R82 2.07213 -0.00000 -0.00000 0.00000 -0.00000 2.07213 R83 1.83733 0.00000 0.00001 -0.00001 -0.00000 1.83733 R84 2.68689 -0.00000 0.00003 -0.00001 0.00001 2.68690 R85 2.07201 -0.00000 -0.00001 0.00000 -0.00000 2.07201 R86 1.85031 0.00001 -0.00002 0.00000 -0.00001 1.85030 R87 1.83778 0.00000 0.00001 -0.00000 0.00001 1.83778 R88 1.85350 -0.00000 -0.00002 0.00002 -0.00000 1.85349 R89 1.83031 0.00000 -0.00001 0.00001 -0.00000 1.83031 R90 1.83350 -0.00000 -0.00000 0.00000 -0.00000 1.83349 A1 1.81327 0.00029 -0.00010 -0.00003 -0.00013 1.81314 A2 1.98212 -0.00008 -0.00006 -0.00002 -0.00007 1.98205 A3 1.92781 0.00005 0.00014 0.00000 0.00015 1.92796 A4 1.94630 -0.00025 -0.00010 0.00001 -0.00009 1.94621 A5 1.91080 0.00003 0.00002 0.00002 0.00004 1.91083 A6 1.88286 -0.00004 0.00010 0.00001 0.00011 1.88297 A7 2.00826 -0.00004 0.00015 -0.00000 0.00015 2.00841 A8 1.97763 0.00045 0.00027 0.00006 0.00033 1.97796 A9 1.88587 -0.00008 -0.00020 0.00001 -0.00018 1.88569 A10 1.76960 -0.00034 -0.00007 -0.00006 -0.00013 1.76947 A11 1.90538 0.00004 -0.00004 -0.00002 -0.00006 1.90532 A12 1.91379 -0.00005 -0.00012 0.00001 -0.00012 1.91368 A13 2.06705 -0.00044 -0.00006 -0.00001 -0.00006 2.06699 A14 1.99143 0.00006 0.00017 -0.00002 0.00014 1.99158 A15 1.89278 -0.00002 -0.00003 0.00003 0.00000 1.89278 A16 1.86863 -0.00001 -0.00010 -0.00002 -0.00012 1.86851 A17 1.89869 -0.00006 0.00007 0.00001 0.00008 1.89876 A18 1.88705 0.00002 -0.00015 0.00002 -0.00013 1.88692 A19 1.92503 0.00001 0.00004 -0.00001 0.00002 1.92505 A20 2.06358 0.00005 0.00002 -0.00007 -0.00006 2.06352 A21 1.95795 0.00085 -0.00018 0.00012 -0.00007 1.95788 A22 1.88274 -0.00019 -0.00004 0.00000 -0.00004 1.88270 A23 1.89909 -0.00023 -0.00004 -0.00008 -0.00012 1.89897 A24 1.93900 -0.00032 0.00008 0.00001 0.00009 1.93908 A25 1.89423 -0.00019 0.00017 -0.00005 0.00011 1.89434 A26 1.88937 0.00007 0.00002 -0.00000 0.00002 1.88938 A27 1.82742 0.00026 0.00002 -0.00002 -0.00001 1.82741 A28 1.97923 -0.00029 -0.00008 0.00001 -0.00007 1.97915 A29 1.92106 0.00005 0.00000 0.00000 0.00000 1.92107 A30 1.93540 -0.00004 0.00003 0.00005 0.00008 1.93549 A31 1.91604 -0.00001 0.00005 -0.00004 0.00001 1.91605 A32 1.88433 0.00002 -0.00001 -0.00001 -0.00002 1.88431 A33 1.92290 0.00001 -0.00007 0.00002 -0.00005 1.92285 A34 1.90959 0.00001 -0.00005 0.00001 -0.00004 1.90956 A35 1.91412 -0.00002 0.00008 -0.00001 0.00006 1.91419 A36 1.97085 -0.00001 0.00002 0.00000 0.00002 1.97087 A37 1.88930 0.00000 0.00002 -0.00002 -0.00000 1.88930 A38 1.85538 0.00000 0.00001 -0.00000 0.00000 1.85538 A39 1.82999 -0.00001 -0.00002 -0.00001 -0.00003 1.82995 A40 1.90583 0.00003 -0.00006 -0.00002 -0.00007 1.90576 A41 1.99380 -0.00002 -0.00002 0.00000 -0.00002 1.99379 A42 1.84106 0.00001 0.00005 -0.00003 0.00002 1.84109 A43 1.84563 -0.00001 0.00003 0.00001 0.00004 1.84567 A44 1.95955 -0.00000 0.00002 0.00002 0.00005 1.95960 A45 1.92068 0.00000 -0.00003 0.00001 -0.00002 1.92066 A46 2.03821 -0.00077 -0.00051 0.00001 -0.00051 2.03770 A47 2.01398 -0.00005 0.00007 0.00000 0.00007 2.01405 A48 1.92453 0.00006 0.00007 0.00000 0.00007 1.92460 A49 1.92546 -0.00004 0.00004 0.00001 0.00004 1.92550 A50 1.86701 -0.00000 -0.00002 -0.00002 -0.00004 1.86697 A51 1.93442 0.00001 -0.00003 0.00000 -0.00003 1.93439 A52 1.88644 -0.00004 -0.00006 0.00001 -0.00005 1.88639 A53 1.92445 0.00001 0.00000 0.00000 0.00000 1.92446 A54 1.83798 0.00000 0.00001 -0.00000 0.00001 1.83798 A55 2.04712 -0.00000 -0.00008 0.00004 -0.00004 2.04708 A56 1.97229 0.00002 -0.00019 -0.00002 -0.00021 1.97208 A57 1.88361 0.00022 0.00019 0.00007 0.00025 1.88386 A58 1.93499 -0.00013 0.00003 -0.00000 0.00003 1.93502 A59 1.91941 -0.00006 0.00002 -0.00000 0.00002 1.91944 A60 1.82793 0.00003 0.00002 -0.00004 -0.00002 1.82791 A61 1.92579 -0.00008 -0.00008 -0.00001 -0.00009 1.92570 A62 1.96326 0.00002 0.00004 0.00001 0.00005 1.96332 A63 1.93023 0.00006 0.00001 -0.00003 -0.00002 1.93021 A64 1.84431 -0.00001 0.00002 -0.00002 -0.00000 1.84431 A65 1.99863 -0.00006 -0.00005 0.00000 -0.00004 1.99859 A66 1.84783 -0.00001 0.00001 -0.00001 0.00001 1.84784 A67 1.86819 0.00001 -0.00004 0.00004 0.00000 1.86819 A68 1.92981 -0.00003 -0.00000 -0.00004 -0.00004 1.92976 A69 1.89096 0.00001 -0.00001 0.00002 0.00002 1.89097 A70 1.88021 0.00001 -0.00000 -0.00000 -0.00001 1.88020 A71 1.95716 -0.00000 0.00002 0.00003 0.00005 1.95721 A72 1.87496 0.00002 0.00000 -0.00001 -0.00001 1.87495 A73 1.92949 -0.00001 -0.00001 -0.00000 -0.00002 1.92947 A74 1.84343 0.00000 -0.00000 0.00001 0.00000 1.84343 A75 1.85319 0.00000 0.00009 -0.00001 0.00007 1.85326 A76 1.93379 0.00000 -0.00004 -0.00002 -0.00005 1.93374 A77 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A78 1.93661 0.00000 0.00000 0.00003 0.00003 1.93664 A79 1.89871 -0.00001 -0.00005 -0.00000 -0.00005 1.89865 A80 1.92932 0.00001 -0.00000 0.00001 0.00000 1.92933 A81 2.01396 0.00002 -0.00019 -0.00001 -0.00020 2.01376 A82 1.88626 0.00006 0.00023 -0.00002 0.00022 1.88648 A83 1.91711 -0.00003 0.00007 0.00003 0.00010 1.91720 A84 1.86878 -0.00001 -0.00012 0.00001 -0.00011 1.86867 A85 1.95935 0.00001 -0.00002 -0.00000 -0.00002 1.95933 A86 1.89955 -0.00005 -0.00012 -0.00001 -0.00013 1.89942 A87 1.93005 0.00001 -0.00005 -0.00001 -0.00006 1.92999 A88 1.87631 0.00002 0.00000 -0.00001 -0.00001 1.87630 A89 1.93977 -0.00001 0.00005 -0.00005 0.00000 1.93977 A90 1.95491 -0.00000 -0.00002 0.00002 0.00000 1.95492 A91 1.86346 -0.00001 -0.00005 0.00003 -0.00002 1.86344 A92 1.91100 0.00000 0.00001 0.00001 0.00003 1.91103 A93 1.91558 0.00000 -0.00000 0.00000 -0.00000 1.91558 A94 1.88827 -0.00006 0.00004 -0.00001 0.00003 1.88830 A95 1.91703 0.00001 0.00003 -0.00005 -0.00002 1.91701 A96 1.91651 0.00001 -0.00006 0.00003 -0.00002 1.91649 A97 1.95240 0.00005 -0.00000 0.00002 0.00001 1.95241 A98 1.90663 -0.00000 0.00004 0.00001 0.00005 1.90667 A99 1.88301 -0.00001 -0.00005 -0.00000 -0.00005 1.88295 A100 1.84360 0.00000 0.00002 0.00001 0.00003 1.84364 A101 1.92759 0.00001 0.00001 0.00000 0.00001 1.92760 A102 1.98736 -0.00004 -0.00000 -0.00002 -0.00003 1.98733 A103 1.88841 0.00001 0.00003 -0.00001 0.00002 1.88843 A104 1.86382 0.00001 -0.00003 0.00001 -0.00002 1.86380 A105 1.90622 -0.00001 -0.00000 0.00001 0.00001 1.90623 A106 1.88904 0.00002 -0.00001 0.00002 0.00001 1.88905 A107 1.92424 0.00000 0.00000 0.00004 0.00004 1.92428 A108 1.96268 0.00000 -0.00002 -0.00001 -0.00003 1.96264 A109 1.88436 -0.00000 -0.00001 0.00001 -0.00000 1.88436 A110 1.95260 -0.00000 0.00000 -0.00000 0.00000 1.95260 A111 1.90217 -0.00000 0.00001 -0.00002 -0.00001 1.90216 A112 1.83361 -0.00000 0.00001 -0.00001 0.00000 1.83361 A113 1.91009 -0.00004 -0.00009 -0.00001 -0.00010 1.90999 A114 1.87339 0.00003 0.00009 -0.00000 0.00008 1.87348 A115 1.92484 0.00002 0.00003 -0.00000 0.00003 1.92487 A116 1.93602 -0.00004 0.00012 -0.00001 0.00011 1.93613 A117 1.91053 0.00004 -0.00010 0.00002 -0.00008 1.91046 A118 1.90879 0.00000 -0.00004 -0.00001 -0.00005 1.90875 A119 1.90511 -0.00002 0.00014 -0.00003 0.00012 1.90523 A120 1.92944 -0.00004 -0.00019 0.00001 -0.00018 1.92926 A121 1.89267 0.00002 0.00010 0.00002 0.00013 1.89279 A122 1.97442 0.00003 0.00007 -0.00002 0.00005 1.97447 A123 1.91134 0.00001 -0.00007 0.00000 -0.00007 1.91128 A124 1.84866 0.00001 -0.00007 0.00002 -0.00005 1.84861 A125 1.84287 0.00001 -0.00001 0.00004 0.00003 1.84290 A126 1.90138 -0.00001 -0.00002 -0.00000 -0.00002 1.90136 A127 1.95364 0.00003 -0.00019 0.00002 -0.00017 1.95347 A128 2.01789 -0.00000 0.00003 0.00001 0.00004 2.01792 A129 1.90696 -0.00003 -0.00003 -0.00000 -0.00003 1.90693 A130 1.87283 0.00001 0.00002 -0.00001 0.00001 1.87284 A131 1.89994 0.00001 -0.00001 0.00000 -0.00001 1.89993 A132 1.94562 0.00001 -0.00003 0.00001 -0.00002 1.94560 A133 1.95694 0.00001 0.00001 0.00001 0.00002 1.95696 A134 1.87911 -0.00000 0.00004 -0.00001 0.00003 1.87914 A135 1.92237 0.00000 -0.00002 0.00001 -0.00001 1.92236 A136 1.97725 0.00000 0.00003 -0.00003 -0.00000 1.97725 A137 1.89607 -0.00000 -0.00001 0.00000 -0.00000 1.89607 A138 1.94299 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A139 1.87078 -0.00000 0.00002 -0.00001 0.00001 1.87079 A140 1.84934 -0.00000 -0.00002 0.00003 0.00001 1.84935 A141 1.88626 -0.00000 -0.00002 -0.00000 -0.00002 1.88624 A142 1.87682 0.00001 -0.00010 0.00005 -0.00006 1.87677 A143 1.99337 0.00003 -0.00007 0.00001 -0.00006 1.99331 A144 1.87276 -0.00003 0.00002 0.00000 0.00003 1.87278 A145 1.97638 -0.00000 0.00007 -0.00002 0.00005 1.97643 A146 1.89431 0.00000 0.00003 -0.00001 0.00002 1.89433 A147 1.84547 -0.00001 0.00006 -0.00003 0.00002 1.84549 A148 1.90957 0.00003 0.00001 0.00001 0.00002 1.90958 A149 1.90116 -0.00000 0.00003 -0.00001 0.00002 1.90118 A150 1.88874 -0.00001 -0.00003 0.00001 -0.00001 1.88873 A151 1.93167 -0.00001 0.00000 -0.00001 -0.00001 1.93166 A152 1.92654 -0.00001 -0.00002 -0.00001 -0.00003 1.92651 A153 1.90547 0.00000 -0.00000 0.00001 0.00001 1.90547 A154 1.87898 0.00001 0.00007 0.00004 0.00012 1.87909 A155 1.95887 -0.00001 -0.00001 -0.00002 -0.00002 1.95885 A156 1.97463 0.00000 0.00001 -0.00002 -0.00000 1.97463 A157 1.83522 0.00000 0.00001 0.00000 0.00001 1.83524 A158 1.84575 0.00001 -0.00002 0.00002 -0.00000 1.84575 A159 1.92328 0.00000 0.00000 0.00001 0.00002 1.92330 A160 1.92759 -0.00000 -0.00001 -0.00000 -0.00001 1.92758 A161 1.88574 0.00000 0.00018 0.00001 0.00019 1.88593 A162 1.84943 -0.00000 -0.00005 0.00004 -0.00001 1.84943 A163 1.90724 -0.00001 0.00014 -0.00005 0.00009 1.90733 A164 1.89183 0.00000 0.00001 0.00001 0.00003 1.89185 A165 1.88120 0.00000 0.00000 0.00001 0.00002 1.88122 D1 -2.65204 0.00018 0.00082 -0.00020 0.00062 -2.65142 D2 1.60596 0.00032 0.00060 -0.00015 0.00045 1.60640 D3 -0.51826 0.00015 0.00072 -0.00021 0.00051 -0.51775 D4 -0.53431 0.00003 0.00059 -0.00021 0.00038 -0.53394 D5 -2.55950 0.00016 0.00038 -0.00017 0.00021 -2.55930 D6 1.59947 -0.00001 0.00049 -0.00023 0.00027 1.59974 D7 1.58358 -0.00004 0.00078 -0.00021 0.00058 1.58416 D8 -0.44161 0.00010 0.00057 -0.00016 0.00040 -0.44121 D9 -2.56582 -0.00007 0.00069 -0.00022 0.00047 -2.56536 D10 -2.94080 -0.00032 -0.00082 0.00006 -0.00076 -2.94157 D11 1.20088 -0.00027 -0.00063 0.00009 -0.00054 1.20034 D12 -0.88144 -0.00009 -0.00070 0.00005 -0.00064 -0.88208 D13 0.62333 0.00001 -0.00048 0.00008 -0.00040 0.62293 D14 2.74231 -0.00003 -0.00030 0.00010 -0.00020 2.74211 D15 -1.46382 -0.00004 -0.00032 0.00009 -0.00024 -1.46406 D16 2.66485 0.00016 -0.00071 0.00004 -0.00068 2.66417 D17 -1.49936 0.00011 -0.00053 0.00005 -0.00048 -1.49984 D18 0.57769 0.00010 -0.00056 0.00004 -0.00052 0.57717 D19 -1.51951 0.00002 -0.00069 0.00008 -0.00062 -1.52013 D20 0.59947 -0.00003 -0.00051 0.00009 -0.00042 0.59905 D21 2.67652 -0.00003 -0.00054 0.00008 -0.00046 2.67606 D22 0.77545 -0.00003 -0.00027 0.00022 -0.00006 0.77540 D23 2.91650 0.00027 0.00009 0.00024 0.00034 2.91684 D24 -1.34780 0.00007 -0.00009 0.00021 0.00012 -1.34768 D25 -0.93456 -0.00016 0.00224 0.00004 0.00228 -0.93228 D26 -3.07567 -0.00016 0.00228 -0.00004 0.00224 -3.07343 D27 1.16153 -0.00002 0.00231 -0.00000 0.00230 1.16384 D28 -3.09657 -0.00013 0.00196 0.00006 0.00201 -3.09456 D29 1.04550 -0.00014 0.00200 -0.00003 0.00197 1.04747 D30 -1.00047 0.00000 0.00202 0.00001 0.00203 -0.99844 D31 1.17394 0.00001 0.00208 0.00010 0.00219 1.17613 D32 -0.96717 0.00000 0.00213 0.00002 0.00214 -0.96502 D33 -3.01315 0.00015 0.00215 0.00006 0.00221 -3.01094 D34 2.55328 0.00013 0.00001 -0.00005 -0.00004 2.55324 D35 -1.61780 0.00010 0.00001 0.00000 0.00001 -1.61779 D36 0.49504 -0.00003 -0.00006 0.00001 -0.00006 0.49499 D37 -0.88098 -0.00003 0.00009 0.00003 0.00012 -0.88087 D38 -3.05756 -0.00003 0.00015 -0.00000 0.00015 -3.05741 D39 1.19690 -0.00003 0.00012 0.00001 0.00013 1.19703 D40 -2.99669 0.00000 -0.00003 -0.00000 -0.00004 -2.99673 D41 1.10992 0.00000 0.00002 -0.00003 -0.00001 1.10992 D42 -0.91881 0.00000 -0.00000 -0.00002 -0.00003 -0.91883 D43 1.19576 0.00001 -0.00003 0.00000 -0.00003 1.19572 D44 -0.98081 0.00001 0.00002 -0.00003 -0.00000 -0.98082 D45 -3.00954 0.00001 -0.00000 -0.00002 -0.00002 -3.00957 D46 -3.01697 -0.00002 -0.00023 0.00006 -0.00017 -3.01714 D47 -0.84190 0.00001 0.00000 0.00005 0.00005 -0.84184 D48 1.22507 0.00001 -0.00011 0.00007 -0.00004 1.22503 D49 -1.03085 0.00002 -0.00009 -0.00008 -0.00017 -1.03101 D50 1.03137 0.00001 -0.00010 -0.00008 -0.00018 1.03119 D51 -3.14024 0.00001 -0.00011 -0.00009 -0.00020 -3.14044 D52 -2.21826 -0.00006 -0.00317 -0.00005 -0.00322 -2.22148 D53 -0.10932 0.00005 -0.00329 0.00003 -0.00325 -0.11257 D54 1.96600 -0.00017 -0.00311 0.00000 -0.00311 1.96289 D55 -3.03932 -0.00023 -0.00035 -0.00009 -0.00044 -3.03976 D56 1.10303 -0.00002 -0.00027 -0.00012 -0.00039 1.10264 D57 -0.97767 -0.00003 -0.00031 -0.00012 -0.00043 -0.97809 D58 -2.58992 -0.00011 0.00006 0.00016 0.00022 -2.58970 D59 -0.44745 -0.00008 0.00009 0.00017 0.00026 -0.44719 D60 1.64597 -0.00009 0.00010 0.00016 0.00026 1.64623 D61 -0.53977 0.00001 0.00005 0.00017 0.00022 -0.53956 D62 1.60270 0.00004 0.00008 0.00018 0.00026 1.60295 D63 -2.58707 0.00003 0.00009 0.00017 0.00026 -2.58682 D64 1.55988 -0.00001 0.00012 0.00015 0.00027 1.56015 D65 -2.58083 0.00002 0.00015 0.00016 0.00031 -2.58052 D66 -0.48742 0.00001 0.00016 0.00015 0.00031 -0.48711 D67 1.05105 -0.00003 0.00015 -0.00001 0.00013 1.05118 D68 -1.10187 -0.00001 0.00018 -0.00001 0.00017 -1.10170 D69 3.08649 -0.00001 0.00019 -0.00005 0.00014 3.08664 D70 -3.09115 -0.00002 0.00005 0.00002 0.00007 -3.09109 D71 1.03912 -0.00000 0.00008 0.00002 0.00010 1.03922 D72 -1.05570 0.00001 0.00009 -0.00002 0.00008 -1.05563 D73 -1.04192 -0.00002 0.00008 0.00000 0.00009 -1.04184 D74 3.08835 -0.00000 0.00012 0.00000 0.00012 3.08847 D75 0.99353 0.00000 0.00013 -0.00003 0.00010 0.99362 D76 1.38153 0.00001 0.00012 -0.00015 -0.00003 1.38151 D77 -0.76686 -0.00000 0.00023 -0.00019 0.00005 -0.76682 D78 -2.83596 -0.00000 0.00020 -0.00016 0.00003 -2.83592 D79 1.14230 0.00002 0.00024 -0.00004 0.00021 1.14251 D80 -3.04466 0.00003 0.00018 -0.00005 0.00013 -3.04453 D81 -0.92454 0.00002 0.00021 -0.00001 0.00020 -0.92434 D82 1.54424 0.00008 -0.00144 -0.00002 -0.00146 1.54278 D83 -2.61267 0.00016 -0.00141 0.00002 -0.00139 -2.61406 D84 -0.50175 0.00012 -0.00137 0.00005 -0.00132 -0.50307 D85 -0.45869 -0.00003 0.00029 0.00004 0.00032 -0.45837 D86 1.80043 -0.00005 0.00027 0.00003 0.00030 1.80073 D87 -2.46687 -0.00001 0.00024 0.00005 0.00029 -2.46658 D88 -0.53502 -0.00003 0.00006 -0.00016 -0.00010 -0.53512 D89 -2.68633 -0.00001 0.00004 -0.00019 -0.00015 -2.68648 D90 1.50905 -0.00001 0.00006 -0.00020 -0.00013 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0.00006 -0.00015 3.08446 D109 1.00381 0.00001 -0.00040 0.00007 -0.00033 1.00349 D110 -3.13643 0.00005 -0.00022 0.00007 -0.00015 -3.13658 D111 -1.03993 0.00003 -0.00032 0.00008 -0.00023 -1.04016 D112 3.01171 -0.00004 -0.00041 0.00002 -0.00039 3.01132 D113 -1.12853 0.00000 -0.00023 0.00002 -0.00021 -1.12875 D114 0.96796 -0.00001 -0.00032 0.00003 -0.00030 0.96767 D115 -0.64490 0.00000 -0.00018 -0.00002 -0.00020 -0.64511 D116 -2.67832 0.00002 -0.00015 -0.00002 -0.00017 -2.67849 D117 1.45511 0.00002 -0.00017 0.00000 -0.00017 1.45494 D118 -2.86819 -0.00004 -0.00019 0.00000 -0.00019 -2.86838 D119 1.38158 -0.00003 -0.00016 0.00000 -0.00016 1.38142 D120 -0.76818 -0.00003 -0.00018 0.00002 -0.00016 -0.76833 D121 1.36114 -0.00001 -0.00013 -0.00005 -0.00017 1.36097 D122 -0.67227 0.00000 -0.00009 -0.00005 -0.00014 -0.67241 D123 -2.82203 0.00001 -0.00012 -0.00002 -0.00014 -2.82217 D124 1.31237 0.00004 -0.00013 -0.00007 -0.00020 1.31217 D125 -0.82326 0.00001 -0.00017 -0.00006 -0.00022 -0.82348 D126 -2.89131 0.00001 -0.00009 -0.00004 -0.00013 -2.89144 D127 -2.73076 0.00006 -0.00010 -0.00007 -0.00018 -2.73094 D128 1.41680 0.00004 -0.00014 -0.00006 -0.00020 1.41660 D129 -0.65125 0.00003 -0.00007 -0.00004 -0.00011 -0.65136 D130 -0.68854 0.00002 -0.00014 -0.00005 -0.00019 -0.68872 D131 -2.82416 -0.00001 -0.00018 -0.00004 -0.00021 -2.82437 D132 1.39097 -0.00002 -0.00010 -0.00002 -0.00012 1.39085 D133 1.14720 0.00002 -0.00003 0.00009 0.00006 1.14726 D134 -3.05311 0.00001 0.00000 0.00004 0.00004 -3.05307 D135 -0.98038 0.00000 -0.00002 0.00006 0.00004 -0.98034 D136 -3.02352 0.00001 -0.00003 0.00011 0.00008 -3.02344 D137 -0.94065 -0.00000 0.00001 0.00006 0.00007 -0.94058 D138 1.13208 -0.00001 -0.00002 0.00008 0.00007 1.13215 D139 -0.90010 0.00001 -0.00003 0.00012 0.00009 -0.90001 D140 1.18277 -0.00000 0.00001 0.00007 0.00008 1.18285 D141 -3.02769 -0.00000 -0.00002 0.00009 0.00008 -3.02761 D142 2.99796 -0.00002 -0.00019 0.00014 -0.00005 2.99791 D143 0.86326 0.00002 -0.00020 0.00015 -0.00004 0.86321 D144 -1.22863 -0.00000 -0.00020 0.00015 -0.00006 -1.22868 D145 -3.02950 -0.00000 0.00006 0.00009 0.00015 -3.02934 D146 1.15696 0.00000 0.00010 0.00010 0.00020 1.15716 D147 -0.94394 0.00000 0.00008 0.00010 0.00018 -0.94375 D148 -0.92693 -0.00000 0.00007 0.00008 0.00015 -0.92678 D149 -3.02365 0.00001 0.00011 0.00008 0.00019 -3.02346 D150 1.15863 0.00000 0.00009 0.00008 0.00018 1.15881 D151 1.19920 0.00000 0.00004 0.00010 0.00014 1.19933 D152 -0.89753 0.00001 0.00007 0.00011 0.00018 -0.89735 D153 -2.99843 0.00000 0.00006 0.00011 0.00017 -2.99826 D154 2.97263 -0.00000 0.00010 -0.00013 -0.00003 2.97261 D155 -1.11834 -0.00000 0.00009 -0.00011 -0.00002 -1.11836 D156 0.89641 -0.00000 0.00009 -0.00013 -0.00004 0.89637 D157 0.91855 -0.00001 0.00001 -0.00011 -0.00010 0.91844 D158 3.11075 -0.00000 0.00000 -0.00010 -0.00009 3.11066 D159 -1.15768 -0.00000 0.00000 -0.00012 -0.00011 -1.15779 D160 -1.18958 0.00000 0.00007 -0.00013 -0.00006 -1.18964 D161 1.00263 0.00000 0.00006 -0.00011 -0.00005 1.00258 D162 3.01738 0.00000 0.00006 -0.00013 -0.00007 3.01731 D163 1.02399 0.00005 0.00066 -0.00003 0.00063 1.02462 D164 3.12643 -0.00001 0.00080 -0.00004 0.00076 3.12719 D165 -1.07875 0.00002 0.00082 -0.00005 0.00077 -1.07798 D166 -1.05437 -0.00000 0.00058 -0.00002 0.00056 -1.05381 D167 3.04635 0.00001 0.00051 0.00002 0.00053 3.04689 D168 1.02685 0.00000 0.00064 -0.00002 0.00062 1.02747 D169 3.11186 -0.00002 0.00034 -0.00004 0.00030 3.11216 D170 0.92940 -0.00001 0.00027 0.00001 0.00028 0.92967 D171 -1.09010 -0.00001 0.00040 -0.00003 0.00036 -1.08974 D172 0.96940 -0.00001 0.00049 -0.00001 0.00048 0.96988 D173 -1.21307 0.00000 0.00043 0.00003 0.00045 -1.21261 D174 3.05062 -0.00000 0.00055 -0.00001 0.00054 3.05116 D175 -2.94441 -0.00003 0.00023 -0.00004 0.00019 -2.94422 D176 -0.84524 0.00004 0.00056 -0.00004 0.00052 -0.84472 D177 1.27991 -0.00000 0.00037 -0.00006 0.00030 1.28021 D178 -1.48807 0.00000 0.00042 -0.00005 0.00036 -1.48771 D179 2.75384 -0.00000 0.00042 -0.00003 0.00038 2.75422 D180 0.68409 -0.00000 0.00043 -0.00007 0.00036 0.68446 D181 -2.37255 0.00000 -0.00031 0.00017 -0.00014 -2.37269 D182 -0.25871 0.00001 -0.00025 0.00012 -0.00013 -0.25884 D183 1.82489 0.00002 -0.00029 0.00013 -0.00016 1.82473 D184 0.98897 0.00001 -0.00008 0.00002 -0.00006 0.98891 D185 -3.12480 -0.00003 -0.00010 -0.00001 -0.00010 -3.12490 D186 -1.08579 -0.00000 -0.00012 0.00002 -0.00009 -1.08589 D187 0.90698 -0.00000 -0.00010 0.00006 -0.00004 0.90694 D188 3.01886 -0.00000 -0.00014 0.00007 -0.00007 3.01879 D189 -1.23537 0.00000 -0.00009 0.00005 -0.00004 -1.23541 D190 -1.22529 0.00000 -0.00009 0.00007 -0.00001 -1.22531 D191 0.88659 0.00000 -0.00013 0.00008 -0.00005 0.88655 D192 2.91555 0.00001 -0.00008 0.00006 -0.00001 2.91553 D193 3.00753 -0.00001 -0.00007 0.00005 -0.00002 3.00750 D194 -1.16377 -0.00001 -0.00011 0.00005 -0.00006 -1.16383 D195 0.86518 -0.00000 -0.00006 0.00004 -0.00002 0.86516 D196 -0.91024 0.00000 -0.00007 0.00008 0.00001 -0.91024 D197 -3.09927 0.00000 -0.00008 0.00010 0.00002 -3.09925 D198 1.13392 0.00000 -0.00006 0.00007 0.00001 1.13393 D199 -3.10815 -0.00000 -0.00005 0.00007 0.00002 -3.10813 D200 0.98601 -0.00000 -0.00005 0.00009 0.00003 0.98604 D201 -1.06399 -0.00000 -0.00004 0.00006 0.00002 -1.06397 D202 1.15509 0.00000 -0.00008 0.00010 0.00002 1.15511 D203 -1.03394 0.00000 -0.00008 0.00012 0.00004 -1.03390 D204 -3.08394 0.00000 -0.00007 0.00010 0.00003 -3.08391 D205 -1.45407 0.00000 -0.00071 0.00040 -0.00032 -1.45438 D206 0.72263 0.00000 -0.00072 0.00044 -0.00029 0.72235 D207 2.78393 0.00000 -0.00070 0.00040 -0.00030 2.78364 D208 -1.00119 -0.00001 -0.00043 0.00004 -0.00039 -1.00158 D209 3.07299 -0.00003 -0.00038 0.00002 -0.00036 3.07263 D210 1.03369 -0.00002 -0.00043 0.00005 -0.00038 1.03332 D211 -3.06500 0.00001 -0.00055 0.00005 -0.00050 -3.06550 D212 1.00918 -0.00002 -0.00050 0.00003 -0.00047 1.00870 D213 -1.03012 0.00000 -0.00055 0.00006 -0.00049 -1.03061 D214 1.11025 0.00001 -0.00051 0.00005 -0.00046 1.10979 D215 -1.09876 -0.00001 -0.00047 0.00003 -0.00044 -1.09920 D216 -3.13806 0.00000 -0.00051 0.00006 -0.00045 -3.13851 D217 1.29309 0.00004 0.00076 -0.00008 0.00068 1.29377 D218 -0.82059 0.00003 0.00073 -0.00006 0.00067 -0.81992 D219 -2.89024 0.00003 0.00073 -0.00008 0.00065 -2.88959 D220 -2.90417 -0.00002 0.00077 -0.00009 0.00068 -2.90348 D221 1.26534 -0.00003 0.00074 -0.00007 0.00067 1.26601 D222 -0.80431 -0.00002 0.00074 -0.00009 0.00065 -0.80366 D223 -0.79520 -0.00000 0.00070 -0.00007 0.00063 -0.79458 D224 -2.90889 -0.00001 0.00067 -0.00005 0.00062 -2.90827 D225 1.30465 -0.00000 0.00067 -0.00007 0.00060 1.30525 D226 1.05475 -0.00001 -0.00023 -0.00002 -0.00025 1.05450 D227 -3.00946 0.00003 -0.00036 0.00002 -0.00034 -3.00980 D228 -0.96595 0.00002 -0.00022 -0.00004 -0.00026 -0.96622 D229 -3.07241 -0.00006 -0.00032 -0.00004 -0.00036 -3.07277 D230 -0.85344 -0.00002 -0.00044 -0.00001 -0.00045 -0.85388 D231 1.19007 -0.00004 -0.00031 -0.00007 -0.00037 1.18970 D232 -1.01484 -0.00002 -0.00040 -0.00003 -0.00043 -1.01527 D233 1.20413 0.00002 -0.00052 0.00001 -0.00052 1.20361 D234 -3.03555 0.00000 -0.00039 -0.00005 -0.00045 -3.03599 D235 1.83813 -0.00002 -0.00231 0.00034 -0.00197 1.83616 D236 -0.30444 0.00003 -0.00241 0.00039 -0.00202 -0.30647 D237 -2.39825 -0.00001 -0.00233 0.00038 -0.00194 -2.40019 D238 -1.00582 -0.00000 0.00000 -0.00005 -0.00005 -1.00586 D239 1.08128 -0.00000 -0.00001 -0.00005 -0.00007 1.08122 D240 -3.09685 -0.00000 -0.00001 -0.00006 -0.00007 -3.09691 D241 3.03666 0.00000 -0.00002 0.00011 0.00009 3.03675 D242 0.96967 0.00000 -0.00001 0.00012 0.00011 0.96978 D243 -1.13860 -0.00000 -0.00005 0.00012 0.00007 -1.13852 D244 0.94295 0.00000 0.00006 -0.00001 0.00005 0.94300 D245 -1.21790 0.00000 0.00005 0.00001 0.00006 -1.21784 D246 2.98188 -0.00000 0.00007 -0.00001 0.00006 2.98195 D247 -3.13184 0.00000 0.00008 -0.00005 0.00003 -3.13181 D248 0.99050 0.00000 0.00008 -0.00003 0.00004 0.99054 D249 -1.09290 -0.00000 0.00009 -0.00005 0.00005 -1.09286 D250 -1.11687 0.00000 0.00007 -0.00002 0.00005 -1.11682 D251 3.00547 0.00000 0.00006 0.00000 0.00006 3.00553 D252 0.92207 -0.00000 0.00008 -0.00002 0.00007 0.92213 D253 1.26294 0.00000 0.00017 -0.00013 0.00004 1.26298 D254 -0.91499 -0.00000 0.00018 -0.00012 0.00006 -0.91493 D255 -2.94314 0.00000 0.00016 -0.00012 0.00004 -2.94310 D256 1.55834 0.00004 0.00042 -0.00006 0.00036 1.55870 D257 -0.59791 0.00001 0.00057 -0.00012 0.00044 -0.59746 D258 -2.66986 0.00001 0.00045 -0.00008 0.00037 -2.66949 D259 -2.99296 -0.00000 -0.00061 -0.00018 -0.00080 -2.99375 D260 -0.89788 0.00001 -0.00056 -0.00020 -0.00076 -0.89864 D261 1.21363 -0.00001 -0.00058 -0.00020 -0.00077 1.21286 D262 1.12527 0.00001 0.00016 0.00023 0.00039 1.12566 D263 -3.00701 -0.00000 0.00015 0.00021 0.00036 -3.00665 D264 -0.92646 0.00000 0.00014 0.00024 0.00038 -0.92608 Item Value Threshold Converged? Maximum Force 0.000846 0.002500 YES RMS Force 0.000083 0.001667 YES Maximum Displacement 0.008583 0.010000 YES RMS Displacement 0.002463 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5524 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.4367 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5367 -DE/DX = 0.0 ! ! R4 R(1,46) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4398 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5312 -DE/DX = 0.0001 ! ! R7 R(2,47) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3937 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.5286 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4319 -DE/DX = 0.0 ! ! R11 R(4,48) 1.0966 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4034 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4203 -DE/DX = 0.0 ! ! R14 R(6,49) 1.0958 -DE/DX = 0.0 ! ! R15 R(6,50) 1.0982 -DE/DX = 0.0 ! ! R16 R(7,12) 1.4289 -DE/DX = 0.0 ! ! R17 R(7,13) 1.5555 -DE/DX = 0.0 ! ! R18 R(7,51) 1.1028 -DE/DX = 0.0 ! ! R19 R(8,10) 1.5227 -DE/DX = -0.0001 ! ! R20 R(8,14) 1.4255 -DE/DX = 0.0 ! ! R21 R(8,52) 1.0947 -DE/DX = 0.0 ! ! R22 R(9,53) 0.9736 -DE/DX = 0.0 ! ! R23 R(10,15) 1.4222 -DE/DX = 0.0 ! ! R24 R(10,54) 1.0916 -DE/DX = 0.0 ! ! R25 R(11,16) 1.3986 -DE/DX = 0.0001 ! ! R26 R(12,17) 1.4372 -DE/DX = 0.0001 ! ! R27 R(13,18) 1.5294 -DE/DX = -0.0001 ! ! R28 R(13,19) 1.4242 -DE/DX = 0.0 ! ! R29 R(13,55) 1.0962 -DE/DX = 0.0 ! ! R30 R(14,56) 0.9736 -DE/DX = 0.0 ! ! R31 R(15,20) 1.4364 -DE/DX = 0.0 ! ! R32 R(16,21) 1.4187 -DE/DX = 0.0 ! ! R33 R(16,22) 1.5372 -DE/DX = 0.0 ! ! R34 R(16,57) 1.0959 -DE/DX = 0.0 ! ! R35 R(17,23) 1.5406 -DE/DX = 0.0 ! ! R36 R(17,24) 1.5271 -DE/DX = 0.0 ! ! R37 R(17,58) 1.0966 -DE/DX = 0.0 ! ! R38 R(18,23) 1.5243 -DE/DX = 0.0 ! ! R39 R(18,25) 1.4191 -DE/DX = 0.0 ! ! R40 R(18,59) 1.1019 -DE/DX = 0.0 ! ! R41 R(19,60) 0.9713 -DE/DX = 0.0 ! ! R42 R(20,26) 1.5421 -DE/DX = 0.0 ! ! R43 R(20,27) 1.538 -DE/DX = 0.0 ! ! R44 R(20,61) 1.0956 -DE/DX = 0.0 ! ! R45 R(21,28) 1.4417 -DE/DX = 0.0 ! ! R46 R(22,29) 1.5257 -DE/DX = -0.0001 ! ! R47 R(22,30) 1.4124 -DE/DX = 0.0 ! ! R48 R(22,62) 1.1033 -DE/DX = 0.0 ! ! R49 R(23,31) 1.4301 -DE/DX = 0.0 ! ! R50 R(23,63) 1.1008 -DE/DX = 0.0 ! ! R51 R(24,32) 1.4232 -DE/DX = -0.0001 ! ! R52 R(24,64) 1.0982 -DE/DX = 0.0 ! ! R53 R(24,65) 1.1022 -DE/DX = 0.0 ! ! R54 R(25,66) 0.9727 -DE/DX = 0.0 ! ! R55 R(26,33) 1.4401 -DE/DX = 0.0 ! ! R56 R(26,34) 1.5228 -DE/DX = 0.0 ! ! R57 R(26,67) 1.0993 -DE/DX = 0.0 ! ! R58 R(27,35) 1.5381 -DE/DX = 0.0 ! ! R59 R(27,36) 1.4244 -DE/DX = 0.0 ! ! R60 R(27,68) 1.0963 -DE/DX = 0.0 ! ! R61 R(28,37) 1.5483 -DE/DX = 0.0 ! ! R62 R(28,38) 1.5157 -DE/DX = 0.0 ! ! R63 R(28,69) 1.0968 -DE/DX = 0.0 ! ! R64 R(29,37) 1.5291 -DE/DX = 0.0 ! ! R65 R(29,39) 1.4458 -DE/DX = 0.0 ! ! R66 R(29,70) 1.0939 -DE/DX = 0.0 ! ! R67 R(30,71) 0.972 -DE/DX = 0.0 ! ! R68 R(31,72) 0.9683 -DE/DX = 0.0 ! ! R69 R(32,73) 0.9782 -DE/DX = 0.0 ! ! R70 R(33,40) 1.4013 -DE/DX = 0.0 ! ! R71 R(34,41) 1.4161 -DE/DX = 0.0 ! ! R72 R(34,74) 1.1012 -DE/DX = 0.0 ! ! R73 R(34,75) 1.0991 -DE/DX = 0.0 ! ! R74 R(35,40) 1.5332 -DE/DX = 0.0 ! ! R75 R(35,42) 1.4137 -DE/DX = 0.0 ! ! R76 R(35,76) 1.0984 -DE/DX = 0.0 ! ! R77 R(36,77) 0.971 -DE/DX = 0.0 ! ! R78 R(37,43) 1.413 -DE/DX = 0.0 ! ! R79 R(37,78) 1.1022 -DE/DX = 0.0 ! ! R80 R(38,44) 1.4324 -DE/DX = 0.0 ! ! R81 R(38,79) 1.0995 -DE/DX = 0.0 ! ! R82 R(38,80) 1.0965 -DE/DX = 0.0 ! ! R83 R(39,81) 0.9723 -DE/DX = 0.0 ! ! R84 R(40,45) 1.4218 -DE/DX = 0.0 ! ! R85 R(40,82) 1.0965 -DE/DX = 0.0 ! ! R86 R(41,83) 0.9791 -DE/DX = 0.0 ! ! R87 R(42,84) 0.9725 -DE/DX = 0.0 ! ! R88 R(43,85) 0.9808 -DE/DX = 0.0 ! ! R89 R(44,86) 0.9686 -DE/DX = 0.0 ! ! R90 R(45,87) 0.9702 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.8926 -DE/DX = 0.0003 ! ! A2 A(2,1,4) 113.5672 -DE/DX = -0.0001 ! ! A3 A(2,1,46) 110.4554 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 111.5149 -DE/DX = -0.0002 ! ! A5 A(3,1,46) 109.4805 -DE/DX = 0.0 ! ! A6 A(4,1,46) 107.8801 -DE/DX = 0.0 ! ! A7 A(1,2,5) 115.0647 -DE/DX = 0.0 ! ! A8 A(1,2,6) 113.3101 -DE/DX = 0.0005 ! ! A9 A(1,2,47) 108.0523 -DE/DX = -0.0001 ! ! A10 A(5,2,6) 101.3905 -DE/DX = -0.0003 ! ! A11 A(5,2,47) 109.1702 -DE/DX = 0.0 ! ! A12 A(6,2,47) 109.6523 -DE/DX = -0.0001 ! ! A13 A(1,3,7) 118.4334 -DE/DX = -0.0004 ! ! A14 A(1,4,8) 114.1007 -DE/DX = 0.0001 ! ! A15 A(1,4,9) 108.448 -DE/DX = 0.0 ! ! A16 A(1,4,48) 107.0647 -DE/DX = 0.0 ! ! A17 A(8,4,9) 108.7868 -DE/DX = -0.0001 ! ! A18 A(8,4,48) 108.1201 -DE/DX = 0.0 ! ! A19 A(9,4,48) 110.2961 -DE/DX = 0.0 ! ! A20 A(2,5,10) 118.2345 -DE/DX = 0.0 ! ! A21 A(2,6,11) 112.1823 -DE/DX = 0.0008 ! ! A22 A(2,6,49) 107.8728 -DE/DX = -0.0002 ! ! A23 A(2,6,50) 108.8101 -DE/DX = -0.0002 ! ! A24 A(11,6,49) 111.0962 -DE/DX = -0.0003 ! ! A25 A(11,6,50) 108.5314 -DE/DX = -0.0002 ! ! A26 A(49,6,50) 108.2528 -DE/DX = 0.0001 ! ! A27 A(3,7,12) 104.7035 -DE/DX = 0.0003 ! ! A28 A(3,7,13) 113.4013 -DE/DX = -0.0003 ! ! A29 A(3,7,51) 110.0687 -DE/DX = 0.0001 ! ! A30 A(12,7,13) 110.8905 -DE/DX = 0.0 ! ! A31 A(12,7,51) 109.7808 -DE/DX = 0.0 ! ! A32 A(13,7,51) 107.9641 -DE/DX = 0.0 ! ! A33 A(4,8,10) 110.1741 -DE/DX = 0.0 ! ! A34 A(4,8,14) 109.4116 -DE/DX = 0.0 ! ! A35 A(4,8,52) 109.6711 -DE/DX = 0.0 ! ! A36 A(10,8,14) 112.9212 -DE/DX = 0.0 ! ! A37 A(10,8,52) 108.249 -DE/DX = 0.0 ! ! A38 A(14,8,52) 106.3052 -DE/DX = 0.0 ! ! A39 A(4,9,53) 104.8506 -DE/DX = 0.0 ! ! A40 A(5,10,8) 109.196 -DE/DX = 0.0 ! ! A41 A(5,10,15) 114.2364 -DE/DX = 0.0 ! ! A42 A(5,10,54) 105.4852 -DE/DX = 0.0 ! ! A43 A(8,10,15) 105.7471 -DE/DX = 0.0 ! ! A44 A(8,10,54) 112.2742 -DE/DX = 0.0 ! ! A45 A(15,10,54) 110.0468 -DE/DX = 0.0 ! ! A46 A(6,11,16) 116.7806 -DE/DX = -0.0008 ! ! A47 A(7,12,17) 115.3926 -DE/DX = -0.0001 ! ! A48 A(7,13,18) 110.2672 -DE/DX = 0.0001 ! ! A49 A(7,13,19) 110.3206 -DE/DX = 0.0 ! ! A50 A(7,13,55) 106.9718 -DE/DX = 0.0 ! ! A51 A(18,13,19) 110.8339 -DE/DX = 0.0 ! ! A52 A(18,13,55) 108.0849 -DE/DX = 0.0 ! ! A53 A(19,13,55) 110.263 -DE/DX = 0.0 ! ! A54 A(8,14,56) 105.3083 -DE/DX = 0.0 ! ! A55 A(10,15,20) 117.2916 -DE/DX = 0.0 ! ! A56 A(11,16,21) 113.0041 -DE/DX = 0.0 ! ! A57 A(11,16,22) 107.9227 -DE/DX = 0.0002 ! ! A58 A(11,16,57) 110.8665 -DE/DX = -0.0001 ! ! A59 A(21,16,22) 109.9744 -DE/DX = -0.0001 ! ! A60 A(21,16,57) 104.7324 -DE/DX = 0.0 ! ! A61 A(22,16,57) 110.3397 -DE/DX = -0.0001 ! ! A62 A(12,17,23) 112.4868 -DE/DX = 0.0 ! ! A63 A(12,17,24) 110.5943 -DE/DX = 0.0001 ! ! A64 A(12,17,58) 105.6712 -DE/DX = 0.0 ! ! A65 A(23,17,24) 114.5132 -DE/DX = -0.0001 ! ! A66 A(23,17,58) 105.8729 -DE/DX = 0.0 ! ! A67 A(24,17,58) 107.0394 -DE/DX = 0.0 ! ! A68 A(13,18,23) 110.5697 -DE/DX = 0.0 ! ! A69 A(13,18,25) 108.3438 -DE/DX = 0.0 ! ! A70 A(13,18,59) 107.728 -DE/DX = 0.0 ! ! A71 A(23,18,25) 112.1368 -DE/DX = 0.0 ! ! A72 A(23,18,59) 107.4272 -DE/DX = 0.0 ! ! A73 A(25,18,59) 110.5517 -DE/DX = 0.0 ! ! A74 A(13,19,60) 105.6207 -DE/DX = 0.0 ! ! A75 A(15,20,26) 106.1801 -DE/DX = 0.0 ! ! A76 A(15,20,27) 110.7983 -DE/DX = 0.0 ! ! A77 A(15,20,61) 109.4565 -DE/DX = 0.0 ! ! A78 A(26,20,27) 110.9595 -DE/DX = 0.0 ! ! A79 A(26,20,61) 108.788 -DE/DX = 0.0 ! ! A80 A(27,20,61) 110.5421 -DE/DX = 0.0 ! ! A81 A(16,21,28) 115.3912 -DE/DX = 0.0 ! ! A82 A(16,22,29) 108.0748 -DE/DX = 0.0001 ! ! A83 A(16,22,30) 109.842 -DE/DX = 0.0 ! ! A84 A(16,22,62) 107.073 -DE/DX = 0.0 ! ! A85 A(29,22,30) 112.2626 -DE/DX = 0.0 ! ! A86 A(29,22,62) 108.8361 -DE/DX = 0.0 ! ! A87 A(30,22,62) 110.5835 -DE/DX = 0.0 ! ! A88 A(17,23,18) 107.5045 -DE/DX = 0.0 ! ! A89 A(17,23,31) 111.1404 -DE/DX = 0.0 ! ! A90 A(17,23,63) 112.0083 -DE/DX = 0.0 ! ! A91 A(18,23,31) 106.7684 -DE/DX = 0.0 ! ! A92 A(18,23,63) 109.4922 -DE/DX = 0.0 ! ! A93 A(31,23,63) 109.7545 -DE/DX = 0.0 ! ! A94 A(17,24,32) 108.1897 -DE/DX = -0.0001 ! ! A95 A(17,24,64) 109.8376 -DE/DX = 0.0 ! ! A96 A(17,24,65) 109.808 -DE/DX = 0.0 ! ! A97 A(32,24,64) 111.8644 -DE/DX = 0.0 ! ! A98 A(32,24,65) 109.2417 -DE/DX = 0.0 ! ! A99 A(64,24,65) 107.8883 -DE/DX = 0.0 ! ! A100 A(18,25,66) 105.6307 -DE/DX = 0.0 ! ! A101 A(20,26,33) 110.4428 -DE/DX = 0.0 ! ! A102 A(20,26,34) 113.8673 -DE/DX = 0.0 ! ! A103 A(20,26,67) 108.1979 -DE/DX = 0.0 ! ! A104 A(33,26,34) 106.7892 -DE/DX = 0.0 ! ! A105 A(33,26,67) 109.2184 -DE/DX = 0.0 ! ! A106 A(34,26,67) 108.2339 -DE/DX = 0.0 ! ! A107 A(20,27,35) 110.2507 -DE/DX = 0.0 ! ! A108 A(20,27,36) 112.453 -DE/DX = 0.0 ! ! A109 A(20,27,68) 107.9658 -DE/DX = 0.0 ! ! A110 A(35,27,36) 111.8758 -DE/DX = 0.0 ! ! A111 A(35,27,68) 108.9862 -DE/DX = 0.0 ! ! A112 A(36,27,68) 105.0579 -DE/DX = 0.0 ! ! A113 A(21,28,37) 109.44 -DE/DX = 0.0 ! ! A114 A(21,28,38) 107.3376 -DE/DX = 0.0 ! ! A115 A(21,28,69) 110.2853 -DE/DX = 0.0 ! ! A116 A(37,28,38) 110.9255 -DE/DX = 0.0 ! ! A117 A(37,28,69) 109.4654 -DE/DX = 0.0 ! ! A118 A(38,28,69) 109.3657 -DE/DX = 0.0 ! ! A119 A(22,29,37) 109.1549 -DE/DX = 0.0 ! ! A120 A(22,29,39) 110.5487 -DE/DX = 0.0 ! ! A121 A(22,29,70) 108.4417 -DE/DX = 0.0 ! ! A122 A(37,29,39) 113.1261 -DE/DX = 0.0 ! ! A123 A(37,29,70) 109.5118 -DE/DX = 0.0 ! ! A124 A(39,29,70) 105.9203 -DE/DX = 0.0 ! ! A125 A(22,30,71) 105.5884 -DE/DX = 0.0 ! ! A126 A(23,31,72) 108.9411 -DE/DX = 0.0 ! ! A127 A(24,32,73) 111.9355 -DE/DX = 0.0 ! ! A128 A(26,33,40) 115.6165 -DE/DX = 0.0 ! ! A129 A(26,34,41) 109.2607 -DE/DX = 0.0 ! ! A130 A(26,34,74) 107.3054 -DE/DX = 0.0 ! ! A131 A(26,34,75) 108.8586 -DE/DX = 0.0 ! ! A132 A(41,34,74) 111.4757 -DE/DX = 0.0 ! ! A133 A(41,34,75) 112.1246 -DE/DX = 0.0 ! ! A134 A(74,34,75) 107.6652 -DE/DX = 0.0 ! ! A135 A(27,35,40) 110.1439 -DE/DX = 0.0 ! ! A136 A(27,35,42) 113.2883 -DE/DX = 0.0 ! ! A137 A(27,35,76) 108.6367 -DE/DX = 0.0 ! ! A138 A(40,35,42) 111.3249 -DE/DX = 0.0 ! ! A139 A(40,35,76) 107.1877 -DE/DX = 0.0 ! ! A140 A(42,35,76) 105.9592 -DE/DX = 0.0 ! ! A141 A(27,36,77) 108.0746 -DE/DX = 0.0 ! ! A142 A(28,37,29) 107.5341 -DE/DX = 0.0 ! ! A143 A(28,37,43) 114.2116 -DE/DX = 0.0 ! ! A144 A(28,37,78) 107.3011 -DE/DX = 0.0 ! ! A145 A(29,37,43) 113.2382 -DE/DX = 0.0 ! ! A146 A(29,37,78) 108.5359 -DE/DX = 0.0 ! ! A147 A(43,37,78) 105.7377 -DE/DX = 0.0 ! ! A148 A(28,38,44) 109.4101 -DE/DX = 0.0 ! ! A149 A(28,38,79) 108.9284 -DE/DX = 0.0 ! ! A150 A(28,38,80) 108.2168 -DE/DX = 0.0 ! ! A151 A(44,38,79) 110.6767 -DE/DX = 0.0 ! ! A152 A(44,38,80) 110.3826 -DE/DX = 0.0 ! ! A153 A(79,38,80) 109.1751 -DE/DX = 0.0 ! ! A154 A(29,39,81) 107.6575 -DE/DX = 0.0 ! ! A155 A(33,40,35) 112.2351 -DE/DX = 0.0 ! ! A156 A(33,40,45) 113.1379 -DE/DX = 0.0 ! ! A157 A(33,40,82) 105.1505 -DE/DX = 0.0 ! ! A158 A(35,40,45) 105.7539 -DE/DX = 0.0 ! ! A159 A(35,40,82) 110.1957 -DE/DX = 0.0 ! ! A160 A(45,40,82) 110.4428 -DE/DX = 0.0 ! ! A161 A(34,41,83) 108.0449 -DE/DX = 0.0 ! ! A162 A(35,42,84) 105.9648 -DE/DX = 0.0 ! ! A163 A(37,43,85) 109.2769 -DE/DX = 0.0 ! ! A164 A(38,44,86) 108.3936 -DE/DX = 0.0 ! ! A165 A(40,45,87) 107.7848 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -151.9506 -DE/DX = 0.0002 ! ! D2 D(3,1,2,6) 92.0146 -DE/DX = 0.0003 ! ! D3 D(3,1,2,47) -29.6939 -DE/DX = 0.0001 ! ! D4 D(4,1,2,5) -30.614 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -146.6488 -DE/DX = 0.0002 ! ! D6 D(4,1,2,47) 91.6427 -DE/DX = 0.0 ! ! D7 D(46,1,2,5) 90.7325 -DE/DX = 0.0 ! ! D8 D(46,1,2,6) -25.3023 -DE/DX = 0.0001 ! ! D9 D(46,1,2,47) -147.0108 -DE/DX = -0.0001 ! ! D10 D(2,1,3,7) -168.4956 -DE/DX = -0.0003 ! ! D11 D(4,1,3,7) 68.8055 -DE/DX = -0.0003 ! ! D12 D(46,1,3,7) -50.5027 -DE/DX = -0.0001 ! ! D13 D(2,1,4,8) 35.7143 -DE/DX = 0.0 ! ! D14 D(2,1,4,9) 157.1229 -DE/DX = 0.0 ! ! D15 D(2,1,4,48) -83.871 -DE/DX = 0.0 ! ! D16 D(3,1,4,8) 152.6846 -DE/DX = 0.0002 ! ! D17 D(3,1,4,9) -85.9067 -DE/DX = 0.0001 ! ! D18 D(3,1,4,48) 33.0994 -DE/DX = 0.0001 ! ! D19 D(46,1,4,8) -87.0616 -DE/DX = 0.0 ! ! D20 D(46,1,4,9) 34.3471 -DE/DX = 0.0 ! ! D21 D(46,1,4,48) 153.3532 -DE/DX = 0.0 ! ! D22 D(1,2,5,10) 44.4301 -DE/DX = 0.0 ! ! D23 D(6,2,5,10) 167.103 -DE/DX = 0.0003 ! ! D24 D(47,2,5,10) -77.2231 -DE/DX = 0.0001 ! ! D25 D(1,2,6,11) -53.5466 -DE/DX = -0.0002 ! ! D26 D(1,2,6,49) -176.2231 -DE/DX = -0.0002 ! ! D27 D(1,2,6,50) 66.551 -DE/DX = 0.0 ! ! D28 D(5,2,6,11) -177.4206 -DE/DX = -0.0001 ! ! D29 D(5,2,6,49) 59.903 -DE/DX = -0.0001 ! ! D30 D(5,2,6,50) -57.3229 -DE/DX = 0.0 ! ! D31 D(47,2,6,11) 67.2618 -DE/DX = 0.0 ! ! D32 D(47,2,6,49) -55.4147 -DE/DX = 0.0 ! ! D33 D(47,2,6,50) -172.6406 -DE/DX = 0.0001 ! ! D34 D(1,3,7,12) 146.2921 -DE/DX = 0.0001 ! ! D35 D(1,3,7,13) -92.6931 -DE/DX = 0.0001 ! ! D36 D(1,3,7,51) 28.3639 -DE/DX = 0.0 ! ! D37 D(1,4,8,10) -50.4767 -DE/DX = 0.0 ! ! D38 D(1,4,8,14) -175.1851 -DE/DX = 0.0 ! ! D39 D(1,4,8,52) 68.5774 -DE/DX = 0.0 ! ! D40 D(9,4,8,10) -171.6978 -DE/DX = 0.0 ! ! D41 D(9,4,8,14) 63.5939 -DE/DX = 0.0 ! ! D42 D(9,4,8,52) -52.6437 -DE/DX = 0.0 ! ! D43 D(48,4,8,10) 68.5118 -DE/DX = 0.0 ! ! D44 D(48,4,8,14) -56.1965 -DE/DX = 0.0 ! ! D45 D(48,4,8,52) -172.4341 -DE/DX = 0.0 ! ! D46 D(1,4,9,53) -172.8594 -DE/DX = 0.0 ! ! D47 D(8,4,9,53) -48.2372 -DE/DX = 0.0 ! ! D48 D(48,4,9,53) 70.1915 -DE/DX = 0.0 ! ! D49 D(2,5,10,8) -59.0631 -DE/DX = 0.0 ! ! D50 D(2,5,10,15) 59.0934 -DE/DX = 0.0 ! ! D51 D(2,5,10,54) -179.9223 -DE/DX = 0.0 ! ! D52 D(2,6,11,16) -127.097 -DE/DX = -0.0001 ! ! D53 D(49,6,11,16) -6.2635 -DE/DX = 0.0001 ! ! D54 D(50,6,11,16) 112.6434 -DE/DX = -0.0002 ! ! D55 D(3,7,12,17) -174.1403 -DE/DX = -0.0002 ! ! D56 D(13,7,12,17) 63.199 -DE/DX = 0.0 ! ! D57 D(51,7,12,17) -56.0161 -DE/DX = 0.0 ! ! D58 D(3,7,13,18) -148.3913 -DE/DX = -0.0001 ! ! D59 D(3,7,13,19) -25.6368 -DE/DX = -0.0001 ! ! D60 D(3,7,13,55) 94.3069 -DE/DX = -0.0001 ! ! D61 D(12,7,13,18) -30.9266 -DE/DX = 0.0 ! ! D62 D(12,7,13,19) 91.8278 -DE/DX = 0.0 ! ! D63 D(12,7,13,55) -148.2284 -DE/DX = 0.0 ! ! D64 D(51,7,13,18) 89.3747 -DE/DX = 0.0 ! ! D65 D(51,7,13,19) -147.8709 -DE/DX = 0.0 ! ! D66 D(51,7,13,55) -27.9271 -DE/DX = 0.0 ! ! D67 D(4,8,10,5) 60.2205 -DE/DX = 0.0 ! ! D68 D(4,8,10,15) -63.1322 -DE/DX = 0.0 ! ! D69 D(4,8,10,54) 176.8431 -DE/DX = 0.0 ! ! D70 D(14,8,10,5) -177.1101 -DE/DX = 0.0 ! ! D71 D(14,8,10,15) 59.5372 -DE/DX = 0.0 ! ! D72 D(14,8,10,54) -60.4874 -DE/DX = 0.0 ! ! D73 D(52,8,10,5) -59.6977 -DE/DX = 0.0 ! ! D74 D(52,8,10,15) 176.9496 -DE/DX = 0.0 ! ! D75 D(52,8,10,54) 56.925 -DE/DX = 0.0 ! ! D76 D(4,8,14,56) 79.156 -DE/DX = 0.0 ! ! D77 D(10,8,14,56) -43.938 -DE/DX = 0.0 ! ! D78 D(52,8,14,56) -162.4884 -DE/DX = 0.0 ! ! D79 D(5,10,15,20) 65.4492 -DE/DX = 0.0 ! ! D80 D(8,10,15,20) -174.4461 -DE/DX = 0.0 ! ! D81 D(54,10,15,20) -52.9721 -DE/DX = 0.0 ! ! D82 D(6,11,16,21) 88.4785 -DE/DX = 0.0001 ! ! D83 D(6,11,16,22) -149.6948 -DE/DX = 0.0002 ! ! D84 D(6,11,16,57) -28.7479 -DE/DX = 0.0001 ! ! D85 D(7,12,17,23) -26.2811 -DE/DX = 0.0 ! ! D86 D(7,12,17,24) 103.157 -DE/DX = 0.0 ! ! D87 D(7,12,17,58) -141.3413 -DE/DX = 0.0 ! ! D88 D(7,13,18,23) -30.6542 -DE/DX = 0.0 ! ! D89 D(7,13,18,25) -153.9153 -DE/DX = 0.0 ! ! D90 D(7,13,18,59) 86.4624 -DE/DX = 0.0 ! ! D91 D(19,13,18,23) -153.1074 -DE/DX = 0.0 ! ! D92 D(19,13,18,25) 83.6316 -DE/DX = 0.0 ! ! D93 D(19,13,18,59) -35.9907 -DE/DX = 0.0 ! ! D94 D(55,13,18,23) 85.9562 -DE/DX = 0.0 ! ! D95 D(55,13,18,25) -37.3048 -DE/DX = 0.0 ! ! D96 D(55,13,18,59) -156.9271 -DE/DX = 0.0 ! ! D97 D(7,13,19,60) -179.3866 -DE/DX = 0.0 ! ! D98 D(18,13,19,60) -56.9645 -DE/DX = 0.0 ! ! D99 D(55,13,19,60) 62.6751 -DE/DX = 0.0 ! ! D100 D(10,15,20,26) -152.2759 -DE/DX = 0.0 ! ! D101 D(10,15,20,27) 87.1514 -DE/DX = 0.0 ! ! D102 D(10,15,20,61) -35.0075 -DE/DX = 0.0 ! ! D103 D(11,16,21,28) 62.0465 -DE/DX = 0.0002 ! ! D104 D(22,16,21,28) -58.6192 -DE/DX = 0.0 ! ! D105 D(57,16,21,28) -177.1725 -DE/DX = 0.0001 ! ! D106 D(11,16,22,29) -66.1668 -DE/DX = -0.0001 ! ! D107 D(11,16,22,30) 56.6148 -DE/DX = -0.0001 ! ! D108 D(11,16,22,62) 176.7352 -DE/DX = -0.0001 ! ! D109 D(21,16,22,29) 57.5143 -DE/DX = 0.0 ! ! D110 D(21,16,22,30) -179.7041 -DE/DX = 0.0 ! ! D111 D(21,16,22,62) -59.5836 -DE/DX = 0.0 ! ! D112 D(57,16,22,29) 172.5581 -DE/DX = 0.0 ! ! D113 D(57,16,22,30) -64.6603 -DE/DX = 0.0 ! ! D114 D(57,16,22,62) 55.4601 -DE/DX = 0.0 ! ! D115 D(12,17,23,18) -36.9503 -DE/DX = 0.0 ! ! D116 D(12,17,23,31) -153.4563 -DE/DX = 0.0 ! ! D117 D(12,17,23,63) 83.3717 -DE/DX = 0.0 ! ! D118 D(24,17,23,18) -164.3352 -DE/DX = 0.0 ! ! D119 D(24,17,23,31) 79.1588 -DE/DX = 0.0 ! ! D120 D(24,17,23,63) -44.0132 -DE/DX = 0.0 ! ! D121 D(58,17,23,18) 77.9877 -DE/DX = 0.0 ! ! D122 D(58,17,23,31) -38.5184 -DE/DX = 0.0 ! ! D123 D(58,17,23,63) -161.6903 -DE/DX = 0.0 ! ! D124 D(12,17,24,32) 75.1932 -DE/DX = 0.0 ! ! D125 D(12,17,24,64) -47.1691 -DE/DX = 0.0 ! ! D126 D(12,17,24,65) -165.6597 -DE/DX = 0.0 ! ! D127 D(23,17,24,32) -156.461 -DE/DX = 0.0001 ! ! D128 D(23,17,24,64) 81.1766 -DE/DX = 0.0 ! ! D129 D(23,17,24,65) -37.314 -DE/DX = 0.0 ! ! D130 D(58,17,24,32) -39.4502 -DE/DX = 0.0 ! ! D131 D(58,17,24,64) -161.8126 -DE/DX = 0.0 ! ! D132 D(58,17,24,65) 79.6968 -DE/DX = 0.0 ! ! D133 D(13,18,23,17) 65.7299 -DE/DX = 0.0 ! ! D134 D(13,18,23,31) -174.9302 -DE/DX = 0.0 ! ! D135 D(13,18,23,63) -56.1718 -DE/DX = 0.0 ! ! D136 D(25,18,23,17) -173.235 -DE/DX = 0.0 ! ! D137 D(25,18,23,31) -53.8951 -DE/DX = 0.0 ! ! D138 D(25,18,23,63) 64.8633 -DE/DX = 0.0 ! ! D139 D(59,18,23,17) -51.5721 -DE/DX = 0.0 ! ! D140 D(59,18,23,31) 67.7678 -DE/DX = 0.0 ! ! D141 D(59,18,23,63) -173.4738 -DE/DX = 0.0 ! ! D142 D(13,18,25,66) 171.7707 -DE/DX = 0.0 ! ! D143 D(23,18,25,66) 49.4609 -DE/DX = 0.0 ! ! D144 D(59,18,25,66) -70.3951 -DE/DX = 0.0 ! ! D145 D(15,20,26,33) -173.5773 -DE/DX = 0.0 ! ! D146 D(15,20,26,34) 66.2892 -DE/DX = 0.0 ! ! D147 D(15,20,26,67) -54.0836 -DE/DX = 0.0 ! ! D148 D(27,20,26,33) -53.1089 -DE/DX = 0.0 ! ! D149 D(27,20,26,34) -173.2424 -DE/DX = 0.0 ! ! D150 D(27,20,26,67) 66.3848 -DE/DX = 0.0 ! ! D151 D(61,20,26,33) 68.7089 -DE/DX = 0.0 ! ! D152 D(61,20,26,34) -51.4246 -DE/DX = 0.0 ! ! D153 D(61,20,26,67) -171.7974 -DE/DX = 0.0 ! ! D154 D(15,20,27,35) 170.3194 -DE/DX = 0.0 ! ! D155 D(15,20,27,36) -64.0764 -DE/DX = 0.0 ! ! D156 D(15,20,27,68) 51.3605 -DE/DX = 0.0 ! ! D157 D(26,20,27,35) 52.6288 -DE/DX = 0.0 ! ! D158 D(26,20,27,36) 178.233 -DE/DX = 0.0 ! ! D159 D(26,20,27,68) -66.3301 -DE/DX = 0.0 ! ! D160 D(61,20,27,35) -68.158 -DE/DX = 0.0 ! ! D161 D(61,20,27,36) 57.4462 -DE/DX = 0.0 ! ! D162 D(61,20,27,68) 172.883 -DE/DX = 0.0 ! ! D163 D(16,21,28,37) 58.6702 -DE/DX = 0.0001 ! ! D164 D(16,21,28,38) 179.1315 -DE/DX = 0.0 ! ! D165 D(16,21,28,69) -61.8076 -DE/DX = 0.0 ! ! D166 D(16,22,29,37) -60.4109 -DE/DX = 0.0 ! ! D167 D(16,22,29,39) 174.5431 -DE/DX = 0.0 ! ! D168 D(16,22,29,70) 58.8343 -DE/DX = 0.0 ! ! D169 D(30,22,29,37) 178.2965 -DE/DX = 0.0 ! ! D170 D(30,22,29,39) 53.2504 -DE/DX = 0.0 ! ! D171 D(30,22,29,70) -62.4583 -DE/DX = 0.0 ! ! D172 D(62,22,29,37) 55.5424 -DE/DX = 0.0 ! ! D173 D(62,22,29,39) -69.5036 -DE/DX = 0.0 ! ! D174 D(62,22,29,70) 174.7876 -DE/DX = 0.0 ! ! D175 D(16,22,30,71) -168.7023 -DE/DX = 0.0 ! ! D176 D(29,22,30,71) -48.4287 -DE/DX = 0.0 ! ! D177 D(62,22,30,71) 73.3334 -DE/DX = 0.0 ! ! D178 D(17,23,31,72) -85.2601 -DE/DX = 0.0 ! ! D179 D(18,23,31,72) 157.7832 -DE/DX = 0.0 ! ! D180 D(63,23,31,72) 39.1957 -DE/DX = 0.0 ! ! D181 D(17,24,32,73) -135.9372 -DE/DX = 0.0 ! ! D182 D(64,24,32,73) -14.823 -DE/DX = 0.0 ! ! D183 D(65,24,32,73) 104.5583 -DE/DX = 0.0 ! ! D184 D(20,26,33,40) 56.6636 -DE/DX = 0.0 ! ! D185 D(34,26,33,40) -179.038 -DE/DX = 0.0 ! ! D186 D(67,26,33,40) -62.2113 -DE/DX = 0.0 ! ! D187 D(20,26,34,41) 51.9659 -DE/DX = 0.0 ! ! D188 D(20,26,34,74) 172.9681 -DE/DX = 0.0 ! ! D189 D(20,26,34,75) -70.7815 -DE/DX = 0.0 ! ! D190 D(33,26,34,41) -70.2041 -DE/DX = 0.0 ! ! D191 D(33,26,34,74) 50.7981 -DE/DX = 0.0 ! ! D192 D(33,26,34,75) 167.0485 -DE/DX = 0.0 ! ! D193 D(67,26,34,41) 172.3185 -DE/DX = 0.0 ! ! D194 D(67,26,34,74) -66.6793 -DE/DX = 0.0 ! ! D195 D(67,26,34,75) 49.5711 -DE/DX = 0.0 ! ! D196 D(20,27,35,40) -52.1531 -DE/DX = 0.0 ! ! D197 D(20,27,35,42) -177.5753 -DE/DX = 0.0 ! ! D198 D(20,27,35,76) 64.9687 -DE/DX = 0.0 ! ! D199 D(36,27,35,40) -178.0838 -DE/DX = 0.0 ! ! D200 D(36,27,35,42) 56.494 -DE/DX = 0.0 ! ! D201 D(36,27,35,76) -60.962 -DE/DX = 0.0 ! ! D202 D(68,27,35,40) 66.1816 -DE/DX = 0.0 ! ! D203 D(68,27,35,42) -59.2406 -DE/DX = 0.0 ! ! D204 D(68,27,35,76) -176.6966 -DE/DX = 0.0 ! ! D205 D(20,27,36,77) -83.3119 -DE/DX = 0.0 ! ! D206 D(35,27,36,77) 41.4038 -DE/DX = 0.0 ! ! D207 D(68,27,36,77) 159.5075 -DE/DX = 0.0 ! ! D208 D(21,28,37,29) -57.3638 -DE/DX = 0.0 ! ! D209 D(21,28,37,43) 176.0694 -DE/DX = 0.0 ! ! D210 D(21,28,37,78) 59.2262 -DE/DX = 0.0 ! ! D211 D(38,28,37,29) -175.6116 -DE/DX = 0.0 ! ! D212 D(38,28,37,43) 57.8215 -DE/DX = 0.0 ! ! D213 D(38,28,37,78) -59.0216 -DE/DX = 0.0 ! ! D214 D(69,28,37,29) 63.6127 -DE/DX = 0.0 ! ! D215 D(69,28,37,43) -62.9542 -DE/DX = 0.0 ! ! D216 D(69,28,37,78) -179.7973 -DE/DX = 0.0 ! ! D217 D(21,28,38,44) 74.0885 -DE/DX = 0.0 ! ! D218 D(21,28,38,79) -47.0165 -DE/DX = 0.0 ! ! D219 D(21,28,38,80) -165.5985 -DE/DX = 0.0 ! ! D220 D(37,28,38,44) -166.3965 -DE/DX = 0.0 ! ! D221 D(37,28,38,79) 72.4985 -DE/DX = 0.0 ! ! D222 D(37,28,38,80) -46.0835 -DE/DX = 0.0 ! ! D223 D(69,28,38,44) -45.5619 -DE/DX = 0.0 ! ! D224 D(69,28,38,79) -166.6669 -DE/DX = 0.0 ! ! D225 D(69,28,38,80) 74.7511 -DE/DX = 0.0 ! ! D226 D(22,29,37,28) 60.4329 -DE/DX = 0.0 ! ! D227 D(22,29,37,43) -172.4296 -DE/DX = 0.0 ! ! D228 D(22,29,37,78) -55.3451 -DE/DX = 0.0 ! ! D229 D(39,29,37,28) -176.036 -DE/DX = -0.0001 ! ! D230 D(39,29,37,43) -48.8984 -DE/DX = 0.0 ! ! D231 D(39,29,37,78) 68.186 -DE/DX = 0.0 ! ! D232 D(70,29,37,28) -58.1461 -DE/DX = 0.0 ! ! D233 D(70,29,37,43) 68.9915 -DE/DX = 0.0 ! ! D234 D(70,29,37,78) -173.9241 -DE/DX = 0.0 ! ! D235 D(22,29,39,81) 105.3171 -DE/DX = 0.0 ! ! D236 D(37,29,39,81) -17.4434 -DE/DX = 0.0 ! ! D237 D(70,29,39,81) -137.4097 -DE/DX = 0.0 ! ! D238 D(26,33,40,35) -57.629 -DE/DX = 0.0 ! ! D239 D(26,33,40,45) 61.9529 -DE/DX = 0.0 ! ! D240 D(26,33,40,82) -177.4362 -DE/DX = 0.0 ! ! D241 D(26,34,41,83) 173.9878 -DE/DX = 0.0 ! ! D242 D(74,34,41,83) 55.558 -DE/DX = 0.0 ! ! D243 D(75,34,41,83) -65.2367 -DE/DX = 0.0 ! ! D244 D(27,35,40,33) 54.0272 -DE/DX = 0.0 ! ! D245 D(27,35,40,45) -69.7806 -DE/DX = 0.0 ! ! D246 D(27,35,40,82) 170.8494 -DE/DX = 0.0 ! ! D247 D(42,35,40,33) -179.441 -DE/DX = 0.0 ! ! D248 D(42,35,40,45) 56.7513 -DE/DX = 0.0 ! ! D249 D(42,35,40,82) -62.6187 -DE/DX = 0.0 ! ! D250 D(76,35,40,33) -63.9917 -DE/DX = 0.0 ! ! D251 D(76,35,40,45) 172.2005 -DE/DX = 0.0 ! ! D252 D(76,35,40,82) 52.8306 -DE/DX = 0.0 ! ! D253 D(27,35,42,84) 72.3612 -DE/DX = 0.0 ! ! D254 D(40,35,42,84) -52.425 -DE/DX = 0.0 ! ! D255 D(76,35,42,84) -168.6296 -DE/DX = 0.0 ! ! D256 D(28,37,43,85) 89.2862 -DE/DX = 0.0 ! ! D257 D(29,37,43,85) -34.2576 -DE/DX = 0.0 ! ! D258 D(78,37,43,85) -152.9719 -DE/DX = 0.0 ! ! D259 D(28,38,44,86) -171.4839 -DE/DX = 0.0 ! ! D260 D(79,38,44,86) -51.4446 -DE/DX = 0.0 ! ! D261 D(80,38,44,86) 69.5358 -DE/DX = 0.0 ! ! D262 D(33,40,45,87) 64.4731 -DE/DX = 0.0 ! ! D263 D(35,40,45,87) -172.2888 -DE/DX = 0.0 ! ! D264 D(82,40,45,87) -53.082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086058 0.712696 1.576009 2 6 0 -0.691740 -0.627615 1.483842 3 8 0 0.842777 0.757012 0.355592 4 6 0 -0.824028 1.942584 1.719824 5 8 0 -1.943742 -0.656375 2.194216 6 6 0 0.048432 -1.803218 2.127848 7 6 0 1.840836 1.721410 0.228284 8 6 0 -2.076096 1.697562 2.561833 9 8 0 -0.065826 2.999870 2.317777 10 6 0 -2.799971 0.449242 2.075566 11 8 0 1.367477 -1.948444 1.621696 12 8 0 2.853690 1.093279 -0.560021 13 6 0 1.348814 3.034533 -0.444814 14 8 0 -2.898772 2.861397 2.537256 15 8 0 -3.205699 0.733036 0.742312 16 6 0 1.720185 -3.211285 1.134892 17 6 0 4.064351 1.850068 -0.724660 18 6 0 2.484092 3.679068 -1.241546 19 8 0 0.227969 2.770790 -1.282956 20 6 0 -4.025749 -0.243699 0.081379 21 8 0 1.409863 -3.382444 -0.238800 22 6 0 3.229019 -3.400535 1.359927 23 6 0 3.831823 3.367953 -0.600902 24 6 0 5.167262 1.302305 0.178493 25 8 0 2.238598 5.074559 -1.319746 26 6 0 -3.740380 -0.094748 -1.426708 27 6 0 -5.514035 -0.003466 0.386043 28 6 0 2.090925 -2.489083 -1.142388 29 6 0 3.968408 -2.398148 0.478891 30 8 0 3.533824 -3.236271 2.729230 31 8 0 4.816345 4.102029 -1.333823 32 8 0 5.648431 0.090819 -0.392660 33 8 0 -4.627897 -0.932004 -2.191653 34 6 0 -2.321527 -0.477339 -1.826059 35 6 0 -6.391378 -0.894456 -0.509605 36 8 0 -5.820956 -0.172861 1.766618 37 6 0 3.621124 -2.665844 -0.985953 38 6 0 1.646035 -2.842326 -2.547618 39 8 0 5.389228 -2.441860 0.742765 40 6 0 -5.996320 -0.716534 -1.980362 41 8 0 -2.025498 -1.766528 -1.320450 42 8 0 -7.776706 -0.685352 -0.320463 43 8 0 4.388636 -1.897818 -1.890229 44 8 0 0.308297 -2.374129 -2.755254 45 8 0 -6.417246 0.593814 -2.337351 46 1 0 0.774567 0.699587 2.434494 47 1 0 -0.873158 -0.841564 0.428981 48 1 0 -1.142550 2.227078 0.709802 49 1 0 -0.542945 -2.709162 1.953428 50 1 0 0.107012 -1.633991 3.211354 51 1 0 2.246663 1.979299 1.220727 52 1 0 -1.792430 1.543754 3.607845 53 1 0 -0.714312 3.705343 2.490212 54 1 0 -3.670848 0.210584 2.688950 55 1 0 1.066533 3.721233 0.361721 56 1 0 -3.366707 2.827441 1.684143 57 1 0 1.156761 -3.998828 1.648126 58 1 0 4.382255 1.678778 -1.760123 59 1 0 2.485283 3.229551 -2.247557 60 1 0 -0.014614 3.626928 -1.672383 61 1 0 -3.725384 -1.248063 0.399828 62 1 0 3.480711 -4.421587 1.026300 63 1 0 3.825048 3.700028 0.448597 64 1 0 4.776260 1.149068 1.193173 65 1 0 5.994295 2.028298 0.240414 66 1 0 3.040506 5.460114 -1.712637 67 1 0 -3.904558 0.955941 -1.705031 68 1 0 -5.737673 1.048155 0.171496 69 1 0 1.819087 -1.448828 -0.925518 70 1 0 3.643139 -1.390407 0.753223 71 1 0 4.503362 -3.185192 2.776718 72 1 0 5.599618 4.220016 -0.776824 73 1 0 5.765201 -0.609376 0.280373 74 1 0 -2.273475 -0.454848 -2.925959 75 1 0 -1.627568 0.285675 -1.446221 76 1 0 -6.206142 -1.945183 -0.248588 77 1 0 -5.956427 -1.120183 1.931081 78 1 0 3.854577 -3.718471 -1.214685 79 1 0 1.699784 -3.933074 -2.675148 80 1 0 2.332686 -2.362698 -3.255315 81 1 0 5.813332 -2.902243 -0.001213 82 1 0 -6.503434 -1.464245 -2.601642 83 1 0 -1.149855 -2.034552 -1.667057 84 1 0 -7.974005 0.178489 -0.721246 85 1 0 4.573252 -1.019856 -1.493839 86 1 0 -0.009497 -2.722318 -3.601349 87 1 0 -6.293532 0.694387 -3.294406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0999387 0.0472687 0.0408336 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18037 -19.17439 -19.16795 -19.16264 -19.15957 Alpha occ. eigenvalues -- -19.15830 -19.15788 -19.15566 -19.15515 -19.15411 Alpha occ. eigenvalues -- -19.15162 -19.15154 -19.14881 -19.14874 -19.14697 Alpha occ. eigenvalues -- -19.14545 -19.14375 -19.14363 -19.14293 -19.13865 Alpha occ. eigenvalues -- -19.11554 -10.28963 -10.28734 -10.28355 -10.27636 Alpha occ. eigenvalues -- -10.25413 -10.24789 -10.24661 -10.24186 -10.24153 Alpha occ. eigenvalues -- -10.24084 -10.23850 -10.23755 -10.23736 -10.23417 Alpha occ. eigenvalues -- -10.23380 -10.23328 -10.23302 -10.23094 -10.23058 Alpha occ. eigenvalues -- -10.23054 -10.22937 -10.22743 -10.22495 -10.21324 Alpha occ. eigenvalues -- -1.07675 -1.07454 -1.07022 -1.06859 -1.05186 Alpha occ. eigenvalues -- -1.05045 -1.03221 -1.03106 -1.02900 -1.02815 Alpha occ. eigenvalues -- -1.02469 -1.01938 -1.01794 -1.01374 -1.00993 Alpha occ. eigenvalues -- -1.00908 -1.00572 -1.00416 -1.00375 -1.00054 Alpha occ. eigenvalues -- -0.98727 -0.79838 -0.79244 -0.78739 -0.78530 Alpha occ. eigenvalues -- -0.77552 -0.76505 -0.75717 -0.75381 -0.70522 Alpha occ. eigenvalues -- -0.69481 -0.68259 -0.67458 -0.65849 -0.64513 Alpha occ. eigenvalues -- -0.64014 -0.62574 -0.62132 -0.61674 -0.61396 Alpha occ. eigenvalues -- -0.61242 -0.59083 -0.57777 -0.57093 -0.56586 Alpha occ. eigenvalues -- -0.55831 -0.54240 -0.53931 -0.53641 -0.53210 Alpha occ. eigenvalues -- -0.52911 -0.52745 -0.52679 -0.52172 -0.51938 Alpha occ. eigenvalues -- -0.51615 -0.50616 -0.50405 -0.50209 -0.49781 Alpha occ. eigenvalues -- -0.49163 -0.48760 -0.48139 -0.47995 -0.47022 Alpha occ. eigenvalues -- -0.46996 -0.46586 -0.45615 -0.45547 -0.45286 Alpha occ. eigenvalues -- -0.45239 -0.44810 -0.44458 -0.44236 -0.43866 Alpha occ. eigenvalues -- -0.43581 -0.42988 -0.42778 -0.42077 -0.41624 Alpha occ. eigenvalues -- -0.41497 -0.41176 -0.40910 -0.40631 -0.40290 Alpha occ. eigenvalues -- -0.39990 -0.39537 -0.39083 -0.38459 -0.38082 Alpha occ. eigenvalues -- -0.37594 -0.37364 -0.37287 -0.36479 -0.36381 Alpha occ. eigenvalues -- -0.36273 -0.36191 -0.35706 -0.35417 -0.35250 Alpha occ. eigenvalues -- -0.34409 -0.34036 -0.33718 -0.33319 -0.32974 Alpha occ. eigenvalues -- -0.32358 -0.32043 -0.31817 -0.31744 -0.31207 Alpha occ. eigenvalues -- -0.30912 -0.30194 -0.29961 -0.29709 -0.29476 Alpha occ. eigenvalues -- -0.29358 -0.29083 -0.29020 -0.28858 -0.28116 Alpha occ. eigenvalues -- -0.27834 -0.27654 -0.26695 -0.26337 -0.26306 Alpha occ. eigenvalues -- -0.25945 -0.25601 -0.25288 -0.25159 -0.24692 Alpha occ. eigenvalues -- -0.24249 -0.23882 Alpha virt. eigenvalues -- 0.03803 0.04791 0.05870 0.06147 0.06769 Alpha virt. eigenvalues -- 0.07400 0.07465 0.07983 0.08534 0.09101 Alpha virt. eigenvalues -- 0.09378 0.09681 0.10055 0.10440 0.10670 Alpha virt. eigenvalues -- 0.11060 0.11204 0.11451 0.12152 0.12424 Alpha virt. eigenvalues -- 0.12738 0.13031 0.13469 0.14185 0.14488 Alpha virt. eigenvalues -- 0.14596 0.14649 0.15378 0.15493 0.15819 Alpha virt. eigenvalues -- 0.15862 0.16139 0.16307 0.16587 0.16997 Alpha virt. eigenvalues -- 0.17157 0.17512 0.17820 0.17990 0.18159 Alpha virt. eigenvalues -- 0.18448 0.18539 0.18835 0.19393 0.19487 Alpha virt. eigenvalues -- 0.19654 0.20216 0.20292 0.20897 0.21182 Alpha virt. eigenvalues -- 0.21483 0.21510 0.21947 0.22253 0.22435 Alpha virt. eigenvalues -- 0.22986 0.23079 0.23732 0.23803 0.24218 Alpha virt. eigenvalues -- 0.24762 0.25066 0.25559 0.25667 0.25892 Alpha virt. eigenvalues -- 0.26290 0.26579 0.26969 0.27329 0.27454 Alpha virt. eigenvalues -- 0.28153 0.28328 0.29009 0.29303 0.29511 Alpha virt. eigenvalues -- 0.29676 0.30448 0.30868 0.31215 0.31300 Alpha virt. eigenvalues -- 0.31984 0.32165 0.33043 0.33133 0.33622 Alpha virt. eigenvalues -- 0.34401 0.34709 0.35051 0.35591 0.37837 Alpha virt. eigenvalues -- 0.49828 0.50993 0.51430 0.51651 0.52498 Alpha virt. eigenvalues -- 0.52924 0.53180 0.54226 0.54530 0.54807 Alpha virt. eigenvalues -- 0.55165 0.55616 0.56173 0.56245 0.56597 Alpha virt. eigenvalues -- 0.56994 0.57209 0.57472 0.57609 0.58302 Alpha virt. eigenvalues -- 0.58583 0.59260 0.59726 0.59881 0.60536 Alpha virt. eigenvalues -- 0.60797 0.61181 0.61515 0.62171 0.62371 Alpha virt. eigenvalues -- 0.62788 0.63287 0.63776 0.63835 0.64613 Alpha virt. eigenvalues -- 0.64735 0.64993 0.65549 0.66042 0.66676 Alpha virt. eigenvalues -- 0.67325 0.67406 0.68037 0.68749 0.69246 Alpha virt. eigenvalues -- 0.69401 0.69781 0.70425 0.70947 0.71236 Alpha virt. eigenvalues -- 0.71704 0.72194 0.72652 0.73167 0.73907 Alpha virt. eigenvalues -- 0.75132 0.75428 0.75902 0.76228 0.76578 Alpha virt. eigenvalues -- 0.76783 0.77630 0.77973 0.78727 0.79002 Alpha virt. eigenvalues -- 0.79296 0.79424 0.79897 0.80242 0.80564 Alpha virt. eigenvalues -- 0.80873 0.81073 0.81378 0.81812 0.82291 Alpha virt. eigenvalues -- 0.82698 0.83272 0.83576 0.83997 0.84106 Alpha virt. eigenvalues -- 0.84225 0.84639 0.85125 0.85676 0.85836 Alpha virt. eigenvalues -- 0.86027 0.86628 0.87035 0.87287 0.87568 Alpha virt. eigenvalues -- 0.88017 0.88243 0.88698 0.88805 0.89284 Alpha virt. eigenvalues -- 0.89502 0.89979 0.90185 0.90631 0.90814 Alpha virt. eigenvalues -- 0.91433 0.91743 0.92273 0.92707 0.92858 Alpha virt. eigenvalues -- 0.93365 0.93641 0.93923 0.94640 0.95149 Alpha virt. eigenvalues -- 0.95542 0.96053 0.96272 0.97045 0.97317 Alpha virt. eigenvalues -- 0.97533 0.98216 0.98709 0.99939 1.00389 Alpha virt. eigenvalues -- 1.00810 1.01404 1.02158 1.02671 1.02927 Alpha virt. eigenvalues -- 1.03386 1.04215 1.04863 1.05180 1.05658 Alpha virt. eigenvalues -- 1.06298 1.06776 1.07165 1.07274 1.07710 Alpha virt. eigenvalues -- 1.08643 1.08987 1.09615 1.09864 1.10269 Alpha virt. eigenvalues -- 1.11135 1.11888 1.12281 1.12890 1.13458 Alpha virt. eigenvalues -- 1.14597 1.15167 1.15662 1.15747 1.16270 Alpha virt. eigenvalues -- 1.17213 1.17647 1.18050 1.18381 1.18495 Alpha virt. eigenvalues -- 1.19058 1.20072 1.20492 1.20913 1.21544 Alpha virt. eigenvalues -- 1.22431 1.22739 1.23362 1.23931 1.24265 Alpha virt. eigenvalues -- 1.25292 1.25767 1.26178 1.26634 1.26853 Alpha virt. eigenvalues -- 1.27753 1.28104 1.29184 1.29310 1.30045 Alpha virt. eigenvalues -- 1.30620 1.31759 1.32283 1.33244 1.33581 Alpha virt. eigenvalues -- 1.34409 1.35091 1.35792 1.36892 1.37527 Alpha virt. eigenvalues -- 1.37975 1.38619 1.39124 1.39722 1.40547 Alpha virt. eigenvalues -- 1.41048 1.41671 1.42405 1.42952 1.44542 Alpha virt. eigenvalues -- 1.44939 1.46072 1.47011 1.47965 1.48086 Alpha virt. eigenvalues -- 1.48475 1.49087 1.50303 1.51036 1.52460 Alpha virt. eigenvalues -- 1.53466 1.54611 1.54806 1.56503 1.56615 Alpha virt. eigenvalues -- 1.57880 1.58129 1.58772 1.58871 1.59804 Alpha virt. eigenvalues -- 1.60810 1.61428 1.62089 1.62387 1.63202 Alpha virt. eigenvalues -- 1.63598 1.63764 1.64510 1.65006 1.65391 Alpha virt. eigenvalues -- 1.65734 1.66243 1.66721 1.67377 1.67578 Alpha virt. eigenvalues -- 1.68284 1.68795 1.69252 1.69385 1.70024 Alpha virt. eigenvalues -- 1.70858 1.71360 1.72036 1.72411 1.72879 Alpha virt. eigenvalues -- 1.73435 1.73583 1.74456 1.74719 1.75771 Alpha virt. eigenvalues -- 1.76366 1.77193 1.77641 1.78465 1.78883 Alpha virt. eigenvalues -- 1.79395 1.80096 1.80407 1.81054 1.81373 Alpha virt. eigenvalues -- 1.81670 1.82265 1.82742 1.83473 1.83622 Alpha virt. eigenvalues -- 1.84008 1.84199 1.84674 1.85387 1.85511 Alpha virt. eigenvalues -- 1.86033 1.86853 1.86914 1.87539 1.88067 Alpha virt. eigenvalues -- 1.88910 1.89020 1.89355 1.89506 1.89982 Alpha virt. eigenvalues -- 1.90383 1.91050 1.91752 1.91796 1.92403 Alpha virt. eigenvalues -- 1.93174 1.93812 1.93995 1.94573 1.94947 Alpha virt. eigenvalues -- 1.95395 1.95830 1.96771 1.97160 1.97332 Alpha virt. eigenvalues -- 1.97744 1.99066 1.99607 2.00437 2.00725 Alpha virt. eigenvalues -- 2.00866 2.01123 2.02069 2.02648 2.03123 Alpha virt. eigenvalues -- 2.04487 2.04732 2.04833 2.05514 2.06212 Alpha virt. eigenvalues -- 2.06543 2.07206 2.07437 2.07617 2.08336 Alpha virt. eigenvalues -- 2.08942 2.09539 2.09947 2.10237 2.10674 Alpha virt. eigenvalues -- 2.11049 2.11287 2.12041 2.12367 2.13335 Alpha virt. eigenvalues -- 2.13472 2.14170 2.14519 2.14888 2.15050 Alpha virt. eigenvalues -- 2.15655 2.16623 2.17160 2.17242 2.17916 Alpha virt. eigenvalues -- 2.18108 2.18924 2.19431 2.19945 2.20868 Alpha virt. eigenvalues -- 2.21744 2.22578 2.22747 2.23294 2.24280 Alpha virt. eigenvalues -- 2.25144 2.25821 2.26417 2.26997 2.27777 Alpha virt. eigenvalues -- 2.28565 2.29854 2.30627 2.31167 2.31720 Alpha virt. eigenvalues -- 2.33180 2.34446 2.35097 2.35760 2.36446 Alpha virt. eigenvalues -- 2.36619 2.37374 2.38724 2.39373 2.39833 Alpha virt. eigenvalues -- 2.40914 2.41696 2.42482 2.43235 2.43671 Alpha virt. eigenvalues -- 2.44792 2.45229 2.45535 2.46223 2.46590 Alpha virt. eigenvalues -- 2.47506 2.47864 2.48634 2.48917 2.49653 Alpha virt. eigenvalues -- 2.50533 2.50889 2.51766 2.51975 2.52792 Alpha virt. eigenvalues -- 2.53155 2.53385 2.54444 2.54963 2.55298 Alpha virt. eigenvalues -- 2.56821 2.56916 2.57358 2.57472 2.58270 Alpha virt. eigenvalues -- 2.59448 2.60444 2.60758 2.62156 2.63006 Alpha virt. eigenvalues -- 2.63979 2.64781 2.65113 2.65626 2.65902 Alpha virt. eigenvalues -- 2.66640 2.68018 2.68627 2.71317 2.71913 Alpha virt. eigenvalues -- 2.72422 2.73473 2.74094 2.75720 2.76353 Alpha virt. eigenvalues -- 2.76756 2.77028 2.78747 2.80208 2.81644 Alpha virt. eigenvalues -- 2.83536 2.83874 2.85286 2.86704 2.88084 Alpha virt. eigenvalues -- 2.88591 2.89124 2.90134 2.90237 2.91233 Alpha virt. eigenvalues -- 2.93246 2.93844 2.94088 2.94639 2.95549 Alpha virt. eigenvalues -- 2.96364 2.97210 2.97863 2.97982 2.99788 Alpha virt. eigenvalues -- 3.00857 3.01911 3.04707 3.06128 3.06903 Alpha virt. eigenvalues -- 3.07640 3.07807 3.10125 3.12019 3.13631 Alpha virt. eigenvalues -- 3.16266 3.19745 3.73724 3.78772 3.79575 Alpha virt. eigenvalues -- 3.80133 3.82301 3.83340 3.85073 3.86724 Alpha virt. eigenvalues -- 3.89371 3.91231 3.93305 3.96351 3.98229 Alpha virt. eigenvalues -- 3.99993 4.00467 4.04730 4.08612 4.14153 Alpha virt. eigenvalues -- 4.17632 4.20493 4.23170 4.26640 4.29911 Alpha virt. eigenvalues -- 4.31348 4.34451 4.35358 4.36084 4.37616 Alpha virt. eigenvalues -- 4.41655 4.43858 4.45663 4.47475 4.51395 Alpha virt. eigenvalues -- 4.55016 4.59351 4.62210 4.63885 4.64456 Alpha virt. eigenvalues -- 4.65790 4.66827 4.68610 4.72909 4.79264 Alpha virt. eigenvalues -- 4.80190 4.81016 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.107053 2 C 0.094655 3 O -0.500810 4 C 0.093943 5 O -0.517998 6 C -0.049907 7 C 0.387117 8 C 0.067576 9 O -0.657412 10 C 0.333222 11 O -0.476329 12 O -0.516604 13 C 0.096719 14 O -0.642890 15 O -0.546705 16 C 0.334901 17 C 0.130313 18 C 0.118682 19 O -0.629545 20 C 0.108946 21 O -0.508853 22 C 0.133696 23 C 0.038579 24 C -0.038721 25 O -0.656725 26 C 0.112794 27 C 0.107870 28 C 0.085030 29 C 0.035048 30 O -0.637943 31 O -0.642872 32 O -0.660399 33 O -0.490236 34 C -0.056186 35 C 0.079616 36 O -0.619622 37 C 0.098507 38 C -0.045343 39 O -0.668951 40 C 0.301941 41 O -0.663878 42 O -0.623986 43 O -0.673720 44 O -0.633720 45 O -0.634144 46 H 0.145781 47 H 0.196229 48 H 0.167097 49 H 0.155268 50 H 0.144976 51 H 0.123545 52 H 0.151872 53 H 0.405284 54 H 0.169396 55 H 0.158772 56 H 0.402026 57 H 0.141907 58 H 0.164861 59 H 0.140153 60 H 0.401301 61 H 0.166082 62 H 0.115721 63 H 0.132560 64 H 0.145601 65 H 0.112810 66 H 0.407072 67 H 0.130778 68 H 0.143472 69 H 0.196848 70 H 0.177539 71 H 0.403358 72 H 0.405480 73 H 0.433951 74 H 0.120712 75 H 0.164483 76 H 0.139831 77 H 0.392689 78 H 0.121018 79 H 0.133291 80 H 0.161520 81 H 0.415556 82 H 0.140496 83 H 0.444215 84 H 0.403698 85 H 0.438106 86 H 0.407029 87 H 0.404910 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.252834 2 C 0.290884 3 O -0.500810 4 C 0.261040 5 O -0.517998 6 C 0.250336 7 C 0.510662 8 C 0.219448 9 O -0.252128 10 C 0.502618 11 O -0.476329 12 O -0.516604 13 C 0.255491 14 O -0.240864 15 O -0.546705 16 C 0.476808 17 C 0.295173 18 C 0.258835 19 O -0.228244 20 C 0.275029 21 O -0.508853 22 C 0.249417 23 C 0.171139 24 C 0.219689 25 O -0.249653 26 C 0.243572 27 C 0.251342 28 C 0.281878 29 C 0.212587 30 O -0.234586 31 O -0.237392 32 O -0.226447 33 O -0.490236 34 C 0.229009 35 C 0.219447 36 O -0.226933 37 C 0.219525 38 C 0.249467 39 O -0.253395 40 C 0.442437 41 O -0.219662 42 O -0.220288 43 O -0.235614 44 O -0.226691 45 O -0.229234 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 H 0.000000 72 H 0.000000 73 H 0.000000 74 H 0.000000 75 H 0.000000 76 H 0.000000 77 H 0.000000 78 H 0.000000 79 H 0.000000 80 H 0.000000 81 H 0.000000 82 H 0.000000 83 H 0.000000 84 H 0.000000 85 H 0.000000 86 H 0.000000 87 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 27533.8194 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0500 Y= 0.8069 Z= -3.0312 Tot= 5.1226 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C24H42O21\MILO\12-Jan-2007\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\glycogen_3482\\0,1\C,-0.2536330873, 0.9626392446,-1.4170886943\C,1.0339757848,0.0954937142,-1.4127868018\O ,-1.0572781959,0.3920394565,-0.3718259277\C,0.0108913324,2.4565983321, -1.1727981472\O,2.2230735261,0.7669514502,-1.8690303365\C,0.9681177883 ,-1.0918064574,-2.3774738279\C,-2.3905117787,0.7851690133,-0.270194819 8\C,1.3099426453,2.9701719231,-1.7936015947\O,-1.0848325528,3.20474272 21,-1.7112588394\C,2.4718657813,2.0669809235,-1.4025330608\O,-0.183003 2525,-1.8951454428,-2.1613093602\O,-3.0775885691,-0.3789304507,0.19310 35676\C,-2.6096648185,1.9813349477,0.6996485983\O,1.5112973731,4.32940 8623,-1.4143341712\O,2.5808560877,2.1688516249,0.0118444057\C,0.030315 1439,-3.2647628589,-1.9747838137\C,-4.5089990499,-0.2659424604,0.25502 40118\C,-3.9815839503,1.8773619825,1.3675504111\O,-1.5731186089,2.0232 282522,1.6754308993\C,3.6892347941,1.5022619157,0.6367281614\O,0.25665 71476,-3.6108466724,-0.6177210428\C,-1.2020165438,-4.0125088984,-2.508 8900224\C,-4.9776556026,1.1897961033,0.4408934151\C,-5.1567206227,-0.9 949515567,-0.9201972272\O,-4.4019725396,3.1833733145,1.7300199315\C,3. 2299868984,1.1533308136,2.0668636215\C,4.9290100365,2.4120765596,0.663 6054425\C,-0.8346309952,-3.3311401787,0.2818711273\C,-2.392274984,-3.6 565981547,-1.6232750715\O,-1.4207508292,-3.6711794712,-3.8618606959\O, -6.2504445813,1.2428902574,1.0909048079\O,-5.088349947,-2.3938336352,- 0.6674297988\O,4.3255864567,0.6124611278,2.829063581\C,2.1074715073,0. 125649137,2.1200495145\C,6.0278565266,1.7887807265,1.5409979413\O,5.40 48919659,2.7218396273,-0.6427113254\C,-2.0978752816,-4.0932905389,-0.1 877733232\C,-0.409472743,-3.7873771082,1.663343218\O,-3.6087574685,-4. 2306550065,-2.1532739015\C,5.4616290379,1.4278746124,2.9193981812\O,2. 4742765282,-1.0068720548,1.3531503843\O,7.1797382575,2.6004719658,1.65 48317975\O,-3.2092511484,-3.9598517778,0.6746023339\O,0.5465375361,-2. 8634687986,2.1965430004\O,5.2097341265,2.666917363,3.5697479737\H,-0.7 795669427,0.8654705008,-2.3789437997\H,1.1946328386,-0.2664391293,-0.3 956276853\H,0.0719306548,2.5992941402,-0.0872340652\H,1.8863669185,-1. 6769643915,-2.2538058978\H,0.9392962434,-0.7104361098,-3.4069309969\H, -2.7758697652,1.0761432633,-1.2616474244\H,1.2240470035,2.9650933316,- 2.884867364\H,-0.8126383293,4.136379588,-1.6343033669\H,3.4088248615,2 .3710879051,-1.8729062655\H,-2.5955431065,2.8932194874,0.091368344\H,1 .8633175581,4.293737281,-0.5072908748\H,0.9334824899,-3.5943681301,-2. 500834443\H,-4.8088337757,-0.7963020802,1.1668368715\H,-3.8719240343,1 .2439754146,2.2624919018\H,-1.7808420846,2.7819267558,2.245254343\H,3. 9061885337,0.5726060992,0.0990975901\H,-0.9943178452,-5.0915078588,-2. 4097622981\H,-5.0252576936,1.7331145595,-0.5153003885\H,-4.6472059734, -0.7227356387,-1.8541321097\H,-6.2130183039,-0.6933408848,-1.010466281 8\H,-5.3238827404,3.089369471,2.0255143618\H,2.8749561481,2.0756995732 ,2.5480634437\H,4.6321747312,3.3754966709,1.0944900138\H,-1.0438797681 ,-2.2546464278,0.3027352903\H,-2.5341331567,-2.5723657521,-1.653523391 5\H,-2.2996312815,-4.0236643229,-4.0813844952\H,-6.9474604092,1.148738 5297,0.425329923\H,-4.8134310634,-2.8955378838,-1.460899563\H,1.953494 4896,-0.1367788369,3.1783577811\H,1.1817379018,0.591413878,1.753815329 9\H,6.3626306254,0.8533854876,1.0725626136\H,5.9685539807,1.9890688385 ,-0.9396166281\H,-1.8500687794,-5.1672621912,-0.1920807926\H,0.0243098 398,-4.7949007847,1.5884226362\H,-1.3006240388,-3.8254457182,2.3011268 076\H,-3.8452802474,-4.989348714,-1.5931310516\H,6.1924691109,0.839296 3949,3.4865619451\H,1.7867332498,-1.692870466,1.4773028514\H,6.9273120 49,3.3441295594,2.2284426575\H,-3.7335595622,-3.1749569358,0.408021837 \H,0.9080865842,-3.2357131508,3.0143579259\H,4.9664656776,2.474948462, 4.4891730088\\Version=IA64L-G03RevC.02\State=1-A\HF=-2519.3389823\RMSD =9.849e-09\RMSF=1.444e-05\Dipole=-1.6668632,-0.6774474,0.9080123\PG=C0 1 [X(C24H42O21)]\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 2 days 6 hours 15 minutes 34.2 seconds. File lengths (MBytes): RWF= 371 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 03 at Fri Jan 12 15:40:04 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-10208.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29530. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 12-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------- glycogen_3482 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.2536330873,0.9626392446,-1.4170886943 C,0,1.0339757848,0.0954937142,-1.4127868018 O,0,-1.0572781959,0.3920394565,-0.3718259277 C,0,0.0108913324,2.4565983321,-1.1727981472 O,0,2.2230735261,0.7669514502,-1.8690303365 C,0,0.9681177883,-1.0918064574,-2.3774738279 C,0,-2.3905117787,0.7851690133,-0.2701948198 C,0,1.3099426453,2.9701719231,-1.7936015947 O,0,-1.0848325528,3.2047427221,-1.7112588394 C,0,2.4718657813,2.0669809235,-1.4025330608 O,0,-0.1830032525,-1.8951454428,-2.1613093602 O,0,-3.0775885691,-0.3789304507,0.1931035676 C,0,-2.6096648185,1.9813349477,0.6996485983 O,0,1.5112973731,4.329408623,-1.4143341712 O,0,2.5808560877,2.1688516249,0.0118444057 C,0,0.0303151439,-3.2647628589,-1.9747838137 C,0,-4.5089990499,-0.2659424604,0.2550240118 C,0,-3.9815839503,1.8773619825,1.3675504111 O,0,-1.5731186089,2.0232282522,1.6754308993 C,0,3.6892347941,1.5022619157,0.6367281614 O,0,0.2566571476,-3.6108466724,-0.6177210428 C,0,-1.2020165438,-4.0125088984,-2.5088900224 C,0,-4.9776556026,1.1897961033,0.4408934151 C,0,-5.1567206227,-0.9949515567,-0.9201972272 O,0,-4.4019725396,3.1833733145,1.7300199315 C,0,3.2299868984,1.1533308136,2.0668636215 C,0,4.9290100365,2.4120765596,0.6636054425 C,0,-0.8346309952,-3.3311401787,0.2818711273 C,0,-2.392274984,-3.6565981547,-1.6232750715 O,0,-1.4207508292,-3.6711794712,-3.8618606959 O,0,-6.2504445813,1.2428902574,1.0909048079 O,0,-5.088349947,-2.3938336352,-0.6674297988 O,0,4.3255864567,0.6124611278,2.829063581 C,0,2.1074715073,0.125649137,2.1200495145 C,0,6.0278565266,1.7887807265,1.5409979413 O,0,5.4048919659,2.7218396273,-0.6427113254 C,0,-2.0978752816,-4.0932905389,-0.1877733232 C,0,-0.409472743,-3.7873771082,1.663343218 O,0,-3.6087574685,-4.2306550065,-2.1532739015 C,0,5.4616290379,1.4278746124,2.9193981812 O,0,2.4742765282,-1.0068720548,1.3531503843 O,0,7.1797382575,2.6004719658,1.6548317975 O,0,-3.2092511484,-3.9598517778,0.6746023339 O,0,0.5465375361,-2.8634687986,2.1965430004 O,0,5.2097341265,2.666917363,3.5697479737 H,0,-0.7795669427,0.8654705008,-2.3789437997 H,0,1.1946328386,-0.2664391293,-0.3956276853 H,0,0.0719306548,2.5992941402,-0.0872340652 H,0,1.8863669185,-1.6769643915,-2.2538058978 H,0,0.9392962434,-0.7104361098,-3.4069309969 H,0,-2.7758697652,1.0761432633,-1.2616474244 H,0,1.2240470035,2.9650933316,-2.884867364 H,0,-0.8126383293,4.136379588,-1.6343033669 H,0,3.4088248615,2.3710879051,-1.8729062655 H,0,-2.5955431065,2.8932194874,0.091368344 H,0,1.8633175581,4.293737281,-0.5072908748 H,0,0.9334824899,-3.5943681301,-2.500834443 H,0,-4.8088337757,-0.7963020802,1.1668368715 H,0,-3.8719240343,1.2439754146,2.2624919018 H,0,-1.7808420846,2.7819267558,2.245254343 H,0,3.9061885337,0.5726060992,0.0990975901 H,0,-0.9943178452,-5.0915078588,-2.4097622981 H,0,-5.0252576936,1.7331145595,-0.5153003885 H,0,-4.6472059734,-0.7227356387,-1.8541321097 H,0,-6.2130183039,-0.6933408848,-1.0104662818 H,0,-5.3238827404,3.089369471,2.0255143618 H,0,2.8749561481,2.0756995732,2.5480634437 H,0,4.6321747312,3.3754966709,1.0944900138 H,0,-1.0438797681,-2.2546464278,0.3027352903 H,0,-2.5341331567,-2.5723657521,-1.6535233915 H,0,-2.2996312815,-4.0236643229,-4.0813844952 H,0,-6.9474604092,1.1487385297,0.425329923 H,0,-4.8134310634,-2.8955378838,-1.460899563 H,0,1.9534944896,-0.1367788369,3.1783577811 H,0,1.1817379018,0.591413878,1.7538153299 H,0,6.3626306254,0.8533854876,1.0725626136 H,0,5.9685539807,1.9890688385,-0.9396166281 H,0,-1.8500687794,-5.1672621912,-0.1920807926 H,0,0.0243098398,-4.7949007847,1.5884226362 H,0,-1.3006240388,-3.8254457182,2.3011268076 H,0,-3.8452802474,-4.989348714,-1.5931310516 H,0,6.1924691109,0.8392963949,3.4865619451 H,0,1.7867332498,-1.692870466,1.4773028514 H,0,6.927312049,3.3441295594,2.2284426575 H,0,-3.7335595622,-3.1749569358,0.408021837 H,0,0.9080865842,-3.2357131508,3.0143579259 H,0,4.9664656776,2.474948462,4.4891730088 Recover connectivity data from disk. Framework group C1[X(C24H42O21)] Deg. of freedom 255 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086058 0.712696 1.576009 2 6 0 -0.691740 -0.627615 1.483842 3 8 0 0.842777 0.757012 0.355592 4 6 0 -0.824028 1.942584 1.719824 5 8 0 -1.943742 -0.656375 2.194216 6 6 0 0.048432 -1.803218 2.127848 7 6 0 1.840836 1.721410 0.228284 8 6 0 -2.076096 1.697562 2.561833 9 8 0 -0.065826 2.999870 2.317777 10 6 0 -2.799971 0.449242 2.075566 11 8 0 1.367477 -1.948444 1.621696 12 8 0 2.853690 1.093279 -0.560021 13 6 0 1.348814 3.034533 -0.444814 14 8 0 -2.898772 2.861397 2.537256 15 8 0 -3.205699 0.733036 0.742312 16 6 0 1.720185 -3.211285 1.134892 17 6 0 4.064351 1.850068 -0.724660 18 6 0 2.484092 3.679068 -1.241546 19 8 0 0.227969 2.770790 -1.282956 20 6 0 -4.025749 -0.243699 0.081379 21 8 0 1.409863 -3.382444 -0.238800 22 6 0 3.229019 -3.400535 1.359927 23 6 0 3.831823 3.367953 -0.600902 24 6 0 5.167262 1.302305 0.178493 25 8 0 2.238598 5.074559 -1.319746 26 6 0 -3.740380 -0.094748 -1.426708 27 6 0 -5.514035 -0.003466 0.386043 28 6 0 2.090925 -2.489083 -1.142388 29 6 0 3.968408 -2.398148 0.478891 30 8 0 3.533824 -3.236271 2.729230 31 8 0 4.816345 4.102029 -1.333823 32 8 0 5.648431 0.090819 -0.392660 33 8 0 -4.627897 -0.932004 -2.191653 34 6 0 -2.321527 -0.477339 -1.826059 35 6 0 -6.391378 -0.894456 -0.509605 36 8 0 -5.820956 -0.172861 1.766618 37 6 0 3.621124 -2.665844 -0.985953 38 6 0 1.646035 -2.842326 -2.547618 39 8 0 5.389228 -2.441860 0.742765 40 6 0 -5.996320 -0.716534 -1.980362 41 8 0 -2.025498 -1.766528 -1.320450 42 8 0 -7.776706 -0.685352 -0.320463 43 8 0 4.388636 -1.897818 -1.890229 44 8 0 0.308297 -2.374129 -2.755254 45 8 0 -6.417246 0.593814 -2.337351 46 1 0 0.774567 0.699587 2.434494 47 1 0 -0.873158 -0.841564 0.428981 48 1 0 -1.142550 2.227078 0.709802 49 1 0 -0.542945 -2.709162 1.953428 50 1 0 0.107012 -1.633991 3.211354 51 1 0 2.246663 1.979299 1.220727 52 1 0 -1.792430 1.543754 3.607845 53 1 0 -0.714312 3.705343 2.490212 54 1 0 -3.670848 0.210584 2.688950 55 1 0 1.066533 3.721233 0.361721 56 1 0 -3.366707 2.827441 1.684143 57 1 0 1.156761 -3.998828 1.648126 58 1 0 4.382255 1.678778 -1.760123 59 1 0 2.485283 3.229551 -2.247557 60 1 0 -0.014614 3.626928 -1.672383 61 1 0 -3.725384 -1.248063 0.399828 62 1 0 3.480711 -4.421587 1.026300 63 1 0 3.825048 3.700028 0.448597 64 1 0 4.776260 1.149068 1.193173 65 1 0 5.994295 2.028298 0.240414 66 1 0 3.040506 5.460114 -1.712637 67 1 0 -3.904558 0.955941 -1.705031 68 1 0 -5.737673 1.048155 0.171496 69 1 0 1.819087 -1.448828 -0.925518 70 1 0 3.643139 -1.390407 0.753223 71 1 0 4.503362 -3.185192 2.776718 72 1 0 5.599618 4.220016 -0.776824 73 1 0 5.765201 -0.609376 0.280373 74 1 0 -2.273475 -0.454848 -2.925959 75 1 0 -1.627568 0.285675 -1.446221 76 1 0 -6.206142 -1.945183 -0.248588 77 1 0 -5.956427 -1.120183 1.931081 78 1 0 3.854577 -3.718471 -1.214685 79 1 0 1.699784 -3.933074 -2.675148 80 1 0 2.332686 -2.362698 -3.255315 81 1 0 5.813332 -2.902243 -0.001213 82 1 0 -6.503434 -1.464245 -2.601642 83 1 0 -1.149855 -2.034552 -1.667057 84 1 0 -7.974005 0.178489 -0.721246 85 1 0 4.573252 -1.019856 -1.493839 86 1 0 -0.009497 -2.722318 -3.601349 87 1 0 -6.293532 0.694387 -3.294406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0999387 0.0472687 0.0408336 615 basis functions, 927 primitive gaussians, 615 cartesian basis functions 177 alpha electrons 177 beta electrons nuclear repulsion energy 6941.6702205881 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -2503.15077168 A.U. after 11 cycles Convg = 0.7394D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 615 NOA= 177 NOB= 177 NVA= 438 NVB= 438 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 129.3879 Anisotropy = 35.8535 XX= 127.4327 YX= 5.3027 ZX= -17.2749 XY= -0.8333 YY= 120.1899 ZY= -4.9280 XZ= -17.9522 YZ= -1.9715 ZZ= 140.5411 Eigenvalues: 115.1895 119.6839 153.2902 2 C Isotropic = 141.0181 Anisotropy = 51.3887 XX= 163.7153 YX= 4.0168 ZX= -19.0038 XY= -0.0586 YY= 129.3455 ZY= 3.6293 XZ= -26.7594 YZ= 4.0612 ZZ= 129.9936 Eigenvalues: 116.9258 130.8513 175.2773 3 O Isotropic = 274.8732 Anisotropy = 64.9157 XX= 285.9663 YX= 17.4033 ZX= -34.1761 XY= -11.0394 YY= 272.6813 ZY= 32.0239 XZ= -26.3226 YZ= 39.4494 ZZ= 265.9720 Eigenvalues: 223.2160 283.2533 318.1503 4 C Isotropic = 140.1865 Anisotropy = 15.6742 XX= 141.4322 YX= -1.5567 ZX= -0.2926 XY= 7.6133 YY= 143.8209 ZY= 8.9422 XZ= 3.5758 YZ= 8.6851 ZZ= 135.3064 Eigenvalues: 129.7713 140.1522 150.6359 5 O Isotropic = 287.4612 Anisotropy = 51.5970 XX= 266.1235 YX= -18.2611 ZX= 1.8896 XY= -26.5372 YY= 295.7966 ZY= -28.2573 XZ= -17.3105 YZ= -15.1868 ZZ= 300.4636 Eigenvalues: 248.0694 292.4551 321.8592 6 C Isotropic = 136.0623 Anisotropy = 66.6858 XX= 167.1318 YX= -14.7948 ZX= -25.7357 XY= -19.1183 YY= 126.8150 ZY= -7.3345 XZ= -22.6062 YZ= 0.1290 ZZ= 114.2401 Eigenvalues: 100.9525 126.7148 180.5195 7 C Isotropic = 115.9222 Anisotropy = 37.8687 XX= 130.7577 YX= 6.2062 ZX= -14.3660 XY= 11.1165 YY= 120.5998 ZY= -4.2821 XZ= -15.8258 YZ= -5.5595 ZZ= 96.4092 Eigenvalues: 90.6316 115.9671 141.1681 8 C Isotropic = 140.8402 Anisotropy = 22.9739 XX= 145.0693 YX= 1.1666 ZX= -2.4865 XY= -13.7535 YY= 152.2913 ZY= 0.0233 XZ= 3.2173 YZ= -5.6282 ZZ= 125.1600 Eigenvalues: 124.8695 141.4949 156.1561 9 O Isotropic = 313.8901 Anisotropy = 52.7189 XX= 310.1814 YX= -17.5334 ZX= -6.9038 XY= -24.4488 YY= 320.0728 ZY= 17.1508 XZ= 18.0450 YZ= 39.8150 ZZ= 311.4159 Eigenvalues: 276.6815 315.9527 349.0360 10 C Isotropic = 117.9719 Anisotropy = 22.4262 XX= 110.0575 YX= -13.4834 ZX= 16.3449 XY= -13.0484 YY= 115.9891 ZY= 2.0992 XZ= 4.6187 YZ= 7.0327 ZZ= 127.8691 Eigenvalues: 95.6198 125.3732 132.9228 11 O Isotropic = 296.6452 Anisotropy = 54.4988 XX= 271.4383 YX= -8.1590 ZX= 15.2472 XY= -4.6398 YY= 332.2280 ZY= 8.8249 XZ= -0.6394 YZ= -3.3756 ZZ= 286.2692 Eigenvalues: 267.6958 289.2620 332.9777 12 O Isotropic = 281.8538 Anisotropy = 63.0348 XX= 279.2271 YX= 23.0977 ZX= -22.0955 XY= 9.1116 YY= 316.6408 ZY= 6.9874 XZ= -55.1893 YZ= 5.6359 ZZ= 249.6935 Eigenvalues: 220.9220 300.7625 323.8771 13 C Isotropic = 136.1949 Anisotropy = 17.2262 XX= 145.1228 YX= 6.1017 ZX= 2.0115 XY= 6.1815 YY= 131.6290 ZY= -5.1435 XZ= 4.4974 YZ= -2.7094 ZZ= 131.8331 Eigenvalues: 125.4927 135.4131 147.6791 14 O Isotropic = 322.6336 Anisotropy = 70.9219 XX= 319.6509 YX= -19.8927 ZX= 17.2516 XY= -6.5798 YY= 292.1379 ZY= 11.0380 XZ= 34.9611 YZ= -5.7980 ZZ= 356.1119 Eigenvalues: 284.2686 313.7173 369.9148 15 O Isotropic = 282.5064 Anisotropy = 17.7533 XX= 268.4986 YX= -6.2363 ZX= -3.4513 XY= 0.9953 YY= 285.9037 ZY= 10.6411 XZ= 11.0010 YZ= -14.5685 ZZ= 293.1168 Eigenvalues: 267.6397 285.5375 294.3419 16 C Isotropic = 112.3337 Anisotropy = 30.7183 XX= 102.4525 YX= -18.1019 ZX= 4.3358 XY= -12.6894 YY= 119.5136 ZY= 6.9425 XZ= -1.6446 YZ= 14.1506 ZZ= 115.0351 Eigenvalues: 91.4279 112.7608 132.8126 17 C Isotropic = 131.8963 Anisotropy = 29.2076 XX= 140.7561 YX= 3.1212 ZX= -3.0689 XY= 15.2342 YY= 138.0910 ZY= -10.5143 XZ= -6.5551 YZ= -7.4464 ZZ= 116.8419 Eigenvalues: 113.4758 130.8452 151.3681 18 C Isotropic = 136.1388 Anisotropy = 21.1351 XX= 132.2165 YX= 0.7694 ZX= 1.7342 XY= 2.1047 YY= 149.9271 ZY= 1.0129 XZ= -1.8346 YZ= -5.2387 ZZ= 126.2728 Eigenvalues: 126.0846 132.1030 150.2288 19 O Isotropic = 303.5632 Anisotropy = 58.5992 XX= 287.9587 YX= 4.4141 ZX= -16.5635 XY= 3.0365 YY= 300.0705 ZY= -29.9548 XZ= 21.6995 YZ= -28.3498 ZZ= 322.6603 Eigenvalues: 278.0379 290.0223 342.6293 20 C Isotropic = 142.6602 Anisotropy = 47.4931 XX= 152.0927 YX= 18.8988 ZX= 4.9646 XY= 23.0389 YY= 134.5729 ZY= 11.0431 XZ= 10.5524 YZ= 23.5163 ZZ= 141.3148 Eigenvalues: 115.6621 137.9961 174.3222 21 O Isotropic = 264.5736 Anisotropy = 60.6926 XX= 227.5938 YX= -6.7208 ZX= 20.6149 XY= 3.3388 YY= 291.0910 ZY= -0.5568 XZ= 23.5980 YZ= 37.8239 ZZ= 275.0360 Eigenvalues: 217.8669 270.8185 305.0354 22 C Isotropic = 137.1713 Anisotropy = 27.9061 XX= 131.7437 YX= -1.5457 ZX= 10.5338 XY= -1.5239 YY= 126.2921 ZY= 8.3263 XZ= 2.4631 YZ= 0.4710 ZZ= 153.4780 Eigenvalues: 124.5207 131.2178 155.7753 23 C Isotropic = 143.4536 Anisotropy = 40.3752 XX= 155.0453 YX= 3.1517 ZX= -15.6061 XY= 9.7019 YY= 146.8494 ZY= -18.1588 XZ= -19.3237 YZ= -10.0034 ZZ= 128.4660 Eigenvalues: 116.3393 143.6510 170.3704 24 C Isotropic = 148.6544 Anisotropy = 45.5420 XX= 148.4860 YX= -11.4261 ZX= 4.0957 XY= -19.6153 YY= 168.2181 ZY= 17.7377 XZ= -0.0845 YZ= 8.3240 ZZ= 129.2592 Eigenvalues: 123.3331 143.6144 179.0157 25 O Isotropic = 318.9083 Anisotropy = 37.1370 XX= 323.1932 YX= 25.1667 ZX= -13.9594 XY= 9.3145 YY= 323.9531 ZY= -2.9861 XZ= -32.7184 YZ= 29.8252 ZZ= 309.5786 Eigenvalues: 281.4747 331.5839 343.6663 26 C Isotropic = 139.7187 Anisotropy = 42.3921 XX= 145.7420 YX= 14.2453 ZX= 9.4126 XY= 17.1451 YY= 125.3744 ZY= 16.5690 XZ= 9.7074 YZ= 14.6183 ZZ= 148.0397 Eigenvalues: 113.8619 137.3142 167.9801 27 C Isotropic = 136.0808 Anisotropy = 25.7480 XX= 147.3074 YX= 3.3140 ZX= -8.8458 XY= 2.7364 YY= 113.0449 ZY= -4.3513 XZ= -0.2769 YZ= -7.9273 ZZ= 147.8902 Eigenvalues: 111.8540 143.1422 153.2462 28 C Isotropic = 138.2612 Anisotropy = 36.7564 XX= 150.3844 YX= 16.1047 ZX= -9.0308 XY= 7.5320 YY= 122.9823 ZY= -17.5680 XZ= -4.3404 YZ= -14.6388 ZZ= 141.4170 Eigenvalues: 112.2783 139.7398 162.7655 29 C Isotropic = 140.1685 Anisotropy = 35.3062 XX= 161.3785 YX= -5.3176 ZX= 0.4532 XY= -4.0602 YY= 124.3594 ZY= -7.7575 XZ= 11.4813 YZ= -8.5893 ZZ= 134.7677 Eigenvalues: 119.8342 136.9654 163.7060 30 O Isotropic = 317.4155 Anisotropy = 32.8624 XX= 339.1945 YX= 4.7539 ZX= 0.1133 XY= -5.8339 YY= 306.5821 ZY= 17.7189 XZ= -3.8070 YZ= -5.0707 ZZ= 306.4700 Eigenvalues: 300.1793 312.7435 339.3238 31 O Isotropic = 316.6580 Anisotropy = 26.0834 XX= 330.5840 YX= 17.8621 ZX= -2.7005 XY= -0.7583 YY= 285.7966 ZY= 14.4121 XZ= 3.6466 YZ= -10.2518 ZZ= 333.5933 Eigenvalues: 284.1415 331.7855 334.0469 32 O Isotropic = 326.7844 Anisotropy = 73.9093 XX= 299.1279 YX= -36.2990 ZX= 22.8832 XY= -18.8564 YY= 327.3811 ZY= -8.7452 XZ= 20.7978 YZ= -25.4407 ZZ= 353.8444 Eigenvalues: 280.7568 323.5392 376.0573 33 O Isotropic = 268.6949 Anisotropy = 37.4299 XX= 278.8502 YX= -31.4167 ZX= -18.2771 XY= 8.2754 YY= 269.0065 ZY= 0.8715 XZ= -12.0713 YZ= 10.5959 ZZ= 258.2280 Eigenvalues: 250.1846 262.2519 293.6481 34 C Isotropic = 150.6265 Anisotropy = 36.8412 XX= 148.1157 YX= -10.8170 ZX= 4.6680 XY= -14.5942 YY= 164.3528 ZY= -12.4337 XZ= 4.9458 YZ= -9.1401 ZZ= 139.4110 Eigenvalues: 135.3924 141.2999 175.1873 35 C Isotropic = 137.6504 Anisotropy = 26.2403 XX= 154.7822 YX= -0.5879 ZX= 4.4764 XY= -5.9921 YY= 121.6958 ZY= 4.4048 XZ= -5.0566 YZ= 6.4417 ZZ= 136.4732 Eigenvalues: 119.6560 138.1513 155.1439 36 O Isotropic = 301.6615 Anisotropy = 71.8247 XX= 269.4152 YX= 5.5006 ZX= 14.8785 XY= 8.5240 YY= 344.9777 ZY= -36.3597 XZ= 0.0826 YZ= 4.6994 ZZ= 290.5915 Eigenvalues: 265.2516 290.1882 349.5446 37 C Isotropic = 140.0884 Anisotropy = 31.9918 XX= 145.4643 YX= 9.8539 ZX= -9.6128 XY= 6.9815 YY= 135.4807 ZY= -19.9675 XZ= -1.9494 YZ= -15.3990 ZZ= 139.3202 Eigenvalues: 119.3658 139.4832 161.4163 38 C Isotropic = 144.7770 Anisotropy = 51.2727 XX= 168.3650 YX= -17.7420 ZX= 15.8135 XY= -14.5850 YY= 129.1043 ZY= -2.2373 XZ= 13.9842 YZ= 1.5421 ZZ= 136.8617 Eigenvalues: 121.4091 133.9631 178.9588 39 O Isotropic = 318.7252 Anisotropy = 71.9483 XX= 321.6818 YX= -17.3827 ZX= -3.6888 XY= -53.2617 YY= 317.5549 ZY= 26.3664 XZ= -0.8465 YZ= 35.2822 ZZ= 316.9388 Eigenvalues: 272.7408 316.7440 366.6907 40 C Isotropic = 119.5273 Anisotropy = 31.5443 XX= 139.2343 YX= -8.7788 ZX= -7.5955 XY= 1.5701 YY= 116.0118 ZY= -10.5183 XZ= -5.9614 YZ= -14.3402 ZZ= 103.3359 Eigenvalues: 94.4117 123.6134 140.5569 41 O Isotropic = 342.4389 Anisotropy = 86.2966 XX= 379.1049 YX= -33.0023 ZX= -19.9856 XY= -21.0082 YY= 320.0583 ZY= 8.9446 XZ= -30.0722 YZ= 12.9610 ZZ= 328.1535 Eigenvalues: 309.4303 317.9165 399.9699 42 O Isotropic = 314.3063 Anisotropy = 61.4351 XX= 307.6632 YX= 11.8124 ZX= -1.3311 XY= -15.6488 YY= 338.1900 ZY= -27.3095 XZ= 27.1890 YZ= -32.6213 ZZ= 297.0656 Eigenvalues: 277.5009 310.1550 355.2630 43 O Isotropic = 324.4832 Anisotropy = 70.9182 XX= 287.8162 YX= -9.7794 ZX= 13.4735 XY= 24.6004 YY= 360.8535 ZY= -1.1048 XZ= 9.6498 YZ= 42.2118 ZZ= 324.7800 Eigenvalues: 284.4656 317.2221 371.7620 44 O Isotropic = 328.9013 Anisotropy = 111.9279 XX= 303.2681 YX= -0.4075 ZX= 23.7363 XY= 4.2011 YY= 309.3353 ZY= 41.7122 XZ= 57.7966 YZ= 26.2886 ZZ= 374.1005 Eigenvalues: 277.9172 305.2668 403.5199 45 O Isotropic = 290.5684 Anisotropy = 59.5106 XX= 275.7761 YX= 20.7567 ZX= -27.3271 XY= -16.2848 YY= 288.8537 ZY= -18.3850 XZ= -16.2600 YZ= -28.6760 ZZ= 307.0755 Eigenvalues: 260.7188 280.7444 330.2422 46 H Isotropic = 28.4940 Anisotropy = 3.2019 XX= 28.3509 YX= -1.6618 ZX= -0.1253 XY= -2.2587 YY= 28.5090 ZY= -0.2818 XZ= 0.8076 YZ= -0.9702 ZZ= 28.6221 Eigenvalues: 26.4509 28.4025 30.6286 47 H Isotropic = 26.9794 Anisotropy = 6.7609 XX= 29.6002 YX= -0.9699 ZX= 1.6028 XY= -0.5643 YY= 22.2011 ZY= 3.6497 XZ= 1.7730 YZ= 3.2127 ZZ= 29.1368 Eigenvalues: 20.5843 28.8672 31.4867 48 H Isotropic = 27.7386 Anisotropy = 5.5433 XX= 30.1651 YX= 3.1258 ZX= 0.1646 XY= 2.4862 YY= 24.8422 ZY= 0.5249 XZ= -1.1564 YZ= -0.5008 ZZ= 28.2086 Eigenvalues: 23.6269 28.1548 31.4342 49 H Isotropic = 28.2419 Anisotropy = 4.8939 XX= 31.1026 YX= 0.7989 ZX= -1.1322 XY= -1.0673 YY= 29.2323 ZY= -1.0223 XZ= -2.1838 YZ= -1.6449 ZZ= 24.3907 Eigenvalues: 23.6848 29.5364 31.5045 50 H Isotropic = 27.9628 Anisotropy = 7.0439 XX= 28.2138 YX= -3.6445 ZX= -3.1805 XY= -3.1338 YY= 24.2203 ZY= -1.9132 XZ= -1.4166 YZ= -0.9829 ZZ= 31.4543 Eigenvalues: 21.6832 29.5464 32.6587 51 H Isotropic = 27.5130 Anisotropy = 5.3771 XX= 30.2118 YX= 0.5379 ZX= -1.4278 XY= 1.0201 YY= 25.1452 ZY= 0.9229 XZ= -2.1897 YZ= 0.0894 ZZ= 27.1820 Eigenvalues: 24.7224 26.7188 31.0978 52 H Isotropic = 28.9826 Anisotropy = 6.0137 XX= 26.5984 YX= -2.2355 ZX= -0.1901 XY= -1.5630 YY= 27.3626 ZY= -1.0965 XZ= -0.1633 YZ= 1.0125 ZZ= 32.9868 Eigenvalues: 25.0399 28.9162 32.9917 53 H Isotropic = 30.7142 Anisotropy = 19.7109 XX= 32.6757 YX= -5.7476 ZX= -2.0855 XY= -5.5939 YY= 38.5167 ZY= 6.1517 XZ= -3.9478 YZ= 5.5361 ZZ= 20.9502 Eigenvalues: 19.0514 29.2363 43.8548 54 H Isotropic = 26.2752 Anisotropy = 9.1999 XX= 30.9637 YX= 1.5434 ZX= -1.5351 XY= 1.0606 YY= 20.1370 ZY= -0.7230 XZ= -3.1886 YZ= -1.0624 ZZ= 27.7250 Eigenvalues: 19.9316 26.4855 32.4084 55 H Isotropic = 27.7648 Anisotropy = 6.0713 XX= 27.0535 YX= 1.2437 ZX= -2.5891 XY= 1.6614 YY= 27.1635 ZY= 0.7757 XZ= -4.6229 YZ= 1.2235 ZZ= 29.0775 Eigenvalues: 23.4782 28.0040 31.8123 56 H Isotropic = 31.7932 Anisotropy = 15.6206 XX= 30.7027 YX= -2.5487 ZX= 8.7316 XY= -3.2248 YY= 29.6570 ZY= 1.7063 XZ= 9.4003 YZ= 1.4249 ZZ= 35.0200 Eigenvalues: 22.1452 31.0275 42.2070 57 H Isotropic = 27.3812 Anisotropy = 7.6167 XX= 25.3176 YX= 0.1932 ZX= -1.6230 XY= 2.1988 YY= 30.2054 ZY= -3.4813 XZ= -1.1457 YZ= -2.8187 ZZ= 26.6205 Eigenvalues: 24.2609 25.4236 32.4590 58 H Isotropic = 28.0235 Anisotropy = 5.4678 XX= 28.0579 YX= 0.8520 ZX= -3.8081 XY= 0.3097 YY= 28.1009 ZY= -1.7120 XZ= -2.9140 YZ= -0.1616 ZZ= 27.9119 Eigenvalues: 24.6022 27.7997 31.6687 59 H Isotropic = 28.2525 Anisotropy = 3.0400 XX= 26.0120 YX= -0.3858 ZX= 0.0777 XY= -0.1700 YY= 30.1441 ZY= 0.7684 XZ= 0.4777 YZ= 0.1490 ZZ= 28.6013 Eigenvalues: 25.9569 28.5213 30.2792 60 H Isotropic = 31.4961 Anisotropy = 18.4010 XX= 30.8547 YX= -2.6034 ZX= 5.7146 XY= -3.3782 YY= 36.8021 ZY= -7.9031 XZ= 4.7012 YZ= -8.9673 ZZ= 26.8317 Eigenvalues: 20.9448 29.7802 43.7635 61 H Isotropic = 27.7115 Anisotropy = 5.0552 XX= 30.6709 YX= 0.5934 ZX= 2.0814 XY= -1.0015 YY= 27.0843 ZY= 0.5429 XZ= 0.9696 YZ= 1.7277 ZZ= 25.3793 Eigenvalues: 24.4661 27.5868 31.0816 62 H Isotropic = 29.1144 Anisotropy = 6.6653 XX= 25.4163 YX= -1.6608 ZX= 1.0037 XY= -2.4770 YY= 33.0322 ZY= -0.5283 XZ= 1.5788 YZ= 1.1984 ZZ= 28.8946 Eigenvalues: 24.4868 29.2984 33.5579 63 H Isotropic = 28.9817 Anisotropy = 4.0445 XX= 28.7886 YX= 2.2043 ZX= -1.8037 XY= 2.3150 YY= 28.0490 ZY= -0.6911 XZ= -1.1806 YZ= 0.5842 ZZ= 30.1075 Eigenvalues: 25.9101 29.3570 31.6781 64 H Isotropic = 28.3069 Anisotropy = 3.6086 XX= 27.2306 YX= -1.0993 ZX= -0.3836 XY= -2.4128 YY= 28.2912 ZY= 2.2520 XZ= -0.1421 YZ= 0.3023 ZZ= 29.3990 Eigenvalues: 25.8318 28.3764 30.7127 65 H Isotropic = 28.6544 Anisotropy = 8.9127 XX= 31.6978 YX= 1.3976 ZX= 2.1454 XY= 3.2252 YY= 32.0649 ZY= 1.0399 XZ= 2.2638 YZ= 0.8758 ZZ= 22.2007 Eigenvalues: 21.6944 29.6727 34.5962 66 H Isotropic = 30.6175 Anisotropy = 20.2520 XX= 35.2146 YX= 5.2359 ZX= -6.2813 XY= 5.3662 YY= 33.4271 ZY= -7.1153 XZ= -5.6779 YZ= -8.3303 ZZ= 23.2107 Eigenvalues: 18.5070 29.2266 44.1188 67 H Isotropic = 28.4288 Anisotropy = 4.4047 XX= 29.9656 YX= 2.4843 ZX= 2.6543 XY= -0.2092 YY= 29.3428 ZY= -1.1546 XZ= 2.5361 YZ= -1.4743 ZZ= 25.9778 Eigenvalues: 24.1513 29.7698 31.3653 68 H Isotropic = 28.2668 Anisotropy = 3.2860 XX= 27.9510 YX= -1.0542 ZX= 1.0579 XY= -1.2606 YY= 27.8200 ZY= 0.1188 XZ= 1.0123 YZ= -2.0642 ZZ= 29.0293 Eigenvalues: 26.7263 27.6166 30.4574 69 H Isotropic = 27.4026 Anisotropy = 6.8088 XX= 25.8782 YX= -1.1289 ZX= -0.4804 XY= -1.3549 YY= 31.3847 ZY= 1.9996 XZ= -1.0804 YZ= 0.5706 ZZ= 24.9450 Eigenvalues: 24.4547 25.8113 31.9418 70 H Isotropic = 28.0515 Anisotropy = 8.3584 XX= 32.2271 YX= -2.8126 ZX= -1.7214 XY= -0.8197 YY= 31.1630 ZY= -0.3371 XZ= -1.3429 YZ= -1.5418 ZZ= 20.7643 Eigenvalues: 20.4331 30.0976 33.6238 71 H Isotropic = 31.0918 Anisotropy = 18.6241 XX= 42.0491 YX= 0.1942 ZX= 4.7316 XY= 0.1961 YY= 20.7616 ZY= -3.8013 XZ= 3.9140 YZ= -1.9597 ZZ= 30.4646 Eigenvalues: 19.8850 29.8825 43.5078 72 H Isotropic = 31.8813 Anisotropy = 20.1902 XX= 40.3251 YX= 6.1572 ZX= 7.0253 XY= 6.8126 YY= 27.6738 ZY= -1.2589 XZ= 7.1026 YZ= -0.0410 ZZ= 27.6450 Eigenvalues: 21.9941 28.3084 45.3414 73 H Isotropic = 28.4968 Anisotropy = 25.0552 XX= 21.4803 YX= -1.3886 ZX= 3.1657 XY= -1.2261 YY= 39.2955 ZY= -10.1090 XZ= 3.0123 YZ= -11.1968 ZZ= 24.7145 Eigenvalues: 17.7881 22.5020 45.2003 74 H Isotropic = 28.3599 Anisotropy = 7.1637 XX= 28.1014 YX= -1.9085 ZX= -0.5567 XY= -1.7741 YY= 24.6961 ZY= -3.5439 XZ= -0.9742 YZ= -1.8015 ZZ= 32.2821 Eigenvalues: 23.0650 28.8788 33.1357 75 H Isotropic = 27.4629 Anisotropy = 9.0515 XX= 30.3792 YX= 3.1199 ZX= 1.0131 XY= 4.2843 YY= 28.2363 ZY= 1.5032 XZ= 1.7597 YZ= 0.8194 ZZ= 23.7731 Eigenvalues: 23.4334 25.4581 33.4972 76 H Isotropic = 29.1728 Anisotropy = 4.4621 XX= 31.1304 YX= 0.0705 ZX= -0.4365 XY= 1.2312 YY= 31.6105 ZY= -1.6088 XZ= 0.2211 YZ= -0.1362 ZZ= 24.7775 Eigenvalues: 24.6677 30.7032 32.1475 77 H Isotropic = 32.6842 Anisotropy = 15.4782 XX= 28.1259 YX= 3.5835 ZX= -2.9459 XY= 4.5363 YY= 38.3143 ZY= -5.6729 XZ= -2.1501 YZ= -5.4624 ZZ= 31.6123 Eigenvalues: 26.5617 28.4878 43.0030 78 H Isotropic = 29.5493 Anisotropy = 5.6998 XX= 28.3673 YX= -1.2914 ZX= -0.9534 XY= -1.3083 YY= 32.5978 ZY= 1.8997 XZ= -1.7841 YZ= 0.3397 ZZ= 27.6828 Eigenvalues: 26.6127 28.6860 33.3492 79 H Isotropic = 28.2863 Anisotropy = 7.6226 XX= 27.6640 YX= -3.7741 ZX= 1.7202 XY= -1.7964 YY= 30.4495 ZY= 3.9400 XZ= 1.4487 YZ= 3.8156 ZZ= 26.7455 Eigenvalues: 22.6378 28.8531 33.3680 80 H Isotropic = 27.5642 Anisotropy = 6.0712 XX= 30.8845 YX= 1.7986 ZX= -1.9569 XY= 0.2830 YY= 21.9681 ZY= -0.4528 XZ= -0.0670 YZ= -0.0931 ZZ= 29.8399 Eigenvalues: 21.8452 29.2357 31.6116 81 H Isotropic = 31.7239 Anisotropy = 17.9016 XX= 35.3164 YX= -6.4499 ZX= -4.7204 XY= -6.6537 YY= 28.2569 ZY= 6.2223 XZ= -5.7101 YZ= 4.5847 ZZ= 31.5984 Eigenvalues: 23.5270 27.9864 43.6584 82 H Isotropic = 27.0030 Anisotropy = 9.7065 XX= 27.5325 YX= 2.6037 ZX= 3.1609 XY= 2.6220 YY= 28.3561 ZY= 4.3027 XZ= 2.9148 YZ= 3.4157 ZZ= 25.1203 Eigenvalues: 22.2275 25.3075 33.4740 83 H Isotropic = 28.6071 Anisotropy = 33.0934 XX= 42.6149 YX= -11.0316 ZX= -9.7479 XY= -10.7531 YY= 21.5376 ZY= 4.3761 XZ= -8.5800 YZ= 3.5501 ZZ= 21.6690 Eigenvalues: 16.9166 18.2354 50.6694 84 H Isotropic = 31.7328 Anisotropy = 16.1915 XX= 32.8884 YX= -5.4451 ZX= 0.2467 XY= -6.8251 YY= 35.7114 ZY= -6.4450 XZ= -0.0531 YZ= -7.0495 ZZ= 26.5986 Eigenvalues: 22.1466 30.5247 42.5272 85 H Isotropic = 28.7322 Anisotropy = 27.5090 XX= 21.8405 YX= 7.3954 ZX= 0.7946 XY= 8.9665 YY= 41.2456 ZY= 8.4385 XZ= 1.9069 YZ= 8.0990 ZZ= 23.1104 Eigenvalues: 17.9138 21.2112 47.0715 86 H Isotropic = 32.5156 Anisotropy = 22.7254 XX= 31.3074 YX= -0.2730 ZX= 8.2616 XY= -0.6207 YY= 24.9869 ZY= 8.0878 XZ= 7.1120 YZ= 8.2693 ZZ= 41.2525 Eigenvalues: 20.3291 29.5518 47.6658 87 H Isotropic = 31.7075 Anisotropy = 19.4994 XX= 26.3058 YX= -2.2076 ZX= 0.7382 XY= -0.6456 YY= 25.9671 ZY= -5.6349 XZ= 1.5505 YZ= -5.7250 ZZ= 42.8496 Eigenvalues: 23.7922 26.6232 44.7071 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14605 -19.13491 -19.13211 -19.13130 -19.12947 Alpha occ. eigenvalues -- -19.12882 -19.12620 -19.12607 -19.12354 -19.12345 Alpha occ. eigenvalues -- -19.12158 -19.12054 -19.10966 -19.10823 -19.10690 Alpha occ. eigenvalues -- -19.10549 -19.10390 -19.10306 -19.10023 -19.09602 Alpha occ. eigenvalues -- -19.07248 -10.28234 -10.27655 -10.27445 -10.26766 Alpha occ. eigenvalues -- -10.24384 -10.23791 -10.23701 -10.23141 -10.22975 Alpha occ. eigenvalues -- -10.22902 -10.22725 -10.22665 -10.22504 -10.22327 Alpha occ. eigenvalues -- -10.22261 -10.22187 -10.22170 -10.21927 -10.21904 Alpha occ. eigenvalues -- -10.21880 -10.21795 -10.21753 -10.21296 -10.19861 Alpha occ. eigenvalues -- -1.11295 -1.11050 -1.10665 -1.10476 -1.08127 Alpha occ. eigenvalues -- -1.07935 -1.06126 -1.05835 -1.05790 -1.05626 Alpha occ. eigenvalues -- -1.05185 -1.05026 -1.04567 -1.04405 -1.03760 Alpha occ. eigenvalues -- -1.03552 -1.03428 -1.03174 -1.03169 -1.02850 Alpha occ. eigenvalues -- -1.01018 -0.82714 -0.82063 -0.81523 -0.81155 Alpha occ. eigenvalues -- -0.80250 -0.79110 -0.78440 -0.78015 -0.72885 Alpha occ. eigenvalues -- -0.71766 -0.70396 -0.69617 -0.68070 -0.66372 Alpha occ. eigenvalues -- -0.65975 -0.64456 -0.64039 -0.63565 -0.63016 Alpha occ. eigenvalues -- -0.62874 -0.60627 -0.59230 -0.58603 -0.58155 Alpha occ. eigenvalues -- -0.57243 -0.55733 -0.55379 -0.55206 -0.54653 Alpha occ. eigenvalues -- -0.54381 -0.54262 -0.53865 -0.53603 -0.53277 Alpha occ. eigenvalues -- -0.52983 -0.51974 -0.51704 -0.51658 -0.51110 Alpha occ. eigenvalues -- -0.50626 -0.50152 -0.49311 -0.49276 -0.48479 Alpha occ. eigenvalues -- -0.48220 -0.47753 -0.46957 -0.46834 -0.46380 Alpha occ. eigenvalues -- -0.46205 -0.45873 -0.45617 -0.45348 -0.44943 Alpha occ. eigenvalues -- -0.44740 -0.44285 -0.43746 -0.43043 -0.42350 Alpha occ. eigenvalues -- -0.42183 -0.41816 -0.41702 -0.41452 -0.40773 Alpha occ. eigenvalues -- -0.40592 -0.40157 -0.39596 -0.38874 -0.38524 Alpha occ. eigenvalues -- -0.38221 -0.37362 -0.37222 -0.36454 -0.36085 Alpha occ. eigenvalues -- -0.35968 -0.35815 -0.35635 -0.35189 -0.35004 Alpha occ. eigenvalues -- -0.34251 -0.33822 -0.33538 -0.33145 -0.32825 Alpha occ. eigenvalues -- -0.32092 -0.31920 -0.31627 -0.31330 -0.30792 Alpha occ. eigenvalues -- -0.30691 -0.30146 -0.29762 -0.29435 -0.29285 Alpha occ. eigenvalues -- -0.29145 -0.28868 -0.28797 -0.28687 -0.27862 Alpha occ. eigenvalues -- -0.27571 -0.27465 -0.26678 -0.26247 -0.25931 Alpha occ. eigenvalues -- -0.25735 -0.25483 -0.24987 -0.24841 -0.24592 Alpha occ. eigenvalues -- -0.23812 -0.23521 Alpha virt. eigenvalues -- 0.07224 0.07836 0.08830 0.09527 0.09893 Alpha virt. eigenvalues -- 0.10136 0.10183 0.11035 0.11778 0.11881 Alpha virt. eigenvalues -- 0.12298 0.12891 0.13206 0.13754 0.13806 Alpha virt. eigenvalues -- 0.14019 0.14121 0.14537 0.15369 0.15941 Alpha virt. eigenvalues -- 0.16162 0.16537 0.17064 0.17555 0.17651 Alpha virt. eigenvalues -- 0.17792 0.18113 0.18416 0.18661 0.19037 Alpha virt. eigenvalues -- 0.19225 0.19330 0.19388 0.19573 0.20026 Alpha virt. eigenvalues -- 0.20362 0.20750 0.20863 0.21366 0.21432 Alpha virt. eigenvalues -- 0.21537 0.21925 0.22222 0.22326 0.22578 Alpha virt. eigenvalues -- 0.22940 0.23162 0.23403 0.23814 0.24188 Alpha virt. eigenvalues -- 0.24463 0.24838 0.25093 0.25291 0.25479 Alpha virt. eigenvalues -- 0.26272 0.26336 0.26484 0.26772 0.27639 Alpha virt. eigenvalues -- 0.27871 0.28050 0.28493 0.28661 0.28955 Alpha virt. eigenvalues -- 0.29262 0.29592 0.30190 0.30638 0.31110 Alpha virt. eigenvalues -- 0.31273 0.31889 0.32210 0.32546 0.32615 Alpha virt. eigenvalues -- 0.33068 0.33435 0.34292 0.34464 0.34789 Alpha virt. eigenvalues -- 0.35244 0.35408 0.36149 0.36680 0.36960 Alpha virt. eigenvalues -- 0.37625 0.38693 0.38894 0.39560 0.42182 Alpha virt. eigenvalues -- 0.66594 0.67509 0.68603 0.68729 0.68900 Alpha virt. eigenvalues -- 0.69247 0.70085 0.70642 0.70793 0.71307 Alpha virt. eigenvalues -- 0.72248 0.72628 0.73024 0.73387 0.73934 Alpha virt. eigenvalues -- 0.74196 0.74394 0.74772 0.75401 0.75679 Alpha virt. eigenvalues -- 0.76442 0.77005 0.77449 0.77810 0.78173 Alpha virt. eigenvalues -- 0.78259 0.78658 0.79225 0.79509 0.79568 Alpha virt. eigenvalues -- 0.80065 0.80431 0.80559 0.81052 0.81462 Alpha virt. eigenvalues -- 0.81676 0.81862 0.82197 0.83216 0.83686 Alpha virt. eigenvalues -- 0.83930 0.84864 0.85128 0.85994 0.86430 Alpha virt. eigenvalues -- 0.87071 0.88123 0.88277 0.88512 0.89369 Alpha virt. eigenvalues -- 0.89575 0.90272 0.90434 0.91644 0.92524 Alpha virt. eigenvalues -- 0.93240 0.93956 0.94380 0.95441 0.96384 Alpha virt. eigenvalues -- 0.97508 0.97891 0.98316 0.98885 0.99127 Alpha virt. eigenvalues -- 1.00250 1.00533 1.00976 1.01535 1.02278 Alpha virt. eigenvalues -- 1.02984 1.03195 1.03281 1.03606 1.03903 Alpha virt. eigenvalues -- 1.04391 1.05230 1.05482 1.06032 1.06517 Alpha virt. eigenvalues -- 1.07042 1.07560 1.08056 1.08665 1.09201 Alpha virt. eigenvalues -- 1.09458 1.10142 1.10865 1.11622 1.12369 Alpha virt. eigenvalues -- 1.12895 1.13075 1.13374 1.13651 1.13988 Alpha virt. eigenvalues -- 1.14415 1.15607 1.15861 1.16614 1.17351 Alpha virt. eigenvalues -- 1.19305 1.19516 1.20226 1.20431 1.23001 Alpha virt. eigenvalues -- 1.25933 1.27689 1.29315 1.30241 1.31796 Alpha virt. eigenvalues -- 1.33621 1.35099 1.37031 1.41550 1.43303 Alpha virt. eigenvalues -- 1.43895 1.47268 1.50572 1.52116 1.52276 Alpha virt. eigenvalues -- 1.54008 1.54639 1.54951 1.55448 1.55774 Alpha virt. eigenvalues -- 1.56676 1.58122 1.58660 1.59469 1.60261 Alpha virt. eigenvalues -- 1.60494 1.60844 1.61511 1.61615 1.62187 Alpha virt. eigenvalues -- 1.63104 1.63765 1.64104 1.64228 1.64507 Alpha virt. eigenvalues -- 1.64886 1.65299 1.66332 1.66673 1.67219 Alpha virt. eigenvalues -- 1.67894 1.68038 1.68452 1.68871 1.69067 Alpha virt. eigenvalues -- 1.69354 1.70379 1.70699 1.71305 1.71942 Alpha virt. eigenvalues -- 1.71997 1.72232 1.72630 1.73184 1.73669 Alpha virt. eigenvalues -- 1.75306 1.75900 1.76230 1.77314 1.78089 Alpha virt. eigenvalues -- 1.78829 1.78969 1.80201 1.81063 1.81795 Alpha virt. eigenvalues -- 1.83005 1.83443 1.83958 1.84930 1.86569 Alpha virt. eigenvalues -- 1.87458 1.88674 1.89343 1.91060 1.93750 Alpha virt. eigenvalues -- 1.93974 1.94868 1.96555 1.98132 1.99600 Alpha virt. eigenvalues -- 1.99874 2.00910 2.01468 2.02836 2.02951 Alpha virt. eigenvalues -- 2.03394 2.04439 2.05347 2.05612 2.05830 Alpha virt. eigenvalues -- 2.06957 2.07136 2.07965 2.08129 2.08600 Alpha virt. eigenvalues -- 2.08980 2.09969 2.10346 2.10776 2.11092 Alpha virt. eigenvalues -- 2.12175 2.12377 2.13057 2.13753 2.13833 Alpha virt. eigenvalues -- 2.14406 2.14964 2.15049 2.15980 2.16731 Alpha virt. eigenvalues -- 2.17522 2.17792 2.18096 2.18819 2.19167 Alpha virt. eigenvalues -- 2.19485 2.20064 2.21099 2.22222 2.22579 Alpha virt. eigenvalues -- 2.22903 2.24121 2.24392 2.24646 2.25027 Alpha virt. eigenvalues -- 2.25588 2.26738 2.27096 2.27943 2.28198 Alpha virt. eigenvalues -- 2.29194 2.29688 2.30262 2.31248 2.32012 Alpha virt. eigenvalues -- 2.32531 2.33393 2.35164 2.35226 2.36048 Alpha virt. eigenvalues -- 2.36979 2.37336 2.37995 2.38651 2.40375 Alpha virt. eigenvalues -- 2.40660 2.41227 2.41868 2.43304 2.43837 Alpha virt. eigenvalues -- 2.44325 2.45013 2.45572 2.46022 2.46933 Alpha virt. eigenvalues -- 2.47178 2.47785 2.49138 2.49910 2.51125 Alpha virt. eigenvalues -- 2.52649 2.52712 2.53301 2.53870 2.53983 Alpha virt. eigenvalues -- 2.55903 2.56552 2.57144 2.58250 2.58491 Alpha virt. eigenvalues -- 2.59175 2.60566 2.61996 2.62146 2.62578 Alpha virt. eigenvalues -- 2.63137 2.63238 2.63673 2.64495 2.64862 Alpha virt. eigenvalues -- 2.65059 2.65519 2.65817 2.67575 2.67746 Alpha virt. eigenvalues -- 2.68343 2.68813 2.68989 2.69677 2.70253 Alpha virt. eigenvalues -- 2.70558 2.71436 2.71616 2.72631 2.73658 Alpha virt. eigenvalues -- 2.74114 2.74635 2.74755 2.76330 2.78477 Alpha virt. eigenvalues -- 2.79134 2.80533 2.80822 2.81180 2.82031 Alpha virt. eigenvalues -- 2.82297 2.83144 2.83378 2.83503 2.83721 Alpha virt. eigenvalues -- 2.83839 2.84192 2.85564 2.86934 2.88195 Alpha virt. eigenvalues -- 2.88569 2.88802 2.89302 2.91160 2.94120 Alpha virt. eigenvalues -- 2.96877 3.01533 3.19379 3.24784 3.25113 Alpha virt. eigenvalues -- 3.26873 3.29174 3.30926 3.33826 3.35248 Alpha virt. eigenvalues -- 3.35757 3.37341 3.37856 3.38960 3.42159 Alpha virt. eigenvalues -- 3.43126 3.46373 3.49146 3.52465 3.58994 Alpha virt. eigenvalues -- 3.62722 3.66855 3.74956 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.062100 2 C 0.006469 3 O -0.528573 4 C 0.055457 5 O -0.546922 6 C 0.016393 7 C 0.413528 8 C -0.006976 9 O -0.488639 10 C 0.337000 11 O -0.544469 12 O -0.532337 13 C 0.041836 14 O -0.479501 15 O -0.557377 16 C 0.359521 17 C 0.037093 18 C 0.081209 19 O -0.464444 20 C 0.063828 21 O -0.527925 22 C 0.068555 23 C -0.027044 24 C 0.002854 25 O -0.495538 26 C 0.024271 27 C 0.067014 28 C -0.006447 29 C -0.012437 30 O -0.481058 31 O -0.476810 32 O -0.502780 33 O -0.528209 34 C 0.002947 35 C 0.019093 36 O -0.461930 37 C 0.059073 38 C -0.004282 39 O -0.489484 40 C 0.304502 41 O -0.511061 42 O -0.472912 43 O -0.507778 44 O -0.482302 45 O -0.490213 46 H 0.177815 47 H 0.231399 48 H 0.193174 49 H 0.167160 50 H 0.161070 51 H 0.142782 52 H 0.193500 53 H 0.264575 54 H 0.198552 55 H 0.181412 56 H 0.261198 57 H 0.176671 58 H 0.214141 59 H 0.173765 60 H 0.262733 61 H 0.195874 62 H 0.144157 63 H 0.158380 64 H 0.153682 65 H 0.118632 66 H 0.262176 67 H 0.165196 68 H 0.184959 69 H 0.226685 70 H 0.210596 71 H 0.259156 72 H 0.265846 73 H 0.271165 74 H 0.133961 75 H 0.161384 76 H 0.178733 77 H 0.256885 78 H 0.156626 79 H 0.145072 80 H 0.165860 81 H 0.280131 82 H 0.174912 83 H 0.269983 84 H 0.259091 85 H 0.262276 86 H 0.270921 87 H 0.272420 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.239914 2 C 0.237868 3 O -0.528573 4 C 0.248631 5 O -0.546922 6 C 0.344623 7 C 0.556310 8 C 0.186524 9 O -0.224064 10 C 0.535551 11 O -0.544469 12 O -0.532337 13 C 0.223249 14 O -0.218303 15 O -0.557377 16 C 0.536192 17 C 0.251234 18 C 0.254974 19 O -0.201711 20 C 0.259703 21 O -0.527925 22 C 0.212712 23 C 0.131337 24 C 0.275168 25 O -0.233362 26 C 0.189467 27 C 0.251973 28 C 0.220238 29 C 0.198159 30 O -0.221902 31 O -0.210964 32 O -0.231615 33 O -0.528209 34 C 0.298292 35 C 0.197826 36 O -0.205045 37 C 0.215699 38 C 0.306649 39 O -0.209353 40 C 0.479415 41 O -0.241078 42 O -0.213822 43 O -0.245502 44 O -0.211380 45 O -0.217794 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 H 0.000000 72 H 0.000000 73 H 0.000000 74 H 0.000000 75 H 0.000000 76 H 0.000000 77 H 0.000000 78 H 0.000000 79 H 0.000000 80 H 0.000000 81 H 0.000000 82 H 0.000000 83 H 0.000000 84 H 0.000000 85 H 0.000000 86 H 0.000000 87 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 27527.7491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1298 Y= 1.0743 Z= -2.9989 Tot= 5.2156 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C24H42O21\MILO\12-Jan-2007\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\glycogen_3482\\0,1\C ,0,-0.2536330873,0.9626392446,-1.4170886943\C,0,1.0339757848,0.0954937 142,-1.4127868018\O,0,-1.0572781959,0.3920394565,-0.3718259277\C,0,0.0 108913324,2.4565983321,-1.1727981472\O,0,2.2230735261,0.7669514502,-1. 8690303365\C,0,0.9681177883,-1.0918064574,-2.3774738279\C,0,-2.3905117 787,0.7851690133,-0.2701948198\C,0,1.3099426453,2.9701719231,-1.793601 5947\O,0,-1.0848325528,3.2047427221,-1.7112588394\C,0,2.4718657813,2.0 669809235,-1.4025330608\O,0,-0.1830032525,-1.8951454428,-2.1613093602\ O,0,-3.0775885691,-0.3789304507,0.1931035676\C,0,-2.6096648185,1.98133 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File lengths (MBytes): RWF= 223 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 03 at Fri Jan 12 16:02:06 2007.